https://wiki.yambo-code.eu/wiki/api.php?action=feedcontributions&feedformat=atom&user=Marini 2026-05-17T15:20:58Z User contributions MediaWiki 1.39.8 https://wiki.yambo-code.eu/wiki/index.php?title=Tutorials&diff=4972 2021-04-21T14:35:16Z

<p>Marini: /* Tutorial files */</p> <hr /> <div>&lt;!-- '''ICTP students should start [[ICTP2020|HERE]]''' --&gt;<br /> <br /> If you are starting out with Yambo, or even an experienced user, we recommend that you complete the following tutorials before trying to use Yambo for your system.<br /> <br /> The tutorials are meant to give some introductory background to the key concepts behind Yambo. Practical topics such as convergence are also discussed. <br /> Nonetheless, users are invited to first read and study the [[lectures|background material]] in order to get familiar with the fundamental physical quantities.<br /> <br /> Two kinds of tutorials are provided: '''stand-alone''' and '''modular'''.<br /> <br /> == Tutorial files ==<br /> <br /> The tutorial CORE databases can be obtained<br /> <br /> * from the [[Yambo_Virtual_Machine|Yambo Virtual Machine]] <br /> * from the Yambo web-page<br /> * from the Yambo GIT tutorial repository <br /> <br /> === From the Yambo Virtual Machine (VM) ===<br /> If you are using the VM, a recent version of the tutorial files is provided.Follow these [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files| instructions]] to update the tutorial files to the most recent version.<br /> <br /> === From the Yambo website ===<br /> If you are using your own installation or the docker, the files needed to run the tutorials can be downloaded from the lists below. <br /> <br /> After downloading the tar.gz files just unpack them in '''the YAMBO_TUTORIALS''' folder. For example<br /> $ mkdir YAMBO_TUTORIALS<br /> $ mv hBN.tar.gz YAMBO_TUTORIALS<br /> $ cd YAMBO_TUTORIALS<br /> $ tar -xvfz hBN.tar.gz<br /> $ ls YAMBO_TUTORIALS<br /> hBN<br /> <br /> ====Files needed for modular tutorials====<br /> All of the following should be downloaded prior to following the modular tutorials:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-convergence-kpoints.tar.gz hBN-convergence-kpoints.tar.gz],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz],<br /> &lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN_DBs.tar.gz hBN_DBs.tar.gz],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-convergence-kpoints_DBs.tar.gz hBN-convergence-kpoints_DBs.tar.gz],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D_DBs.tar.gz hBN-2D_DBs.tar.gz],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para_DBs.tar.gz hBN-2D-para_DBs.tar.gz]<br /> <br /> ====Files needed for stand-alone tutorials====<br /> At the start of each tutorial you will be told which specific file needs to be downloaded:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Silicon.tar.gz Silicon.tar.gz],<br /> [http://www.yambo-code.org/educational/tutorials/files/LiF.tar.gz LiF.tar.gz]<br /> &lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Silicon_DBs.tar.gz Silicon_DBs.tar.gz],<br /> [http://www.yambo-code.org/educational/tutorials/files/LiF_DBs.tar.gz LiF_DBs.tar.gz],<br /> &lt;!--<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_surface.tar.gz Si_surface.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_wire.tar.gz Si_wire.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/H2.tar.gz H2.tar.gz]<br /> --&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Aluminum.tar.gz Aluminum.tar.gz],<br /> &lt;!--[http://www.yambo-code.org/educational/tutorials/files/GaSb.tar.gz GaSb.tar.gz]--&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Hydrogen_Chain.tar.gz Hydrogen_Chain.tar.gz]<br /> &lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Aluminum_DBs.tar.gz Aluminum_DBs.tar.gz],<br /> [http://www.yambo-code.org/educational/tutorials/files/Hydrogen_Chain_DBs.tar.gz Hydrogen_Chain_DBs.tar.gz]<br /> <br /> === From the Git Tutorial Repository (advanced users) ===<br /> If you are using your own installation or the docker, the [https://github.com/yambo-code/tutorials tutorials repository] contains the updated tutorials CORE databases. To use it<br /> $ git clone https://github.com/yambo-code/tutorials.git YAMBO_TUTORIALS<br /> $ cd YAMBO_TUTORIALS<br /> $ ./setup.pl -install<br /> <br /> == &lt;span id=&quot;Stand-alone overview&quot;&gt;&lt;/span&gt;Stand-alone tutorials ==<br /> <br /> These tutorials are self-contained and cover a variety of mixed topics, both physical and methodological. They are designed to be followed from start to finish in one page and do not require previous knowledge of yambo. Each tutorial requires download of a specific core database, and typically they cover a specific physical system (like bulk GaSb or a hydrogen chain). Ground state input files and pseudopotentials are provided. Output files are also provided for reference.<br /> <br /> These tutorials can be accessed directly from this page of from the side bar. They include different kind of subjects:<br /> <br /> === Basic ===<br /> * [[LiF|Linear Response in 3D. Excitons at work]]<br /> &lt;!--<br /> * [[Si_Surface|Linear Response in 2D]]<br /> * [[Si_wire|Linear Response in 1D]]<br /> * [[H2|Linear Response in 0D]]<br /> --&gt;<br /> * [[Silicon|GW convergence]]<br /> <br /> === Advanced ===<br /> * [[Hydrogen chain|TDDFT Failure and long range correlations]]<br /> * [[Linear response from real time simulations]]<br /> <br /> ==== GW and Quasi-particles ====<br /> <br /> * [[Real_Axis_and_Lifetimes|Real Axis and Lifetimes]]<br /> * [[Self-consistent GW on eigenvalues only]]<br /> <br /> ==== Electron phonon coupling ====<br /> * [[Electron Phonon Coupling|Electron Phonon Coupling]]<br /> * [[Optical properties at finite temperature]]<br /> <br /> ==== Non linear response ====<br /> <br /> * [http://www.attaccalite.com/lumen/linear_response.html Linear response using Dynamical Berry phase]<br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> * [http://www.attaccalite.com/lumen/thg_in_silicon.html Third Harmonic Generation]<br /> * [http://www.attaccalite.com/lumen/spin_orbit.html Spin-orbit coupling and non-linear response]<br /> &lt;!--<br /> <br /> * [[SOC|Spin-Orbit Coupling MBPT]]<br /> * [[Kerr|Kerr]]<br /> * [[Real_Time|Real-Time]]<br /> --&gt;<br /> <br /> &lt;!-- For each TUTORIAL (Solid_LiF, Solid_Al, ...) , therefore, you can download the ground state files (zip archive named TUTORIAL_ground_state.zip) and generate the Yambo databases from your own by running abinit/PWscf and a2y/p2y. In this case the Yambo input and reference files are contained in the zip file (TUTORIAL_reference_files.zip). Alternatively, if (and only if) you have compiled yambo with the NetCDF support you can directly download the zip files containing the Yambo core databases (TUTORIAL_NETCDF_databases_and_reference_files.zip). These are generated using the NetCDF interface in order to be readable in any platform.<br /> After you have downloaded the tutorial zip files and unziped them you should have now a tutorial tree:<br /> localhost:&gt; ls <br /> YAMBO_TUTORIALS/<br /> localhost:&gt; ls YAMBO_TUTORIALS/<br /> COPYING Fantastic_Dimensions/ Hydrogen_Chain/ README Solid_LiF/ Solid_Al/ SiH4/ ...<br /> In each folder you will find an Abinit or Pwscf subfolder in case you have downloaded the ground state zip files and the YAMBO subfolder. The tutorials start by entering the YAMBO subfolder and followinf the informations provided in the tutorial documentation. --&gt;<br /> <br /> == &lt;span id=&quot;Modular overview&quot;&gt;&lt;/span&gt;Modular tutorials ==<br /> These tutorials are designed to provide a deeper understanding of specific yambo tasks and runlevels. They are designed to avoid repetition of common procedures and physical concepts. As such, they make use of the same physical systems: bulk hexagonal boron nitride ''hBN'' and a hBN sheet ''hBN-2D''.<br /> <br /> ====Introduction====<br /> * [[First steps: a walk through from DFT to optical properties]]<br /> ====Quasiparticles in the GW approximation====<br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> ====Using Yambo in Parallel====<br /> This modules contains very general discussions of the parallel environment of Yambo. Still the actual run of the code is specific to the CECAM cluster. If you want to run these modules just replace the parallel queue instructions with simple MPI commands.<br /> <br /> * [[GW_parallel_strategies|Parallel GW (CECAM specific)]]: strategies for running Yambo in parallel<br /> [[GW_parallel_strategies_CECAM]]<br /> * [[Pushing_convergence_in_parallel|GW convergence (CECAM specific)]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> ====Excitons and the Bethe-Salpeter Equation====<br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> &lt;!--* [[Two particle excitations]] (try to bypass this page) : Learn how to set up and run calculations to obtain and analyze an optical absorption spectrum of bulk and low dimension materials by using the Bethe-Salpeter equation--&gt;<br /> <br /> ====Yambo-python driver====<br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> &lt;!--<br /> ====Real-time simulations====<br /> * [[Breaking of symmetries]]<br /> * [[Independent-Particle Approximation Dynamics. Delta Pulse]]<br /> * [[Post-processing. Optical Response]]<br /> --&gt;<br /> <br /> &lt;!-- [[Instructions for CECAM students]] --&gt;<br /> <br /> === Modules ===<br /> Alternatively, users can learn more about a specific runlevel or task by looking at the individual '''[[Modules|documentation modules]]'''. These provide a focus on the input parameters, run time behaviour, and underlying physics. Although they can be followed separately, non-experts are urged to follow them as part of the more structured tutorials given above.<br /> <br /> == &lt;span id=&quot;Schools&quot;&gt;&lt;/span&gt;Schools ==<br /> <br /> * [[ICTP2020]]<br /> * [[CECAM VIRTUAL 2021]]</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Tutorials&diff=4971 2021-04-21T14:32:09Z

<p>Marini: /* From the Yambo website */</p> <hr /> <div>&lt;!-- '''ICTP students should start [[ICTP2020|HERE]]''' --&gt;<br /> <br /> If you are starting out with Yambo, or even an experienced user, we recommend that you complete the following tutorials before trying to use Yambo for your system.<br /> <br /> The tutorials are meant to give some introductory background to the key concepts behind Yambo. Practical topics such as convergence are also discussed. <br /> Nonetheless, users are invited to first read and study the [[lectures|background material]] in order to get familiar with the fundamental physical quantities.<br /> <br /> Two kinds of tutorials are provided: '''stand-alone''' and '''modular'''.<br /> <br /> == Tutorial files ==<br /> <br /> The tutorial CORE databases can be obtained<br /> <br /> * from the [[Yambo_Virtual_Machine|Yambo Virtual Machine]] <br /> * from the Yambo web-page<br /> * from the Yambo GIT tutorial repository <br /> <br /> === From the Yambo Virtual Machine (VM) ===<br /> If you are using the VM, a recent version of the tutorial files is provided.Follow these [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files| instructions]] to update the tutorial files to the most recent version.<br /> <br /> === From the Yambo website ===<br /> If you are using your own installation or the docker, the files needed to run the tutorials can be downloaded from the lists below. <br /> <br /> After downloading the tar.gz files just unpack them in '''the YAMBO_TUTORIALS''' folder. For example<br /> $ mkdir YAMBO_TUTORIALS<br /> $ mv hBN.tar.gz YAMBO_TUTORIALS<br /> $ cd YAMBO_TUTORIALS<br /> $ tar -xvfz hBN.tar.gz<br /> $ ls YAMBO_TUTORIALS<br /> hBN<br /> <br /> ====Files needed for modular tutorials====<br /> All of the following should be downloaded prior to following the modular tutorials:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-convergence-kpoints.tar.gz hBN-convergence-kpoints.tar.gz],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz]<br /> <br /> ====Files needed for stand-alone tutorials====<br /> At the start of each tutorial you will be told which specific file needs to be downloaded:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Silicon.tar.gz Silicon.tar.gz],<br /> [http://www.yambo-code.org/educational/tutorials/files/Silicon_DBs.tar.gz Silicon_DBs.tar.gz],<br /> [http://www.yambo-code.org/educational/tutorials/files/LiF.tar.gz LiF.tar.gz],<br /> [http://www.yambo-code.org/educational/tutorials/files/LiF_DBs.tar.gz LiF_DBs.tar.gz],<br /> &lt;!--<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_surface.tar.gz Si_surface.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_wire.tar.gz Si_wire.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/H2.tar.gz H2.tar.gz]<br /> --&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Aluminum.tar.gz Aluminum.tar.gz] [&lt;1 MB],<br /> &lt;!--[http://www.yambo-code.org/educational/tutorials/files/GaSb.tar.gz GaSb.tar.gz]--&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Hydrogen_Chain.tar.gz Hydrogen_Chain.tar.gz] [14 MB]<br /> <br /> === From the Git Tutorial Repository (advanced users) ===<br /> If you are using your own installation or the docker, the [https://github.com/yambo-code/tutorials tutorials repository] contains the updated tutorials CORE databases. To use it<br /> $ git clone https://github.com/yambo-code/tutorials.git YAMBO_TUTORIALS<br /> $ cd YAMBO_TUTORIALS<br /> $ ./setup.pl -install<br /> <br /> <br /> <br /> == &lt;span id=&quot;Stand-alone overview&quot;&gt;&lt;/span&gt;Stand-alone tutorials ==<br /> <br /> These tutorials are self-contained and cover a variety of mixed topics, both physical and methodological. They are designed to be followed from start to finish in one page and do not require previous knowledge of yambo. Each tutorial requires download of a specific core database, and typically they cover a specific physical system (like bulk GaSb or a hydrogen chain). Ground state input files and pseudopotentials are provided. Output files are also provided for reference.<br /> <br /> These tutorials can be accessed directly from this page of from the side bar. They include different kind of subjects:<br /> <br /> === Basic ===<br /> * [[LiF|Linear Response in 3D. Excitons at work]]<br /> &lt;!--<br /> * [[Si_Surface|Linear Response in 2D]]<br /> * [[Si_wire|Linear Response in 1D]]<br /> * [[H2|Linear Response in 0D]]<br /> --&gt;<br /> * [[Silicon|GW convergence]]<br /> <br /> === Advanced ===<br /> * [[Hydrogen chain|TDDFT Failure and long range correlations]]<br /> * [[Linear response from real time simulations]]<br /> <br /> ==== GW and Quasi-particles ====<br /> <br /> * [[Real_Axis_and_Lifetimes|Real Axis and Lifetimes]]<br /> * [[Self-consistent GW on eigenvalues only]]<br /> <br /> ==== Electron phonon coupling ====<br /> * [[Electron Phonon Coupling|Electron Phonon Coupling]]<br /> * [[Optical properties at finite temperature]]<br /> <br /> ==== Non linear response ====<br /> <br /> * [http://www.attaccalite.com/lumen/linear_response.html Linear response using Dynamical Berry phase]<br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> * [http://www.attaccalite.com/lumen/thg_in_silicon.html Third Harmonic Generation]<br /> * [http://www.attaccalite.com/lumen/spin_orbit.html Spin-orbit coupling and non-linear response]<br /> &lt;!--<br /> <br /> * [[SOC|Spin-Orbit Coupling MBPT]]<br /> * [[Kerr|Kerr]]<br /> * [[Real_Time|Real-Time]]<br /> --&gt;<br /> <br /> &lt;!-- For each TUTORIAL (Solid_LiF, Solid_Al, ...) , therefore, you can download the ground state files (zip archive named TUTORIAL_ground_state.zip) and generate the Yambo databases from your own by running abinit/PWscf and a2y/p2y. In this case the Yambo input and reference files are contained in the zip file (TUTORIAL_reference_files.zip). Alternatively, if (and only if) you have compiled yambo with the NetCDF support you can directly download the zip files containing the Yambo core databases (TUTORIAL_NETCDF_databases_and_reference_files.zip). These are generated using the NetCDF interface in order to be readable in any platform.<br /> After you have downloaded the tutorial zip files and unziped them you should have now a tutorial tree:<br /> localhost:&gt; ls <br /> YAMBO_TUTORIALS/<br /> localhost:&gt; ls YAMBO_TUTORIALS/<br /> COPYING Fantastic_Dimensions/ Hydrogen_Chain/ README Solid_LiF/ Solid_Al/ SiH4/ ...<br /> In each folder you will find an Abinit or Pwscf subfolder in case you have downloaded the ground state zip files and the YAMBO subfolder. The tutorials start by entering the YAMBO subfolder and followinf the informations provided in the tutorial documentation. --&gt;<br /> <br /> == &lt;span id=&quot;Modular overview&quot;&gt;&lt;/span&gt;Modular tutorials ==<br /> These tutorials are designed to provide a deeper understanding of specific yambo tasks and runlevels. They are designed to avoid repetition of common procedures and physical concepts. As such, they make use of the same physical systems: bulk hexagonal boron nitride ''hBN'' and a hBN sheet ''hBN-2D''.<br /> <br /> ====Introduction====<br /> * [[First steps: a walk through from DFT to optical properties]]<br /> ====Quasiparticles in the GW approximation====<br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> ====Using Yambo in Parallel====<br /> This modules contains very general discussions of the parallel environment of Yambo. Still the actual run of the code is specific to the CECAM cluster. If you want to run these modules just replace the parallel queue instructions with simple MPI commands.<br /> <br /> * [[GW_parallel_strategies|Parallel GW (CECAM specific)]]: strategies for running Yambo in parallel<br /> [[GW_parallel_strategies_CECAM]]<br /> * [[Pushing_convergence_in_parallel|GW convergence (CECAM specific)]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> ====Excitons and the Bethe-Salpeter Equation====<br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> &lt;!--* [[Two particle excitations]] (try to bypass this page) : Learn how to set up and run calculations to obtain and analyze an optical absorption spectrum of bulk and low dimension materials by using the Bethe-Salpeter equation--&gt;<br /> <br /> ====Yambo-python driver====<br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> &lt;!--<br /> ====Real-time simulations====<br /> * [[Breaking of symmetries]]<br /> * [[Independent-Particle Approximation Dynamics. Delta Pulse]]<br /> * [[Post-processing. Optical Response]]<br /> --&gt;<br /> <br /> &lt;!-- [[Instructions for CECAM students]] --&gt;<br /> <br /> === Modules ===<br /> Alternatively, users can learn more about a specific runlevel or task by looking at the individual '''[[Modules|documentation modules]]'''. These provide a focus on the input parameters, run time behaviour, and underlying physics. Although they can be followed separately, non-experts are urged to follow them as part of the more structured tutorials given above.<br /> <br /> == &lt;span id=&quot;Schools&quot;&gt;&lt;/span&gt;Schools ==<br /> <br /> * [[ICTP2020]]<br /> * [[CECAM VIRTUAL 2021]]</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Installation&diff=4833 2021-04-07T07:18:28Z

<p>Marini: </p> <hr /> <div>=== Download ===<br /> <br /> The Yambo source code can be downloaded from several sources. Refer to the [[Download|dedicated page]] for further informations.<br /> <br /> === Configuration (quick) ===<br /> <br /> Yambo can make good use of external libraries like FFTW, ESSL, BLAS, netCDF, HDF5, and so on. It is worth identifying if they are already installed on your system, especially for HPCs.<br /> <br /> If you are lucky, the configure script will successfully find the best compiler options.<br /> <br /> % tar -xvzf yambo-latest.tar.gz<br /> % cd yambo-X.X.X<br /> % ./configure<br /> % make core<br /> <br /> Executables are found in the &lt;tt&gt;bin&lt;/tt&gt; folder. To check that it works:<br /> <br /> % ./bin/yambo<br /> <br /> Cannot access CORE database (SAVE/*db1 and/or SAVE/*wf)<br /> <br /> === Configuration (full) ===<br /> <br /> In general, however, some fine-tuning will be necessary to link the requested libraries.<br /> <br /> ./configure --help<br /> <br /> After configure, you can also edit the &lt;code&gt;config/setup&lt;/code&gt; file.<br /> <br /> If you want to install yambo on your local machine or just for testing/tutorial purposes, you can start with the configure options suggested [[Machine specific configure scripts#Install on your local machine using internal libraries|here]].<br /> <br /> ==== Specific Configuration options ====<br /> <br /> Her is a list of specific configuration options.<br /> <br /> * [[configure-5.0|Configure options for yambo 5.0]] <br /> * [[configure-4.4.0|Configure options for Yambo 4.4.0]]<br /> * [[configure options for Yambo v4|Configure options for Yambo v4 and v3]]<br /> <br /> === Further informations ===<br /> <br /> * [[Install Yambo on Ubuntu/LinuxMint]]<br /> * [[Machine specific configure scripts]]<br /> <br /> === Known Issues ===<br /> * '''NetCDF/HDF5 in Ubuntu 20.4'''&lt;br&gt;Internal NetCDF and HDF5 libraries in LinuxMint 20.1/Ubuntu 20.4 have problems with Yambo please use internal Yambo libraries<br /> <br /> * '''Quantum-Espresso at GAMMA point'''&lt;br&gt; In Quantum-Espresso if you perform a SCF calculation using the option &quot;KPOINTS gamma&quot; you should use the same option for the NSCF otherwise Yambo gets confused with the g-vectors. If you need more k-points in the NSCF just re-run the SCF with &quot;KPOINTS automatic /1 1 1 0 0 0&quot; and the run NSCF with a finite k-grid<br /> <br /> * '''Internal MAC-OSX libraries'''&lt;br&gt; At present it is no possible to compile Yambo with internal macos libraries Indeed, no include/system/netcdf.mod file is present in the system. The problem is due to Autoconf setting which automatically searches for versions of the needed libraries in your system despite the specific options given to configure. Then, it would compile the internal hdf5, then find an external netcdf, then try to compile netcdf-fortran creating various conflicts. <br /> <br /> * '''gfortran compiler on MAC-OSX'''&lt;br&gt; There are different problems compiling Yambo with &quot;gfortran&quot; variant of the compiler/libraries with MacPorts, a possible solution it is to install the &quot;gcc8&quot; variant of these libraries and compilters. &lt;br&gt;More details here: [http://www.yambo-code.org/forum/viewtopic.php?t=1767 http://www.yambo-code.org/forum/viewtopic.php?t=1767]<br /> <br /> * '''Input file generation on MacOSX'''&lt;br&gt; There are two issues on input file generation: 1) when you generate an input file on MacOSX Yambo is not able to read values already present in the input file, and reset them to the default value; 2) if yambo and ypp have the same option to generate an input file the code get confused. Please use long input strings, for example &quot;yambo -optics&quot; instead of &quot;yambo -o&quot;.</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Installation&diff=4832 2021-04-07T07:17:27Z

<p>Marini: </p> <hr /> <div>=== Download ===<br /> <br /> The Yambo source code can be downloaded from several sources. Refer to the [[Download|dedicated page]] for further informations.<br /> <br /> === Configuration (quick) ===<br /> <br /> Yambo can make good use of external libraries like FFTW, ESSL, BLAS, netCDF, HDF5, and so on. It is worth identifying if they are already installed on your system, especially for HPCs.<br /> <br /> If you are lucky, the configure script will successfully find the best compiler options.<br /> <br /> % tar -xvzf yambo-latest.tar.gz<br /> % cd yambo-X.X.X<br /> % ./configure<br /> % make core<br /> <br /> Executables are found in the &lt;tt&gt;bin&lt;/tt&gt; folder. To check that it works:<br /> <br /> % ./bin/yambo<br /> <br /> Cannot access CORE database (SAVE/*db1 and/or SAVE/*wf)<br /> <br /> === Configuration (full) ===<br /> <br /> In general, however, some fine-tuning will be necessary to link the requested libraries.<br /> <br /> ./configure --help<br /> <br /> After configure, you can also edit the &lt;code&gt;config/setup&lt;/code&gt; file.<br /> <br /> If you want to install yambo on your local machine or just for testing/tutorial purposes, you can start with the configure options suggested [[Machine specific configure scripts#Install on your local machine using internal libraries|here]].<br /> <br /> ==== Specific Configuration options ====<br /> <br /> Her is a list of specific configuration options.<br /> <br /> * [[configure-5.0|Configure options for yambo 5.0]] <br /> * [[configure-4.4.0|Configure options for Yambo 4.4.0]]<br /> * [[configure options for Yambo v4| configure options for Yambo v4 and v3]]<br /> <br /> === Further informations ===<br /> <br /> * [[Install Yambo on Ubuntu/LinuxMint]]<br /> * [[Machine specific configure scripts]]<br /> * [[configure options for Yambo v4| configure options for Yambo v4 and v3]]<br /> <br /> === Known Issues ===<br /> * '''NetCDF/HDF5 in Ubuntu 20.4'''&lt;br&gt;Internal NetCDF and HDF5 libraries in LinuxMint 20.1/Ubuntu 20.4 have problems with Yambo please use internal Yambo libraries<br /> <br /> * '''Quantum-Espresso at GAMMA point'''&lt;br&gt; In Quantum-Espresso if you perform a SCF calculation using the option &quot;KPOINTS gamma&quot; you should use the same option for the NSCF otherwise Yambo gets confused with the g-vectors. If you need more k-points in the NSCF just re-run the SCF with &quot;KPOINTS automatic /1 1 1 0 0 0&quot; and the run NSCF with a finite k-grid<br /> <br /> * '''Internal MAC-OSX libraries'''&lt;br&gt; At present it is no possible to compile Yambo with internal macos libraries Indeed, no include/system/netcdf.mod file is present in the system. The problem is due to Autoconf setting which automatically searches for versions of the needed libraries in your system despite the specific options given to configure. Then, it would compile the internal hdf5, then find an external netcdf, then try to compile netcdf-fortran creating various conflicts. <br /> <br /> * '''gfortran compiler on MAC-OSX'''&lt;br&gt; There are different problems compiling Yambo with &quot;gfortran&quot; variant of the compiler/libraries with MacPorts, a possible solution it is to install the &quot;gcc8&quot; variant of these libraries and compilters. &lt;br&gt;More details here: [http://www.yambo-code.org/forum/viewtopic.php?t=1767 http://www.yambo-code.org/forum/viewtopic.php?t=1767]<br /> <br /> * '''Input file generation on MacOSX'''&lt;br&gt; There are two issues on input file generation: 1) when you generate an input file on MacOSX Yambo is not able to read values already present in the input file, and reset them to the default value; 2) if yambo and ypp have the same option to generate an input file the code get confused. Please use long input strings, for example &quot;yambo -optics&quot; instead of &quot;yambo -o&quot;.</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Yambo_Virtual_Machine&diff=4830 2021-04-07T06:52:22Z

<p>Marini: </p> <hr /> <div>'''VirtualBox''' is a software to run a ('virtualized') operating system as a client of a host operating system. The host operating system is what you boot your computer into. The client operating system (called a 'virtual machine', or a 'software appliance') has been prepared by us specifically for this School. <br /> The '''Yambo Quantum Mobile''' VM is entirely based on the '''Quantum Mobile''' developed by the [https://people.epfl.ch/nicola.marzari/?lang=en EPFL group of Nicola Marzari] and supported by the [http://nccr-marvel.ch/ MARVEL NCCR] and the [http://max-centre.eu/ MaX H2020 Centre of Excellence].<br /> <br /> == Download and Install VirtualBox Software ==<br /> <br /> Go to [https://www.virtualbox.org Virtualbox Home] and click on the big button to download the latest Version, select your host system on the next page and start the download of the package.<br /> <br /> * For Windows users the download provides an `.exe` file that can be started by double-clicking on its icon<br /> * For Mac users the download provides a disk image `.dmg` file that also can be started by double-clicking<br /> * For Linux users more choices are available, depending on distribution. There is also the option to use a repository for Debian-based Linux distributions.<br /> <br /> This should be all. If something goes wrong, try to reboot your host and try to re-install on the freshly booted machine. (In the past, it was often found (at least on MacOSX) that upgrades of VirtualBox do not work when having run VirtualBox clients before.)<br /> <br /> == Download the Yambo Quantum Mobile image==<br /> <br /> Download the virtual machine image clicking on the following link<br /> <br /> [[File:yambo_VM.png|link=http://www.yambo-code.org/educational/VirtualMachine/YAMBO_Quantum_Mobile.ova]]<br /> <br /> Note that this image has a large size of 4 GBytes. Don't attempt to download it from a poor wireless connection. Having downloaded the VM Image, it needs to be '''imported''' into VirtualBox.<br /> <br /> == Install the Yambo Quantum Mobile VM ==<br /> <br /> * Find where VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt; which virtualbox<br /> /usr/bin/virtualbox<br /> &gt; /usr/bin/virtualbo<br /> * Goto Menu Item &quot;File&quot;, then &quot;Import Appliance&quot; (File-&gt;Import Appliance)<br /> * In the topmost field, type in the name of the downloaded Appliance File or search for it via the finder that opens when clicking the button to the right.<br /> <br /> [[File:QM1.png|400px|Screenshot before Import]]<br /> <br /> [[File:QM2.png|400px|Screenshot Image selection]]<br /> <br /> [[File:QM3.png|400px|Screenshot during Import]]<br /> <br /> * Proceed until the virtual machine has been successfully created.<br /> <br /> == Starting the Virtual Machine ==<br /> <br /> After import, the VirtualBox window looks roughly so:<br /> <br /> [[File:QM4.png|400px|irtualBox Window after Import]]<br /> <br /> * Double-Click on the Virtual Machine Icon of the VirtualBox program.<br /> * Within a few seconds, the window of the virtual machine will open and eventually you will see the graphical window of a running VM, into which you are automatically logged in as user `max`.<br /> <br /> [[File:QM5.png|400px|irtualBox Window after Import]]<br /> <br /> == Updating the Yambo tutorial files ==<br /> <br /> Now, that the Yambo VM is running, open a terminal window (black icon with '&gt;' on the left) and <br /> <br /> * read the ''RELEASE_NOTES.txt'' that are on your Desktop.<br /> * update the Yambo tutorial files<br /> <br /> &gt; cd YAMBO_TUTORIALS<br /> &gt; git pull<br /> &gt; ./setup.pl -install<br /> <br /> Now you are ready to do your tutorials.</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Developers_Corner&diff=4829 2021-04-07T06:52:14Z

<p>Marini: </p> <hr /> <div>== Development Repositories ==<br /> ** [[Test-suite-simple|Test-suite (for dummies)]]<br /> ** [[Test-suite | Test-suite]]<br /> ** [[Benchmark-suite | Benchmark-suite]]<br /> ** [[Educational]]<br /> * Special pages<br /> ** [[Special:AllPages | All Pages]]<br /> ** [[MediaWiki:Sidebar | Side Bar]]<br /> ** [[under construction | Html2Wiki HOWTO]]<br /> ** [https://en.wikipedia.org/wiki/Help:Wikitext Wikitext Help]<br /> <br /> == Reducing the size of the VM image ==<br /> Open a terminal in the VM and type<br /> <br /> sudo dd if=/dev/zero | pv | sudo dd of=/bigemptyfile bs=4096k<br /> sudo rm -rf /bigemptyfile</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=CECAM_VIRTUAL_2021&diff=4647 2021-04-02T06:47:14Z

<p>Marini: /* Setting up Yambo */</p> <hr /> <div>Plan for the CECAM VIRTUAL 2021 school tutorials.<br /> https://www.cecam.org/workshop-details/1081<br /> <br /> [[File:Cecam_school_program.png|thumb|160px| Click to enlarge the full program]]<br /> <br /> == Setting up Yambo ==<br /> <br /> In order to get the yambo code in your machine you have multiple options:<br /> <br /> * Yambo Quantum Machine<br /> * Yambo Container<br /> * Install the Yambo source in your computer<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials can be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> To install the Yambo Quantum Machine in your computer follow exactly the instructions listed below:<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> === Setting up the Yambo Container===<br /> <br /> An alternative to get the Yambo code is to install the Yambo container in your machine and this can be done in few steps:<br /> <br /> * Install the docker platform (Linux or Mac). Follow the instruction in the docker [https://docs.docker.com/desktop/ website].<br /> * Pull the Yambo container:<br /> <br /> &gt;sudo docker pull nicspalla/yambo-gcc_openmp_mkl:latest<br /> <br /> sudo it is not necessary if your user is part of the group named docker<br /> <br /> * You are done. To run Yambo into the container:<br /> <br /> &gt;docker_command=&quot;docker run -ti --mount type=bind,source=&quot;$(pwd)&quot;,target=/tmpdir -e OMP_NUM_THREADS=4 nicspalla/yambo-gcc_openmp_mkl:latest&quot;<br /> <br /> &gt;$docker_command yambo -F yambo.in -J yambo.out<br /> <br /> If the yambo container is working correctly you should obtain:<br /> <br /> yambo: cannot access CORE database (SAVE/*db1 and/or SAVE/*wf)<br /> <br /> &gt;$docker_command yambo -h<br /> <br /> should provide in output the help for yambo usage.<br /> <br /> === Install the Yambo source and tutorials in your computer ===<br /> In this case just follow the instructions to [[Download| download and install the Yambo source in your computer]]. After this [[Tutorials#Tutorial_files|get the tutorial files]].<br /> <br /> == Tutorials ==<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3.<br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Thursday 8 April ===<br /> '''14:30 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] (modular) --&gt;<br /> &lt;!-- * [[First steps: walk through from DFT to RPA (standalone)]] --&gt;<br /> * [[First steps: walk through from DFT(standalone)]]<br /> * [[Next steps: RPA calculations (standalone)]]<br /> <br /> === Friday 9 April ===<br /> <br /> '''13:30 - 16:30 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW hBN Yambo Virtual 2021 version|How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> === Thursday 15 April ===<br /> <br /> '''13:30 - 15:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Fulvio Paleari (CNR-ISM, Italy), Myrta Gr&amp;#252;ning (Queen's University Belfast, Northern Ireland)<br /> <br /> * [[BSE hBN Yambo Virtual 2021 version|How to obtain an optical spectrum]]<br /> <br /> == Lectures ==<br /> <br /> === Thursday 8 April ===<br /> <br /> '''10:00 to 10:10 - Welcome &amp; Introduction''' Andrea Marini<br /> <br /> '''10:10 to 10:30 - Material Science and Yambo, what we can calculate''' Andrea Marini<br /> <br /> '''10:40 to 11:00 - Introduction to Many Body Perturbation Theory''' Pedro Melo<br /> <br /> '''11:25 to 11:45 - The linear response theory''' Claudio Attaccalite<br /> <br /> '''12:00 to 12:20 - From equations to simulations: the hard life of a Materials scientist''' Myrta Gr&amp;#252;ning<br /> <br /> === Friday 9 April ===<br /> <br /> <br /> '''10:00 to 10:20 - from ARPES to quasiparticles''' Andrea Ferretti<br /> <br /> '''10:30 to 10:50 - The Quasi Particle concept and the GW method''' Andrea Ferretti &amp; Daniele Varsano<br /> <br /> '''11:20 to 11:40 - GW implementation and common approximations''' Daniele Varsano<br /> <br /> === Thursday 15 April ===<br /> <br /> '''10:00 to 10:20 - Optical properties &amp; excitons''' Maurizia Palummo<br /> <br /> '''10:30 to 10:50 - Derivation of the Bethe-Salpeter Equation and main physical concepts''' Claudio Attaccalite<br /> <br /> '''11:20 to 11:40 - BSE implementation and common approximations''' Davide Sangalli<br /> <br /> === Friday 16 April ===</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=CECAM_VIRTUAL_2021&diff=4646 2021-04-02T06:32:21Z

<p>Marini: </p> <hr /> <div>Plan for the CECAM VIRTUAL 2021 school tutorials.<br /> https://www.cecam.org/workshop-details/1081<br /> <br /> [[File:Cecam_school_program.png|thumb|160px| Click to enlarge the full program]]<br /> <br /> == Setting up Yambo ==<br /> <br /> In order to get the yambo code in your machine you have multiple options:<br /> <br /> * Yambo Quantum Machine<br /> * Yambo Container<br /> * [[Download|Install the Yambo source in your computer]]<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials can be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> To install the Yambo Quantum Machine in your computer follow exactly the instructions listed below:<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> === Setting up the Yambo Container===<br /> <br /> An alternative to get the Yambo code is to install the Yambo container in your machine and this can be done in few steps:<br /> <br /> * Install the docker platform (Linux or Mac). Follow the instruction in the docker [https://docs.docker.com/desktop/ website].<br /> * Pull the Yambo container:<br /> <br /> &gt;sudo docker pull nicspalla/yambo-gcc_openmp_mkl:latest<br /> <br /> sudo it is not necessary if your user is part of the group named docker<br /> <br /> * You are done. To run Yambo into the container:<br /> <br /> &gt;docker_command=&quot;docker run -ti --mount type=bind,source=&quot;$(pwd)&quot;,target=/tmpdir -e OMP_NUM_THREADS=4 nicspalla/yambo-gcc_openmp_mkl:latest&quot;<br /> <br /> &gt;$docker_command yambo -F yambo.in -J yambo.out<br /> <br /> If the yambo container is working correctly you should obtain:<br /> <br /> yambo: cannot access CORE database (SAVE/*db1 and/or SAVE/*wf)<br /> <br /> &gt;$docker_command yambo -h<br /> <br /> should provide in output the help for yambo usage.<br /> <br /> == Tutorials ==<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3.<br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Thursday 8 April ===<br /> '''14:30 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] (modular) --&gt;<br /> &lt;!-- * [[First steps: walk through from DFT to RPA (standalone)]] --&gt;<br /> * [[First steps: walk through from DFT(standalone)]]<br /> * [[Next steps: RPA calculations (standalone)]]<br /> <br /> === Friday 9 April ===<br /> <br /> '''13:30 - 16:30 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW hBN Yambo Virtual 2021 version|How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> === Thursday 15 April ===<br /> <br /> '''13:30 - 15:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Fulvio Paleari (CNR-ISM, Italy), Myrta Gr&amp;#252;ning (Queen's University Belfast, Northern Ireland)<br /> <br /> * [[BSE hBN Yambo Virtual 2021 version|How to obtain an optical spectrum]]<br /> <br /> == Lectures ==<br /> <br /> === Thursday 8 April ===<br /> <br /> '''10:00 to 10:10 - Welcome &amp; Introduction''' Andrea Marini<br /> <br /> '''10:10 to 10:30 - Material Science and Yambo, what we can calculate''' Andrea Marini<br /> <br /> '''10:40 to 11:00 - Introduction to Many Body Perturbation Theory''' Pedro Melo<br /> <br /> '''11:25 to 11:45 - The linear response theory''' Claudio Attaccalite<br /> <br /> '''12:00 to 12:20 - From equations to simulations: the hard life of a Materials scientist''' Myrta Gr&amp;#252;ning<br /> <br /> === Friday 9 April ===<br /> <br /> <br /> '''10:00 to 10:20 - from ARPES to quasiparticles''' Andrea Ferretti<br /> <br /> '''10:30 to 10:50 - The Quasi Particle concept and the GW method''' Andrea Ferretti &amp; Daniele Varsano<br /> <br /> '''11:20 to 11:40 - GW implementation and common approximations''' Daniele Varsano<br /> <br /> === Thursday 15 April ===<br /> <br /> '''10:00 to 10:20 - Optical properties &amp; excitons''' Maurizia Palummo<br /> <br /> '''10:30 to 10:50 - Derivation of the Bethe-Salpeter Equation and main physical concepts''' Claudio Attaccalite<br /> <br /> '''11:20 to 11:40 - BSE implementation and common approximations''' Davide Sangalli<br /> <br /> === Friday 16 April ===</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=CECAM_VIRTUAL_2021&diff=4645 2021-04-02T06:32:03Z

<p>Marini: </p> <hr /> <div>Plan for the CECAM VIRTUAL 2021 school tutorials.<br /> https://www.cecam.org/workshop-details/1081<br /> <br /> [[File:Cecam_school_program.png|thumb|160px| Click to enlarge the full program]]<br /> <br /> == Setting up Yambo ==<br /> <br /> In order to get the yambo code in your machine you have multiple options:<br /> <br /> * Yambo Quantum Machine<br /> * Yambo Container<br /> * [[http://www.yambo-code.org/wiki/index.php?title=Download|Install the Yambo source in your computer]]<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials can be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> To install the Yambo Quantum Machine in your computer follow exactly the instructions listed below:<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> === Setting up the Yambo Container===<br /> <br /> An alternative to get the Yambo code is to install the Yambo container in your machine and this can be done in few steps:<br /> <br /> * Install the docker platform (Linux or Mac). Follow the instruction in the docker [https://docs.docker.com/desktop/ website].<br /> * Pull the Yambo container:<br /> <br /> &gt;sudo docker pull nicspalla/yambo-gcc_openmp_mkl:latest<br /> <br /> sudo it is not necessary if your user is part of the group named docker<br /> <br /> * You are done. To run Yambo into the container:<br /> <br /> &gt;docker_command=&quot;docker run -ti --mount type=bind,source=&quot;$(pwd)&quot;,target=/tmpdir -e OMP_NUM_THREADS=4 nicspalla/yambo-gcc_openmp_mkl:latest&quot;<br /> <br /> &gt;$docker_command yambo -F yambo.in -J yambo.out<br /> <br /> If the yambo container is working correctly you should obtain:<br /> <br /> yambo: cannot access CORE database (SAVE/*db1 and/or SAVE/*wf)<br /> <br /> &gt;$docker_command yambo -h<br /> <br /> should provide in output the help for yambo usage.<br /> <br /> == Tutorials ==<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3.<br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Thursday 8 April ===<br /> '''14:30 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] (modular) --&gt;<br /> &lt;!-- * [[First steps: walk through from DFT to RPA (standalone)]] --&gt;<br /> * [[First steps: walk through from DFT(standalone)]]<br /> * [[Next steps: RPA calculations (standalone)]]<br /> <br /> === Friday 9 April ===<br /> <br /> '''13:30 - 16:30 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW hBN Yambo Virtual 2021 version|How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> === Thursday 15 April ===<br /> <br /> '''13:30 - 15:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Fulvio Paleari (CNR-ISM, Italy), Myrta Gr&amp;#252;ning (Queen's University Belfast, Northern Ireland)<br /> <br /> * [[BSE hBN Yambo Virtual 2021 version|How to obtain an optical spectrum]]<br /> <br /> == Lectures ==<br /> <br /> === Thursday 8 April ===<br /> <br /> '''10:00 to 10:10 - Welcome &amp; Introduction''' Andrea Marini<br /> <br /> '''10:10 to 10:30 - Material Science and Yambo, what we can calculate''' Andrea Marini<br /> <br /> '''10:40 to 11:00 - Introduction to Many Body Perturbation Theory''' Pedro Melo<br /> <br /> '''11:25 to 11:45 - The linear response theory''' Claudio Attaccalite<br /> <br /> '''12:00 to 12:20 - From equations to simulations: the hard life of a Materials scientist''' Myrta Gr&amp;#252;ning<br /> <br /> === Friday 9 April ===<br /> <br /> <br /> '''10:00 to 10:20 - from ARPES to quasiparticles''' Andrea Ferretti<br /> <br /> '''10:30 to 10:50 - The Quasi Particle concept and the GW method''' Andrea Ferretti &amp; Daniele Varsano<br /> <br /> '''11:20 to 11:40 - GW implementation and common approximations''' Daniele Varsano<br /> <br /> === Thursday 15 April ===<br /> <br /> '''10:00 to 10:20 - Optical properties &amp; excitons''' Maurizia Palummo<br /> <br /> '''10:30 to 10:50 - Derivation of the Bethe-Salpeter Equation and main physical concepts''' Claudio Attaccalite<br /> <br /> '''11:20 to 11:40 - BSE implementation and common approximations''' Davide Sangalli<br /> <br /> === Friday 16 April ===</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=First_steps:_a_walk_through_from_DFT_to_optical_properties&diff=4619 2021-04-01T14:20:32Z

<p>Marini: /* Step 0: Download the Files */</p> <hr /> <div>In this tutorial you will learn how to calculate optical spectra using Yambo, starting from a DFT calculation and ending with a look at local field effects in the optical response. <br /> <br /> We will use a 3D system (bulk hBN) and a 2D system (hBN sheet). <br /> <br /> [[File:HBN-bulk-3x3-annotated.png|x200px|Atomic structure of bulk hBN]]<br /> [[File:HBN2.png|x200px|Atomic structure of 2D hBN]]<br /> <br /> Before starting, you need to obtain the tarballs for hBN and hBN-2D. See instructions on the [[Tutorials|main tutorials page]].<br /> <br /> The steps are the following: &lt;!--Menu appears here--&gt;<br /> <br /> ===Step 0: Download the Files===<br /> Follow the instructions in the [[Tutorials#Files|Tutorial Files]] to get the &lt;code&gt;hBN&lt;/code&gt; and &lt;code&gt;hBN-2D&lt;/code&gt; tutorial files.<br /> <br /> ===Step 1: DFT calculation of bulk hBN and conversion to Yambo===<br /> Follow the DFT and p2y module on '''[[Bulk material: h-BN|database generation for bulk hBN]]''' and then '''return to this tutorial &quot;First steps...&quot; ''' <br /> <br /> There is no need to complete the DFT and p2y module on '''[[2D_material:_h-BN_sheet|database generation in 2D hBN]]''', but you may do so if you wish. '''(CECAM 2021, skip this step)'''<br /> <br /> ===Step 2: Initialization of Yambo databases===<br /> Use the ''SAVE'' folders that are already provided, rather than any ones you may have generated previously. <br /> <br /> Follow the module on '''[[Initialization]]''', for both hBN and 2D-hBN, and '''return to this tutorial &quot;First steps...&quot; '''<br /> <br /> ===Step 3: Yambo's command line interface===<br /> Yambo uses a command-line interface to select tasks, generate input files, and control the runtime behavior. <br /> <br /> &lt;!--<br /> For Yambo 4.5: Follow the module on '''[[Input_file_generation_and_command_line_options|Input file generation and command line options (4.5)]]''' for bulk hBN and then return to this tutorial &quot;First steps...&quot;.<br /> --&gt;<br /> <br /> For Yambo 5.0: Follow the module on '''[[Input_file_generation_and_command_line_options_5.0|Input file generation and command line options (5.0)]]''' for bulk hBN and then return to this tutorial &quot;First steps...&quot;.<br /> <br /> ===Step 4: Optical absorption in hBN===<br /> Follow the module on '''[[Optics at the independent particle level]]''' for bulk hBN and '''return to this tutorial &quot;First steps...&quot;'''<br /> <br /> ===Step 5: Optical absorption in 2D BN===<br /> <br /> To complete the tutorial you should use the preprepared ''SAVE'' folder for 2D BN and follow the module on '''[[Local fields]]'''.<br /> <br /> &lt;br&gt;<br /> &lt;!-- {{Tutorialsmenu1|Prev=[[Tutorials]]|Now=[[Initialization]]|Next=[[Tutorials]]}} --&gt;<br /> <br /> {| style=&quot;width:100%&quot; border=&quot;1&quot;<br /> |style=&quot;width:15%; text-align:left&quot;|Prev: [[Tutorials|Tutorials Home]] <br /> |style=&quot;width:50%; text-align:center&quot;|Now: [[Tutorials|Tutorials Home]] --&gt; [[First_steps:_a_walk_through_from_DFT_to_optical_properties|First steps]] <br /> |style=&quot;width:35%; text-align:right&quot;|Next: If you did everything, choose another tutorial in the menu<br /> |-<br /> |}</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Tutorials&diff=4618 2021-04-01T14:19:58Z

<p>Marini: /* Tutorial files */</p> <hr /> <div>&lt;!-- '''ICTP students should start [[ICTP2020|HERE]]''' --&gt;<br /> <br /> If you are starting out with Yambo, or even an experienced user, we recommend that you complete the following tutorials before trying to use Yambo for your system.<br /> <br /> The tutorials are meant to give some introductory background to the key concepts behind Yambo. Practical topics such as convergence are also discussed. <br /> Nonetheless, users are invited to first read and study the [[lectures|background material]] in order to get familiar with the fundamental physical quantities.<br /> <br /> Two kinds of tutorials are provided: '''stand-alone''' and '''modular'''.<br /> <br /> == Tutorial files ==<br /> <br /> The tutorial CORE databases can be downloaded<br /> <br /> * via the [[Yambo_Virtual_Machine|Yambo Virtual Machine]] <br /> * one by one directly from the Yambo web-page<br /> * obtained by using the yambo GIT tutorial repository <br /> <br /> === Via the Yambo Virtual Machine ===<br /> Tutorial files are already included in the VM if you using it. Just check the [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files||Update instructions]].<br /> <br /> === Via the Tutorial Repository (advanced users) ===<br /> The [https://github.com/yambo-code/tutorials tutorials repository] contains the most updated tutorials CORE databases. To use it<br /> $ git clone https://github.com/yambo-code/tutorials.git YAMBO_TUTORIALS<br /> $ cd YAMBO_TUTORIALS<br /> $ ./setup.pl -install<br /> <br /> === Direct Download ===<br /> The tutorials can be also downloaded together with the DFT input files. After downloading the tar.gz files just unpack them in '''the YAMBO_TUTORIALS''' folder. For example<br /> $ mkdir YAMBO_TUTORIALS<br /> $ mv hBN.tar.gz YAMBO_TUTORIALS<br /> $ cd YAMBO_TUTORIALS<br /> $ tar -xvfz hBN.tar.gz<br /> $ ls YAMBO_TUTORIALS<br /> hBN<br /> <br /> ====Files needed for modular tutorials====<br /> All of the following should be downloaded prior to following the modular tutorials:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz] [15 MB],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-convergence-kpoints.tar.gz hBN-convergence-kpoints.tar.gz] [254 MB],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz] [8.6 MB],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz] [143 MB]<br /> <br /> ====Files needed for stand-alone tutorials====<br /> At the start of each tutorial you will be told which specific file needs to be downloaded:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Silicon.tar.gz Silicon.tar.gz] [&lt;1 MB],<br /> [http://www.yambo-code.org/educational/tutorials/files/LiF.tar.gz LiF.tar.gz] [1.4 MB],<br /> &lt;!--<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_surface.tar.gz Si_surface.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_wire.tar.gz Si_wire.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/H2.tar.gz H2.tar.gz]<br /> --&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Aluminum.tar.gz Aluminum.tar.gz] [&lt;1 MB],<br /> &lt;!--[http://www.yambo-code.org/educational/tutorials/files/GaSb.tar.gz GaSb.tar.gz]--&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Hydrogen_Chain.tar.gz Hydrogen_Chain.tar.gz] [14 MB]<br /> <br /> == &lt;span id=&quot;Stand-alone overview&quot;&gt;&lt;/span&gt;Stand-alone tutorials ==<br /> <br /> These tutorials are self-contained and cover a variety of mixed topics, both physical and methodological. They are designed to be followed from start to finish in one page and do not require previous knowledge of yambo. Each tutorial requires download of a specific core database, and typically they cover a specific physical system (like bulk GaSb or a hydrogen chain). Ground state input files and pseudopotentials are provided. Output files are also provided for reference.<br /> <br /> These tutorials can be accessed directly from this page of from the side bar. They include different kind of subjects:<br /> <br /> === Basic ===<br /> * [[LiF|Linear Response in 3D. Excitons at work]]<br /> &lt;!--<br /> * [[Si_Surface|Linear Response in 2D]]<br /> * [[Si_wire|Linear Response in 1D]]<br /> * [[H2|Linear Response in 0D]]<br /> --&gt;<br /> * [[Silicon|GW convergence]]<br /> <br /> === Advanced ===<br /> * [[Hydrogen chain|TDDFT Failure and long range correlations]]<br /> * [[Linear response from real time simulations]]<br /> <br /> ==== GW and Quasi-particles ====<br /> <br /> * [[Real_Axis_and_Lifetimes|Real Axis and Lifetimes]]<br /> * [[Self-consistent GW on eigenvalues only]]<br /> <br /> ==== Electron phonon coupling ====<br /> * [[Electron Phonon Coupling|Electron Phonon Coupling]]<br /> * [[Optical properties at finite temperature]]<br /> <br /> ==== Non linear response ====<br /> <br /> * [http://www.attaccalite.com/lumen/linear_response.html Linear response using Dynamical Berry phase]<br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> * [http://www.attaccalite.com/lumen/thg_in_silicon.html Third Harmonic Generation]<br /> * [http://www.attaccalite.com/lumen/spin_orbit.html Spin-orbit coupling and non-linear response]<br /> &lt;!--<br /> <br /> * [[SOC|Spin-Orbit Coupling MBPT]]<br /> * [[Kerr|Kerr]]<br /> * [[Real_Time|Real-Time]]<br /> --&gt;<br /> <br /> &lt;!-- For each TUTORIAL (Solid_LiF, Solid_Al, ...) , therefore, you can download the ground state files (zip archive named TUTORIAL_ground_state.zip) and generate the Yambo databases from your own by running abinit/PWscf and a2y/p2y. In this case the Yambo input and reference files are contained in the zip file (TUTORIAL_reference_files.zip). Alternatively, if (and only if) you have compiled yambo with the NetCDF support you can directly download the zip files containing the Yambo core databases (TUTORIAL_NETCDF_databases_and_reference_files.zip). These are generated using the NetCDF interface in order to be readable in any platform.<br /> After you have downloaded the tutorial zip files and unziped them you should have now a tutorial tree:<br /> localhost:&gt; ls <br /> YAMBO_TUTORIALS/<br /> localhost:&gt; ls YAMBO_TUTORIALS/<br /> COPYING Fantastic_Dimensions/ Hydrogen_Chain/ README Solid_LiF/ Solid_Al/ SiH4/ ...<br /> In each folder you will find an Abinit or Pwscf subfolder in case you have downloaded the ground state zip files and the YAMBO subfolder. The tutorials start by entering the YAMBO subfolder and followinf the informations provided in the tutorial documentation. --&gt;<br /> <br /> == &lt;span id=&quot;Modular overview&quot;&gt;&lt;/span&gt;Modular tutorials ==<br /> These tutorials are designed to provide a deeper understanding of specific yambo tasks and runlevels. They are designed to avoid repetition of common procedures and physical concepts. As such, they make use of the same physical systems: bulk hexagonal boron nitride ''hBN'' and a hBN sheet ''hBN-2D''.<br /> <br /> ====Introduction====<br /> * [[First steps: a walk through from DFT to optical properties]]<br /> ====Quasiparticles in the GW approximation====<br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> ====Using Yambo in Parallel====<br /> This modules contains very general discussions of the parallel environment of Yambo. Still the actual run of the code is specific to the CECAM cluster. If you want to run these modules just replace the parallel queue instructions with simple MPI commands.<br /> <br /> * [[GW_parallel_strategies|Parallel GW (CECAM specific)]]: strategies for running Yambo in parallel<br /> [[GW_parallel_strategies_CECAM]]<br /> * [[Pushing_convergence_in_parallel|GW convergence (CECAM specific)]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> ====Excitons and the Bethe-Salpeter Equation====<br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> &lt;!--* [[Two particle excitations]] (try to bypass this page) : Learn how to set up and run calculations to obtain and analyze an optical absorption spectrum of bulk and low dimension materials by using the Bethe-Salpeter equation--&gt;<br /> <br /> ====Yambo-python driver====<br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> &lt;!--<br /> ====Real-time simulations====<br /> * [[Breaking of symmetries]]<br /> * [[Independent-Particle Approximation Dynamics. Delta Pulse]]<br /> * [[Post-processing. Optical Response]]<br /> --&gt;<br /> <br /> &lt;!-- [[Instructions for CECAM students]] --&gt;<br /> <br /> === Modules ===<br /> Alternatively, users can learn more about a specific runlevel or task by looking at the individual '''[[Modules|documentation modules]]'''. These provide a focus on the input parameters, run time behaviour, and underlying physics. Although they can be followed separately, non-experts are urged to follow them as part of the more structured tutorials given above.<br /> <br /> == &lt;span id=&quot;Schools&quot;&gt;&lt;/span&gt;Schools ==<br /> <br /> * [[ICTP2020]]<br /> * [[CECAM VIRTUAL 2021]]</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Tutorials&diff=4617 2021-04-01T14:19:20Z

<p>Marini: /* Modular tutorials */</p> <hr /> <div>&lt;!-- '''ICTP students should start [[ICTP2020|HERE]]''' --&gt;<br /> <br /> If you are starting out with Yambo, or even an experienced user, we recommend that you complete the following tutorials before trying to use Yambo for your system.<br /> <br /> The tutorials are meant to give some introductory background to the key concepts behind Yambo. Practical topics such as convergence are also discussed. <br /> Nonetheless, users are invited to first read and study the [[lectures|background material]] in order to get familiar with the fundamental physical quantities.<br /> <br /> Two kinds of tutorials are provided: '''stand-alone''' and '''modular'''.<br /> <br /> == Tutorial files ==<br /> <br /> The tutorial CORE databases can be downloaded<br /> <br /> * via the [[Yambo_Virtual_Machine|Yambo Virtual Machine]] <br /> * one by one directly from the Yambo web-page<br /> * obtained by using the yambo GIT tutorial repository <br /> <br /> === Yambo Virtual Machine ===<br /> Tutorial files are already included in the VM if you using it. Just check the [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files||Update instructions]].<br /> <br /> === Tutorial Repository (advanced users) ===<br /> The [https://github.com/yambo-code/tutorials tutorials repository] contains the most updated tutorials CORE databases. To use it<br /> $ git clone https://github.com/yambo-code/tutorials.git YAMBO_TUTORIALS<br /> $ cd YAMBO_TUTORIALS<br /> $ ./setup.pl -install<br /> <br /> === Direct Download (all users) ===<br /> The tutorials can be also downloaded together with the DFT input files. After downloading the tar.gz files just unpack them in '''the YAMBO_TUTORIALS''' folder. For example<br /> $ mkdir YAMBO_TUTORIALS<br /> $ mv hBN.tar.gz YAMBO_TUTORIALS<br /> $ cd YAMBO_TUTORIALS<br /> $ tar -xvfz hBN.tar.gz<br /> $ ls YAMBO_TUTORIALS<br /> hBN<br /> <br /> ====Files needed for modular tutorials====<br /> All of the following should be downloaded prior to following the modular tutorials:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz] [15 MB],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-convergence-kpoints.tar.gz hBN-convergence-kpoints.tar.gz] [254 MB],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz] [8.6 MB],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz] [143 MB]<br /> <br /> ====Files needed for stand-alone tutorials====<br /> At the start of each tutorial you will be told which specific file needs to be downloaded:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Silicon.tar.gz Silicon.tar.gz] [&lt;1 MB],<br /> [http://www.yambo-code.org/educational/tutorials/files/LiF.tar.gz LiF.tar.gz] [1.4 MB],<br /> &lt;!--<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_surface.tar.gz Si_surface.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_wire.tar.gz Si_wire.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/H2.tar.gz H2.tar.gz]<br /> --&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Aluminum.tar.gz Aluminum.tar.gz] [&lt;1 MB],<br /> &lt;!--[http://www.yambo-code.org/educational/tutorials/files/GaSb.tar.gz GaSb.tar.gz]--&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Hydrogen_Chain.tar.gz Hydrogen_Chain.tar.gz] [14 MB]<br /> <br /> == &lt;span id=&quot;Stand-alone overview&quot;&gt;&lt;/span&gt;Stand-alone tutorials ==<br /> <br /> These tutorials are self-contained and cover a variety of mixed topics, both physical and methodological. They are designed to be followed from start to finish in one page and do not require previous knowledge of yambo. Each tutorial requires download of a specific core database, and typically they cover a specific physical system (like bulk GaSb or a hydrogen chain). Ground state input files and pseudopotentials are provided. Output files are also provided for reference.<br /> <br /> These tutorials can be accessed directly from this page of from the side bar. They include different kind of subjects:<br /> <br /> === Basic ===<br /> * [[LiF|Linear Response in 3D. Excitons at work]]<br /> &lt;!--<br /> * [[Si_Surface|Linear Response in 2D]]<br /> * [[Si_wire|Linear Response in 1D]]<br /> * [[H2|Linear Response in 0D]]<br /> --&gt;<br /> * [[Silicon|GW convergence]]<br /> <br /> === Advanced ===<br /> * [[Hydrogen chain|TDDFT Failure and long range correlations]]<br /> * [[Linear response from real time simulations]]<br /> <br /> ==== GW and Quasi-particles ====<br /> <br /> * [[Real_Axis_and_Lifetimes|Real Axis and Lifetimes]]<br /> * [[Self-consistent GW on eigenvalues only]]<br /> <br /> ==== Electron phonon coupling ====<br /> * [[Electron Phonon Coupling|Electron Phonon Coupling]]<br /> * [[Optical properties at finite temperature]]<br /> <br /> ==== Non linear response ====<br /> <br /> * [http://www.attaccalite.com/lumen/linear_response.html Linear response using Dynamical Berry phase]<br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> * [http://www.attaccalite.com/lumen/thg_in_silicon.html Third Harmonic Generation]<br /> * [http://www.attaccalite.com/lumen/spin_orbit.html Spin-orbit coupling and non-linear response]<br /> &lt;!--<br /> <br /> * [[SOC|Spin-Orbit Coupling MBPT]]<br /> * [[Kerr|Kerr]]<br /> * [[Real_Time|Real-Time]]<br /> --&gt;<br /> <br /> &lt;!-- For each TUTORIAL (Solid_LiF, Solid_Al, ...) , therefore, you can download the ground state files (zip archive named TUTORIAL_ground_state.zip) and generate the Yambo databases from your own by running abinit/PWscf and a2y/p2y. In this case the Yambo input and reference files are contained in the zip file (TUTORIAL_reference_files.zip). Alternatively, if (and only if) you have compiled yambo with the NetCDF support you can directly download the zip files containing the Yambo core databases (TUTORIAL_NETCDF_databases_and_reference_files.zip). These are generated using the NetCDF interface in order to be readable in any platform.<br /> After you have downloaded the tutorial zip files and unziped them you should have now a tutorial tree:<br /> localhost:&gt; ls <br /> YAMBO_TUTORIALS/<br /> localhost:&gt; ls YAMBO_TUTORIALS/<br /> COPYING Fantastic_Dimensions/ Hydrogen_Chain/ README Solid_LiF/ Solid_Al/ SiH4/ ...<br /> In each folder you will find an Abinit or Pwscf subfolder in case you have downloaded the ground state zip files and the YAMBO subfolder. The tutorials start by entering the YAMBO subfolder and followinf the informations provided in the tutorial documentation. --&gt;<br /> <br /> == &lt;span id=&quot;Modular overview&quot;&gt;&lt;/span&gt;Modular tutorials ==<br /> These tutorials are designed to provide a deeper understanding of specific yambo tasks and runlevels. They are designed to avoid repetition of common procedures and physical concepts. As such, they make use of the same physical systems: bulk hexagonal boron nitride ''hBN'' and a hBN sheet ''hBN-2D''.<br /> <br /> ====Introduction====<br /> * [[First steps: a walk through from DFT to optical properties]]<br /> ====Quasiparticles in the GW approximation====<br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> ====Using Yambo in Parallel====<br /> This modules contains very general discussions of the parallel environment of Yambo. Still the actual run of the code is specific to the CECAM cluster. If you want to run these modules just replace the parallel queue instructions with simple MPI commands.<br /> <br /> * [[GW_parallel_strategies|Parallel GW (CECAM specific)]]: strategies for running Yambo in parallel<br /> [[GW_parallel_strategies_CECAM]]<br /> * [[Pushing_convergence_in_parallel|GW convergence (CECAM specific)]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> ====Excitons and the Bethe-Salpeter Equation====<br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> &lt;!--* [[Two particle excitations]] (try to bypass this page) : Learn how to set up and run calculations to obtain and analyze an optical absorption spectrum of bulk and low dimension materials by using the Bethe-Salpeter equation--&gt;<br /> <br /> ====Yambo-python driver====<br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> &lt;!--<br /> ====Real-time simulations====<br /> * [[Breaking of symmetries]]<br /> * [[Independent-Particle Approximation Dynamics. Delta Pulse]]<br /> * [[Post-processing. Optical Response]]<br /> --&gt;<br /> <br /> &lt;!-- [[Instructions for CECAM students]] --&gt;<br /> <br /> === Modules ===<br /> Alternatively, users can learn more about a specific runlevel or task by looking at the individual '''[[Modules|documentation modules]]'''. These provide a focus on the input parameters, run time behaviour, and underlying physics. Although they can be followed separately, non-experts are urged to follow them as part of the more structured tutorials given above.<br /> <br /> == &lt;span id=&quot;Schools&quot;&gt;&lt;/span&gt;Schools ==<br /> <br /> * [[ICTP2020]]<br /> * [[CECAM VIRTUAL 2021]]</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Tutorials&diff=4616 2021-04-01T14:17:07Z

<p>Marini: </p> <hr /> <div>&lt;!-- '''ICTP students should start [[ICTP2020|HERE]]''' --&gt;<br /> <br /> If you are starting out with Yambo, or even an experienced user, we recommend that you complete the following tutorials before trying to use Yambo for your system.<br /> <br /> The tutorials are meant to give some introductory background to the key concepts behind Yambo. Practical topics such as convergence are also discussed. <br /> Nonetheless, users are invited to first read and study the [[lectures|background material]] in order to get familiar with the fundamental physical quantities.<br /> <br /> Two kinds of tutorials are provided: '''stand-alone''' and '''modular'''.<br /> <br /> == Tutorial files ==<br /> <br /> The tutorial CORE databases can be downloaded<br /> <br /> * via the [[Yambo_Virtual_Machine|Yambo Virtual Machine]] <br /> * one by one directly from the Yambo web-page<br /> * obtained by using the yambo GIT tutorial repository <br /> <br /> === Yambo Virtual Machine ===<br /> Tutorial files are already included in the VM if you using it. Just check the [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files||Update instructions]].<br /> <br /> === Tutorial Repository (advanced users) ===<br /> The [https://github.com/yambo-code/tutorials tutorials repository] contains the most updated tutorials CORE databases. To use it<br /> $ git clone https://github.com/yambo-code/tutorials.git YAMBO_TUTORIALS<br /> $ cd YAMBO_TUTORIALS<br /> $ ./setup.pl -install<br /> <br /> === Direct Download (all users) ===<br /> The tutorials can be also downloaded together with the DFT input files. After downloading the tar.gz files just unpack them in '''the YAMBO_TUTORIALS''' folder. For example<br /> $ mkdir YAMBO_TUTORIALS<br /> $ mv hBN.tar.gz YAMBO_TUTORIALS<br /> $ cd YAMBO_TUTORIALS<br /> $ tar -xvfz hBN.tar.gz<br /> $ ls YAMBO_TUTORIALS<br /> hBN<br /> <br /> ====Files needed for modular tutorials====<br /> All of the following should be downloaded prior to following the modular tutorials:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz] [15 MB],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-convergence-kpoints.tar.gz hBN-convergence-kpoints.tar.gz] [254 MB],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz] [8.6 MB],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz] [143 MB]<br /> <br /> ====Files needed for stand-alone tutorials====<br /> At the start of each tutorial you will be told which specific file needs to be downloaded:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Silicon.tar.gz Silicon.tar.gz] [&lt;1 MB],<br /> [http://www.yambo-code.org/educational/tutorials/files/LiF.tar.gz LiF.tar.gz] [1.4 MB],<br /> &lt;!--<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_surface.tar.gz Si_surface.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_wire.tar.gz Si_wire.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/H2.tar.gz H2.tar.gz]<br /> --&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Aluminum.tar.gz Aluminum.tar.gz] [&lt;1 MB],<br /> &lt;!--[http://www.yambo-code.org/educational/tutorials/files/GaSb.tar.gz GaSb.tar.gz]--&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Hydrogen_Chain.tar.gz Hydrogen_Chain.tar.gz] [14 MB]<br /> <br /> == &lt;span id=&quot;Stand-alone overview&quot;&gt;&lt;/span&gt;Stand-alone tutorials ==<br /> <br /> These tutorials are self-contained and cover a variety of mixed topics, both physical and methodological. They are designed to be followed from start to finish in one page and do not require previous knowledge of yambo. Each tutorial requires download of a specific core database, and typically they cover a specific physical system (like bulk GaSb or a hydrogen chain). Ground state input files and pseudopotentials are provided. Output files are also provided for reference.<br /> <br /> These tutorials can be accessed directly from this page of from the side bar. They include different kind of subjects:<br /> <br /> === Basic ===<br /> * [[LiF|Linear Response in 3D. Excitons at work]]<br /> &lt;!--<br /> * [[Si_Surface|Linear Response in 2D]]<br /> * [[Si_wire|Linear Response in 1D]]<br /> * [[H2|Linear Response in 0D]]<br /> --&gt;<br /> * [[Silicon|GW convergence]]<br /> <br /> === Advanced ===<br /> * [[Hydrogen chain|TDDFT Failure and long range correlations]]<br /> * [[Linear response from real time simulations]]<br /> <br /> ==== GW and Quasi-particles ====<br /> <br /> * [[Real_Axis_and_Lifetimes|Real Axis and Lifetimes]]<br /> * [[Self-consistent GW on eigenvalues only]]<br /> <br /> ==== Electron phonon coupling ====<br /> * [[Electron Phonon Coupling|Electron Phonon Coupling]]<br /> * [[Optical properties at finite temperature]]<br /> <br /> ==== Non linear response ====<br /> <br /> * [http://www.attaccalite.com/lumen/linear_response.html Linear response using Dynamical Berry phase]<br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> * [http://www.attaccalite.com/lumen/thg_in_silicon.html Third Harmonic Generation]<br /> * [http://www.attaccalite.com/lumen/spin_orbit.html Spin-orbit coupling and non-linear response]<br /> &lt;!--<br /> <br /> * [[SOC|Spin-Orbit Coupling MBPT]]<br /> * [[Kerr|Kerr]]<br /> * [[Real_Time|Real-Time]]<br /> --&gt;<br /> <br /> &lt;!-- For each TUTORIAL (Solid_LiF, Solid_Al, ...) , therefore, you can download the ground state files (zip archive named TUTORIAL_ground_state.zip) and generate the Yambo databases from your own by running abinit/PWscf and a2y/p2y. In this case the Yambo input and reference files are contained in the zip file (TUTORIAL_reference_files.zip). Alternatively, if (and only if) you have compiled yambo with the NetCDF support you can directly download the zip files containing the Yambo core databases (TUTORIAL_NETCDF_databases_and_reference_files.zip). These are generated using the NetCDF interface in order to be readable in any platform.<br /> After you have downloaded the tutorial zip files and unziped them you should have now a tutorial tree:<br /> localhost:&gt; ls <br /> YAMBO_TUTORIALS/<br /> localhost:&gt; ls YAMBO_TUTORIALS/<br /> COPYING Fantastic_Dimensions/ Hydrogen_Chain/ README Solid_LiF/ Solid_Al/ SiH4/ ...<br /> In each folder you will find an Abinit or Pwscf subfolder in case you have downloaded the ground state zip files and the YAMBO subfolder. The tutorials start by entering the YAMBO subfolder and followinf the informations provided in the tutorial documentation. --&gt;<br /> <br /> == &lt;span id=&quot;Modular overview&quot;&gt;&lt;/span&gt;Modular tutorials ==<br /> These tutorials are designed to provide a deeper understanding of specific yambo tasks and runlevels. They are designed to avoid repetition of common procedures and physical concepts. As such, they make use of the same physical systems: bulk hexagonal boron nitride ''hBN'' and a hBN sheet ''hBN-2D''.<br /> Files for both systems must be downloaded, and make sure to extract the tarballs '''in the same place.'''<br /> <br /> '''Download:'''<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz] [15 MB],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz] [8.6 MB],<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz] [143 MB]<br /> <br /> ====Introduction====<br /> * [[First steps: a walk through from DFT to optical properties]]<br /> ====Quasiparticles in the GW approximation====<br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> ====Using Yambo in Parallel====<br /> This modules contains very general discussions of the parallel environment of Yambo. Still the actual run of the code is specific to the CECAM cluster. If you want to run these modules just replace the parallel queue instructions with simple MPI commands.<br /> <br /> * [[GW_parallel_strategies|Parallel GW (CECAM specific)]]: strategies for running Yambo in parallel<br /> [[GW_parallel_strategies_CECAM]]<br /> * [[Pushing_convergence_in_parallel|GW convergence (CECAM specific)]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> ====Excitons and the Bethe-Salpeter Equation====<br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> &lt;!--* [[Two particle excitations]] (try to bypass this page) : Learn how to set up and run calculations to obtain and analyze an optical absorption spectrum of bulk and low dimension materials by using the Bethe-Salpeter equation--&gt;<br /> <br /> ====Yambo-python driver====<br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> &lt;!--<br /> ====Real-time simulations====<br /> * [[Breaking of symmetries]]<br /> * [[Independent-Particle Approximation Dynamics. Delta Pulse]]<br /> * [[Post-processing. Optical Response]]<br /> --&gt;<br /> <br /> &lt;!-- [[Instructions for CECAM students]] --&gt;<br /> <br /> === Modules ===<br /> Alternatively, users can learn more about a specific runlevel or task by looking at the individual '''[[Modules|documentation modules]]'''. These provide a focus on the input parameters, run time behaviour, and underlying physics. Although they can be followed separately, non-experts are urged to follow them as part of the more structured tutorials given above.<br /> <br /> == &lt;span id=&quot;Schools&quot;&gt;&lt;/span&gt;Schools ==<br /> <br /> * [[ICTP2020]]<br /> * [[CECAM VIRTUAL 2021]]</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Yambo_Virtual_Machine&diff=4615 2021-04-01T13:29:38Z

<p>Marini: </p> <hr /> <div>== Virtual Box Download and Installation Instructions ==<br /> <br /> VirtualBox is a software to run a ('virtualized') operating system as a client of a host operating system. The host operating system is what you boot your computer into. The client operating system (called a 'virtual machine', or a 'software appliance') has been prepared by us specifically for this School. <br /> <br /> The Yambo Quantum Machine is entirely based on the Quantum Mobile developed by the [https://people.epfl.ch/nicola.marzari/?lang=en EPFL group of Nicola Marzari] and supported by the [http://nccr-marvel.ch/ MARVEL NCCR] and the [http://max-centre.eu/ MaX H2020 Centre of Excellence].<br /> <br /> == Download and Install VirtualBox Software ==<br /> <br /> Go to [https://www.virtualbox.org Virtualbox Home] and click on the big button to download the latest Version, select your host system on the next page and start the download of the package.<br /> <br /> * For Windows users the download provides an `.exe` file that can be started by double-clicking on its icon<br /> * For Mac users the download provides a disk image `.dmg` file that also can be started by double-clicking<br /> * For Linux users more choices are available, depending on distribution. There is also the option to use a repository for Debian-based Linux distributions.<br /> <br /> This should be all. If something goes wrong, try to reboot your host and try to re-install on the freshly booted machine. (In the past, it was often found (at least on MacOSX) that upgrades of VirtualBox do not work when having run VirtualBox clients before.)<br /> <br /> == Download the Yambo Quantum Machine ==<br /> <br /> Download the virtual machine image clicking on the following link<br /> <br /> [[File:yambo_VM.png|link=http://www.yambo-code.org/educational/VirtualMachine/YAMBO_Quantum_Mobile.ova]]<br /> <br /> Note that this image has a large size of 4 GBytes. Don't attempt to download it from a poor wireless connection. Having downloaded the VM Image, it needs to be '''imported''' into VirtualBox.<br /> <br /> == Install the Yambo Quantum Machine ==<br /> <br /> * Find where VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> &gt;/usr/bin/virtualbo<br /> * Goto Menu Item &quot;File&quot;, then &quot;Import Appliance&quot; (File-&gt;Import Appliance)<br /> * In the topmost field, type in the name of the downloaded Appliance File or search for it via the finder that opens when clicking the button to the right.<br /> <br /> [[File:QM1.png|400px|Screenshot before Import]]<br /> <br /> [[File:QM2.png|400px|Screenshot Image selection]]<br /> <br /> [[File:QM3.png|400px|Screenshot during Import]]<br /> <br /> * Proceed until the virtual machine has been successfully created.<br /> <br /> == Starting the Virtual Machine ==<br /> <br /> After import, the VirtualBox window looks roughly so:<br /> <br /> [[File:QM4.png|400px|irtualBox Window after Import]]<br /> <br /> * Double-Click on the Virtual Machine Icon of the VirtualBox program.<br /> * Within a few seconds, the window of the virtual machine will open and eventually you will see the graphical window of a running VM, into which you are automatically logged in as user `max`.<br /> <br /> [[File:QM5.png|400px|irtualBox Window after Import]]<br /> <br /> == Updating the Yambo tutorial files ==<br /> <br /> Now that the Yambo VM is running open a terminal window (black icon with '&gt;' on the left) and <br /> <br /> * read the ''RELEASE_NOTES.txt'' that are on your Desktop.<br /> * update the Yambo tutorial files<br /> <br /> &gt;cd YAMBO_TUTORIALS<br /> &gt;git pull<br /> &gt;./setup.pl -install<br /> <br /> Now you are ready to do your tutorials.<br /> <br /> == Reducing the size of the VM image ==<br /> Open a terminal in the VM and type<br /> <br /> sudo dd if=/dev/zero | pv | sudo dd of=/bigemptyfile bs=4096k<br /> sudo rm -rf /bigemptyfile</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=CECAM_VIRTUAL_2021&diff=4614 2021-04-01T13:17:33Z

<p>Marini: /* Setting up the Yambo Quantum Machine */</p> <hr /> <div>Plan for the CECAM VIRTUAL 2021 school tutorials.<br /> https://www.cecam.org/workshop-details/1081<br /> <br /> [[File:Cecam_school_program.png|thumb|160px| Click to enlarge the full program]]<br /> <br /> == Setting up Yambo ==<br /> <br /> In order to get the yambo code in your machine you have multiple options:<br /> <br /> * Yambo Quantum Machine<br /> * Yambo Container<br /> * Install the Yambo source in your computer<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials can be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> To install the Yambo Quantum Machine in your computer follow exactly the instructions listed below:<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> === Setting up the Yambo Container===<br /> <br /> An alternative to get the Yambo code is to install the Yambo container in your machine and this can be done in few steps:<br /> <br /> * Install the docker platform (Linux or Mac). Follow the instruction in the docker [https://docs.docker.com/desktop/ website].<br /> * Pull the Yambo container:<br /> <br /> &gt;sudo docker pull nicspalla/yambo-gcc_openmp_mkl:latest<br /> <br /> sudo it is not necessary if your user is part of the group named docker<br /> <br /> * You are done. To run Yambo into the container:<br /> <br /> &gt;docker_command=&quot;docker run -ti --mount type=bind,source=&quot;$(pwd)&quot;,target=/tmpdir -e OMP_NUM_THREADS=4 nicspalla/yambo gcc_openmp_mkl:latest&quot;<br /> <br /> &gt;$docker_command yambo -F yambo.in -J yambo.out<br /> <br /> == Tutorials ==<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3.<br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Thursday 8 April ===<br /> '''14:30 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] (modular) --&gt;<br /> &lt;!-- * [[First steps: walk through from DFT to RPA (standalone)]] --&gt;<br /> * [[First steps: walk through from DFT(standalone)]]<br /> * [[Next steps: RPA calculations (standalone)]]<br /> <br /> === Friday 9 April ===<br /> <br /> '''13:30 - 16:30 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW hBN Yambo Virtual 2021 version|How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> === Thursday 15 April ===<br /> <br /> '''13:30 - 15:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Fulvio Paleari (CNR-ISM, Italy), Myrta Gr&amp;#252;ning (Queen's University Belfast, Northern Ireland)<br /> <br /> * [[BSE hBN Yambo Virtual 2021 version|How to obtain an optical spectrum]]<br /> <br /> == Lectures ==<br /> <br /> === Thursday 8 April ===<br /> <br /> '''10:00 to 10:10 - Welcome &amp; Introduction''' Andrea Marini<br /> <br /> '''10:10 to 10:30 - Material Science and Yambo, what we can calculate''' Andrea Marini<br /> <br /> '''10:40 to 11:00 - Introduction to Many Body Perturbation Theory''' Pedro Melo<br /> <br /> '''11:25 to 11:45 - The linear response theory''' Claudio Attaccalite<br /> <br /> '''12:00 to 12:20 - From equations to simulations: the hard life of a Materials scientist''' Myrta Gr&amp;#252;ning<br /> <br /> === Friday 9 April ===<br /> <br /> <br /> '''10:00 to 10:20 - from ARPES to quasiparticles''' Andrea Ferretti<br /> <br /> '''10:30 to 10:50 - The Quasi Particle concept and the GW method''' Andrea Ferretti &amp; Daniele Varsano<br /> <br /> '''11:20 to 11:40 - GW implementation and common approximations''' Daniele Varsano<br /> <br /> === Thursday 15 April ===<br /> <br /> '''10:00 to 10:20 - Optical properties &amp; excitons''' Maurizia Palummo<br /> <br /> '''10:30 to 10:50 - Derivation of the Bethe-Salpeter Equation and main physical concepts''' Claudio Attaccalite<br /> <br /> '''11:20 to 11:40 - BSE implementation and common approximations''' Davide Sangalli<br /> <br /> === Friday 16 April ===</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Yambo_Virtual_Machine&diff=4613 2021-04-01T13:09:27Z

<p>Marini: </p> <hr /> <div>== Virtual Box Download and Installation Instructions ==<br /> <br /> VirtualBox is a software to run a ('virtualized') operating system as a client of a host operating system. The host operating system is what you boot your computer into. The client operating system (called a 'virtual machine', or a 'software appliance') has been prepared by us specifically for this School. <br /> <br /> The Yambo Quantum Machine is entirely based on the Quantum Mobile developed by the [https://people.epfl.ch/nicola.marzari/?lang=en EPFL group of Nicola Marzari] and supported by the [http://nccr-marvel.ch/ MARVEL NCCR] and the [http://max-centre.eu/ MaX H2020 Centre of Excellence].<br /> <br /> == Download and Install VirtualBox Software ==<br /> <br /> Go to [https://www.virtualbox.org Virtualbox Home] and click on the big button to download the latest Version, select your host system on the next page and start the download of the package.<br /> <br /> * For Windows users the download provides an `.exe` file that can be started by double-clicking on its icon<br /> * For Mac users the download provides a disk image `.dmg` file that also can be started by double-clicking<br /> * For Linux users more choices are available, depending on distribution. There is also the option to use a repository for Debian-based Linux distributions.<br /> <br /> This should be all. If something goes wrong, try to reboot your host and try to re-install on the freshly booted machine. (In the past, it was often found (at least on MacOSX) that upgrades of VirtualBox do not work when having run VirtualBox clients before.)<br /> <br /> == Download the Yambo Quantum Machine ==<br /> <br /> Download the virtual machine image clicking on the following link<br /> <br /> [[File:yambo_VM.png|link=http://www.yambo-code.org/educational/VirtualMachine/YAMBO_Quantum_Mobile.ova]]<br /> <br /> Note that this image has a large size of 4 GBytes. Don't attempt to download it from a poor wireless connection. Having downloaded the VM Image, it needs to be '''imported''' into VirtualBox.<br /> <br /> == Install the Yambo Quantum Machine ==<br /> <br /> * Find where VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> &gt;/usr/bin/virtualbo<br /> * Goto Menu Item &quot;File&quot;, then &quot;Import Appliance&quot; (File-&gt;Import Appliance)<br /> * In the topmost field, type in the name of the downloaded Appliance File or search for it via the finder that opens when clicking the button to the right.<br /> <br /> [[File:QM1.png|400px|Screenshot before Import]]<br /> <br /> [[File:QM2.png|400px|Screenshot Image selection]]<br /> <br /> [[File:QM3.png|400px|Screenshot during Import]]<br /> <br /> * Proceed until the virtual machine has been successfully created.<br /> <br /> == Starting the Virtual Machine ==<br /> <br /> After import, the VirtualBox window looks roughly so:<br /> <br /> [[File:QM4.png|400px|irtualBox Window after Import]]<br /> <br /> * Double-Click on the Virtual Machine Icon of the VirtualBox program.<br /> * Within a few seconds, the window of the virtual machine will open and eventually you will see the graphical window of a running VM, into which you are automatically logged in as user `max`.<br /> <br /> [[File:QM5.png|400px|irtualBox Window after Import]]<br /> <br /> == Updating the Yambo tutorial files ==<br /> <br /> Now that the Yambo VM is running open a terminal window (black icon with '&gt;' on the left) and <br /> <br /> * read the ''RELEASE_NOTES.txt'' that are on your Desktop.<br /> * update the Yambo tutorial files<br /> <br /> &gt;cd YAMBO_TUTORIALS<br /> &gt;git pull<br /> &gt;./setup.pl -install<br /> <br /> Now you are ready to do your tutorials.</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Yambo_Virtual_Machine&diff=4612 2021-04-01T13:06:51Z

<p>Marini: /* Install the Yambo Quantum Machine */</p> <hr /> <div>== Virtual Box Download and Installation Instructions ==<br /> <br /> VirtualBox is a software to run a ('virtualized') operating system as a client of a host operating system. The host operating system is what you boot your computer into. The client operating system (called a 'virtual machine', or a 'software appliance') has been prepared by us specifically for this School. <br /> <br /> The Yambo Quantum Machine is entirely based on the Quantum Mobile developed by the [https://people.epfl.ch/nicola.marzari/?lang=en EPFL group of Nicola Marzari] and supported by the [http://nccr-marvel.ch/ MARVEL NCCR] and the [http://max-centre.eu/ MaX H2020 Centre of Excellence].<br /> <br /> == Download and Install VirtualBox Software ==<br /> <br /> Go to [https://www.virtualbox.org Virtualbox Home] and click on the big button to download the latest Version, select your host system on the next page and start the download of the package.<br /> <br /> * For Windows users the download provides an `.exe` file that can be started by double-clicking on its icon<br /> * For Mac users the download provides a disk image `.dmg` file that also can be started by double-clicking<br /> * For Linux users more choices are available, depending on distribution. There is also the option to use a repository for Debian-based Linux distributions.<br /> <br /> This should be all. If something goes wrong, try to reboot your host and try to re-install on the freshly booted machine. (In the past, it was often found (at least on MacOSX) that upgrades of VirtualBox do not work when having run VirtualBox clients before.)<br /> <br /> == Download the Yambo Quantum Machine ==<br /> <br /> Download the virtual machine image clicking on the following link<br /> <br /> [[File:yambo_VM.png|link=http://www.yambo-code.org/educational/VirtualMachine/YAMBO_Quantum_Mobile.ova]]<br /> <br /> Note that this image has a large size of 4 GBytes. Don't attempt to download it from a poor wireless connection. Having downloaded the VM Image, it needs to be '''imported''' into VirtualBox.<br /> <br /> == Install the Yambo Quantum Machine ==<br /> <br /> * VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> * The Yambo Quantum Machine image (.ova file) is already in the /scratch<br /> &gt;cd /scratch<br /> &gt;/scratch$ ls<br /> (...) '''YAMBO_Quantum_Mobile.ova'''<br /> <br /> * Start VirtualBox<br /> * Goto Menu Item &quot;File&quot;, then &quot;Import Appliance&quot; (File-&gt;Import Appliance)<br /> * In the topmost field, type in the name of the downloaded Appliance File or search for it via the finder that opens when clicking the button to the right.<br /> <br /> [[File:QM1.png|400px|Screenshot before Import]]<br /> <br /> [[File:QM2.png|400px|Screenshot Image selection]]<br /> <br /> [[File:QM3.png|400px|Screenshot during Import]]<br /> <br /> * Proceed until the virtual machine has been successfully created.<br /> <br /> == Starting the Virtual Machine ==<br /> <br /> After import, the VirtualBox window looks roughly so:<br /> <br /> [[File:QM4.png|400px|irtualBox Window after Import]]<br /> <br /> * Double-Click on the Virtual Machine Icon of the VirtualBox program.<br /> * Within a few seconds, the window of the virtual machine will open and eventually<br /> you will see the graphical window of a running VM, into which you are automatically logged in as user `max`.<br /> <br /> [[File:QM5.png|400px|irtualBox Window after Import]]<br /> <br /> == Updating the Yambo tutorial files ==<br /> <br /> Now that the Yambo VM is running open a terminal window (black icon with '&gt;' on the left) and <br /> <br /> * read the ''RELEASE_NOTES.txt'' that are on your Desktop.<br /> * update the Yambo tutorial files<br /> <br /> &gt;cd YAMBO_TUTORIALS<br /> &gt;git pull<br /> &gt;./setup.pl -install</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=ICTP2020&diff=3773 2020-02-03T10:34:36Z

<p>Marini: /* Lectures */</p> <hr /> <div>Plan for the ICTP 2020 school tutorials<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> <br /> * VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> * The Yambo Quantum Machine image (.ova file) is already in the /scratch<br /> &gt;cd /scratch<br /> &gt;/scratch$ ls<br /> (...) '''YAMBO_Quantum_Mobile.ova'''<br /> <br /> Now follow exactly the instructions to<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3. <br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> DAY 4. <br /> hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT.tar.gz], 12 MB)<br /> and AlAs for real time simulations ([http://www.yambo-code.org/educational/tutorials/files/AlAs.tar.gz AlAs.tar.gz], 10 MB)<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Monday 27 Jan HANDS-ON 1 ===<br /> '''14:40 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] --&gt;<br /> * [[First steps: walk through from DFT to RPA (standalone)]]<br /> <br /> === Tuesday 28 Jan HANDS-ON 2 ===<br /> <br /> '''14:00 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> '''16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW_parallel_strategies|Parallel GW]]: strategies for running Yambo in parallel<br /> * [[Pushing_convergence_in_parallel|GW convergence]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> Link to old CECAM specific cases: [[GW_parallel_strategies_CECAM]] and [[Pushing_convergence_in_parallel_CECAM]]<br /> <br /> === Wednesday 29 Jan HANDS-ON 3 ===<br /> <br /> '''14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)<br /> <br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> <br /> '''16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations''' Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)<br /> <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> <br /> === Thursday 30 Jan HANDS-ON 4 ===<br /> <br /> '''14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Linear response from real time simulations]]<br /> <br /> '''15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) ''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> === Friday 31 Jan HANDS-ON 5 ===<br /> <br /> '''09:00 - 10:30 Python scripting tools for accelerated GW convergence ''' Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)<br /> <br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> <br /> '''10:30 - 11:30 Python scripting tools for BSE convergence and analysis ''' Fulvio Paleari (CNR-ISM, Italy), Pedro Melo<br /> <br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> === Lectures ===<br /> <br /> ''' Monday, 27 January: Excited-state properties in Many-Body Perturbation Theory (MBPT) '''<br /> * [http://www.yambo-code.org/educational/Schools/ICTP2020/Yambo_general_plus_phylosophy_short.pdf Description and goals of the school: From theoretical concepts to real computation of the excited states properties of complex materials by first principle]<br /> * [http://www.yambo-code.org/educational/Schools/ICTP2020/Quantum_Mechanics_nutshell_and_Hartree-Fock.pdf Introduction to Many body perturbation theory]<br /> * [http://www.yambo-code.org/educational/Schools/ICTP2020/GW_implementations_and_approximtions.pdf Correlation and Diagrams]<br /> * [http://www.yambo-code.org/educational/Schools/ICTP2020/Heuristic_GW.pdf The GW method: an Heuristic approach]<br /> <br /> * [http://www.yambo-code.org/educational/Schools/ICTP2020/2020_YAMBO_Baroni.pdf Introduction to Material Science]<br /> <br /> * [http://www.yambo-code.org/educational/Schools/ICTP2020/Moras_ICTP2020.pdf Experimental lecture on photoemission spectroscopy]<br /> * [http://www.yambo-code.org/educational/Schools/ICTP2020/Linear_Response.pdf Beyond the independent particle scheme: The linear response theory]<br /> <br /> ''' Tuesday, 28 January: Electronic properties: from DFT to the quasi-particle equation and the GW method '''<br /> * [http://www.yambo-code.org/educational/Schools/ICTP2020/2020_GW_ARPES.pdf The Quasi Particle concept and the GW method]<br /> * [http://www.yambo-code.org/educational/Schools/ICTP2020/GW_implementations_and_approximtions.pdf The GW scheme: common approximations and practical implementations]<br /> * [http://www.yambo-code.org/educational/Schools/ICTP2020/2020-Yamboschool_GWautomation_precision_accuracy_vanSetten.pdf High throughput calculations: from DFT to GW]<br /> <br /> ''' Wednesday, 29 January. Optical properties and the electron-hole interaction '''<br /> * [http://www.yambo-code.org/educational/Schools/ICTP2020/Real_time_approach_to_the_BSE.pdf Derivation of the Bethe-Salpeter Equation and main physical concepts]<br /> * [http://www.yambo-code.org/educational/Schools/ICTP2020/BSE_hedin_prac.pdf Real_time_approach_to_the_BSE.pdf The Bethe-Salpeter Equation: common approximations and practical implementations]<br /> * [http://www.yambo-code.org/educational/Schools/ICTP2020/lecture_2D_lwirtz.pdf Many Body effects in low dimensional materials]<br /> <br /> ''' Thursday, 30 January. Real time approaches for linear and non-linear optical propertiers '''<br /> * [http://www.yambo-code.org/educational/Schools/ICTP2020/RealTime_Propagation_Lecture.pdf Real-time Many-Body simulation: propagating the density matrix]<br /> * [http://www.yambo-code.org/educational/Schools/ICTP2020/YamboSchool_Attaccalite.pdf Real-time Many-Body and Berry phase for non-linear optics]</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=ICTP2020&diff=3768 2020-01-31T10:04:44Z

<p>Marini: /* Lectures */</p> <hr /> <div>Plan for the ICTP 2020 school tutorials<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> <br /> * VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> * The Yambo Quantum Machine image (.ova file) is already in the /scratch<br /> &gt;cd /scratch<br /> &gt;/scratch$ ls<br /> (...) '''YAMBO_Quantum_Mobile.ova'''<br /> <br /> Now follow exactly the instructions to<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3. <br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> DAY 4. <br /> hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT.tar.gz], 12 MB)<br /> and AlAs for real time simulations ([http://www.yambo-code.org/educational/tutorials/files/AlAs.tar.gz AlAs.tar.gz], 10 MB)<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Monday 27 Jan HANDS-ON 1 ===<br /> '''14:40 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] --&gt;<br /> * [[First steps: walk through from DFT to RPA (standalone)]]<br /> <br /> === Tuesday 28 Jan HANDS-ON 2 ===<br /> <br /> '''14:00 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> '''16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW_parallel_strategies|Parallel GW]]: strategies for running Yambo in parallel<br /> * [[Pushing_convergence_in_parallel|GW convergence]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> Link to old CECAM specific cases: [[GW_parallel_strategies_CECAM]] and [[Pushing_convergence_in_parallel_CECAM]]<br /> <br /> === Wednesday 29 Jan HANDS-ON 3 ===<br /> <br /> '''14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)<br /> <br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> <br /> '''16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations''' Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)<br /> <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> <br /> === Thursday 30 Jan HANDS-ON 4 ===<br /> <br /> '''14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Linear response from real time simulations]]<br /> <br /> '''15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) ''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> === Friday 31 Jan HANDS-ON 5 ===<br /> <br /> '''09:00 - 10:30 Python scripting tools for accelerated GW convergence ''' Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)<br /> <br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> <br /> '''10:30 - 11:30 Python scripting tools for BSE convergence and analysis ''' Fulvio Paleari (CNR-ISM, Italy), Pedro Melo<br /> <br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> === Lectures ===<br /> <br /> ''' Monday, 27 January: Excited-state properties in Many-Body Perturbation Theory (MBPT) '''<br /> * [https://drive.google.com/open?id=1QTvCJyopSwCwSaoD1TOUxDapoNon1Bi6 Description and goals of the school: From theoretical concepts to real computation of the excited states properties of complex materials by first principle]<br /> * [https://drive.google.com/open?id=1kvpz8WuMuk7PpRFHEvbE5JBvabxVU6Ow Introduction to Many body perturbation theory]<br /> * [https://drive.google.com/open?id=1JMKM643Cs3d84dlR9TYJkrLoDo7wdcAD Correlation and Diagrams]<br /> * [https://drive.google.com/open?id=1TSGbrmSGxdRHgFsL-djCdv6yH-nLwt_B The GW method: an Heuristic approach]<br /> * Introduction to Material Science <br /> * [https://drive.google.com/open?id=1T92Wtj5r8_XY8G5KlMya0x8QUYjUsmvu Experimental lecture on photoemission spectroscopy]<br /> * [https://drive.google.com/open?id=1kmVOeK0unNL4frFJGgp7L1tbLhyYD11Z Beyond the independent particle scheme: The linear response theory]<br /> <br /> ''' Tuesday, 28 January: Electronic properties: from DFT to the quasi-particle equation and the GW method '''<br /> * [https://drive.google.com/open?id=1c1SbYBO-tYf_awUZmL0LAlYkHaRcdc-5 The Quasi Particle concept and the GW method]<br /> * [https://drive.google.com/open?id=1OoUYDXIgc5bYoddgv-4hTjhaU1P31PSX The GW scheme: common approximations and practical implementations]<br /> * High throughput calculations: from DFT to GW<br /> <br /> ''' Wednesday, 29 January. Optical properties and the electron-hole interaction '''<br /> Derivation of the Bethe-Salpeter Equation and main physical concepts<br /> * [https://drive.google.com/open?id=1EtuyvSSs8J5KyLS3HfaKT-rm5vxdEycy The Bethe-Salpeter Equation: common approximations and practical implementations]<br /> * Many Body effects in low dimensional materials <br /> <br /> ''' Thursday, 30 January. Real time approaches for linear and non-linear optical propertiers '''<br /> * [https://drive.google.com/open?id=1wgX5m9OC4-SqeqItTHELKVV0InAUta_V Real-time Many-Body simulation: propagating the density matrix]<br /> * [https://drive.google.com/open?id=1DsjcUSr6_RPebhc2n0rAB4zVTRJ7v5qw Real-time Many-Body and Berry phase for non-linear optics]<br /> <br /> ''' Friday, 31 January. Python-Scripting with yambopy '''<br /> * Python-scripting: automatization and post processing tools</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=ICTP2020&diff=3767 2020-01-31T10:04:17Z

<p>Marini: /* Lectures */</p> <hr /> <div>Plan for the ICTP 2020 school tutorials<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> <br /> * VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> * The Yambo Quantum Machine image (.ova file) is already in the /scratch<br /> &gt;cd /scratch<br /> &gt;/scratch$ ls<br /> (...) '''YAMBO_Quantum_Mobile.ova'''<br /> <br /> Now follow exactly the instructions to<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3. <br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> DAY 4. <br /> hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT.tar.gz], 12 MB)<br /> and AlAs for real time simulations ([http://www.yambo-code.org/educational/tutorials/files/AlAs.tar.gz AlAs.tar.gz], 10 MB)<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Monday 27 Jan HANDS-ON 1 ===<br /> '''14:40 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] --&gt;<br /> * [[First steps: walk through from DFT to RPA (standalone)]]<br /> <br /> === Tuesday 28 Jan HANDS-ON 2 ===<br /> <br /> '''14:00 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> '''16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW_parallel_strategies|Parallel GW]]: strategies for running Yambo in parallel<br /> * [[Pushing_convergence_in_parallel|GW convergence]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> Link to old CECAM specific cases: [[GW_parallel_strategies_CECAM]] and [[Pushing_convergence_in_parallel_CECAM]]<br /> <br /> === Wednesday 29 Jan HANDS-ON 3 ===<br /> <br /> '''14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)<br /> <br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> <br /> '''16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations''' Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)<br /> <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> <br /> === Thursday 30 Jan HANDS-ON 4 ===<br /> <br /> '''14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Linear response from real time simulations]]<br /> <br /> '''15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) ''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> === Friday 31 Jan HANDS-ON 5 ===<br /> <br /> '''09:00 - 10:30 Python scripting tools for accelerated GW convergence ''' Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)<br /> <br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> <br /> '''10:30 - 11:30 Python scripting tools for BSE convergence and analysis ''' Fulvio Paleari (CNR-ISM, Italy), Pedro Melo<br /> <br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> === Lectures ===<br /> <br /> ''' Monday, 27 January: Excited-state properties in Many-Body Perturbation Theory (MBPT) '''<br /> * [hhttps://drive.google.com/open?id=1QTvCJyopSwCwSaoD1TOUxDapoNon1Bi6 Description and goals of the school: From theoretical concepts to real computation of the excited states properties of complex materials by first principle]<br /> * [https://drive.google.com/open?id=1kvpz8WuMuk7PpRFHEvbE5JBvabxVU6Ow Introduction to Many body perturbation theory]<br /> * [https://drive.google.com/open?id=1JMKM643Cs3d84dlR9TYJkrLoDo7wdcAD Correlation and Diagrams]<br /> * [https://drive.google.com/open?id=1TSGbrmSGxdRHgFsL-djCdv6yH-nLwt_B The GW method: an Heuristic approach]<br /> * Introduction to Material Science <br /> * [https://drive.google.com/open?id=1T92Wtj5r8_XY8G5KlMya0x8QUYjUsmvu Experimental lecture on photoemission spectroscopy]<br /> * [https://drive.google.com/open?id=1kmVOeK0unNL4frFJGgp7L1tbLhyYD11Z Beyond the independent particle scheme: The linear response theory]<br /> <br /> ''' Tuesday, 28 January: Electronic properties: from DFT to the quasi-particle equation and the GW method '''<br /> * [https://drive.google.com/open?id=1c1SbYBO-tYf_awUZmL0LAlYkHaRcdc-5 The Quasi Particle concept and the GW method]<br /> * [https://drive.google.com/open?id=1OoUYDXIgc5bYoddgv-4hTjhaU1P31PSX The GW scheme: common approximations and practical implementations]<br /> * High throughput calculations: from DFT to GW<br /> <br /> ''' Wednesday, 29 January. Optical properties and the electron-hole interaction '''<br /> Derivation of the Bethe-Salpeter Equation and main physical concepts<br /> * [https://drive.google.com/open?id=1EtuyvSSs8J5KyLS3HfaKT-rm5vxdEycy The Bethe-Salpeter Equation: common approximations and practical implementations]<br /> * Many Body effects in low dimensional materials <br /> <br /> ''' Thursday, 30 January. Real time approaches for linear and non-linear optical propertiers '''<br /> * [https://drive.google.com/open?id=1wgX5m9OC4-SqeqItTHELKVV0InAUta_V Real-time Many-Body simulation: propagating the density matrix]<br /> * [https://drive.google.com/open?id=1DsjcUSr6_RPebhc2n0rAB4zVTRJ7v5qw Real-time Many-Body and Berry phase for non-linear optics]<br /> <br /> ''' Friday, 31 January. Python-Scripting with yambopy '''<br /> * Python-scripting: automatization and post processing tools</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=ICTP2020&diff=3766 2020-01-31T10:03:09Z

<p>Marini: /* Lectures */</p> <hr /> <div>Plan for the ICTP 2020 school tutorials<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> <br /> * VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> * The Yambo Quantum Machine image (.ova file) is already in the /scratch<br /> &gt;cd /scratch<br /> &gt;/scratch$ ls<br /> (...) '''YAMBO_Quantum_Mobile.ova'''<br /> <br /> Now follow exactly the instructions to<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3. <br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> DAY 4. <br /> hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT.tar.gz], 12 MB)<br /> and AlAs for real time simulations ([http://www.yambo-code.org/educational/tutorials/files/AlAs.tar.gz AlAs.tar.gz], 10 MB)<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Monday 27 Jan HANDS-ON 1 ===<br /> '''14:40 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] --&gt;<br /> * [[First steps: walk through from DFT to RPA (standalone)]]<br /> <br /> === Tuesday 28 Jan HANDS-ON 2 ===<br /> <br /> '''14:00 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> '''16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW_parallel_strategies|Parallel GW]]: strategies for running Yambo in parallel<br /> * [[Pushing_convergence_in_parallel|GW convergence]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> Link to old CECAM specific cases: [[GW_parallel_strategies_CECAM]] and [[Pushing_convergence_in_parallel_CECAM]]<br /> <br /> === Wednesday 29 Jan HANDS-ON 3 ===<br /> <br /> '''14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)<br /> <br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> <br /> '''16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations''' Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)<br /> <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> <br /> === Thursday 30 Jan HANDS-ON 4 ===<br /> <br /> '''14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Linear response from real time simulations]]<br /> <br /> '''15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) ''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> === Friday 31 Jan HANDS-ON 5 ===<br /> <br /> '''09:00 - 10:30 Python scripting tools for accelerated GW convergence ''' Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)<br /> <br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> <br /> '''10:30 - 11:30 Python scripting tools for BSE convergence and analysis ''' Fulvio Paleari (CNR-ISM, Italy), Pedro Melo<br /> <br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> === Lectures ===<br /> <br /> ''' Monday, 27 January: Excited-state properties in Many-Body Perturbation Theory (MBPT) '''<br /> * [https://drive.google.com/open?id=1kvpz8WuMuk7PpRFHEvbE5JBvabxVU6Ow Description and goals of the school: From theoretical concepts to real computation of the excited states properties of complex materials by first principle]<br /> * [https://drive.google.com/open?id=1kvpz8WuMuk7PpRFHEvbE5JBvabxVU6Ow Introduction to Many body perturbation theory]<br /> * [https://drive.google.com/open?id=1JMKM643Cs3d84dlR9TYJkrLoDo7wdcAD Correlation and Diagrams]<br /> * [https://drive.google.com/open?id=1TSGbrmSGxdRHgFsL-djCdv6yH-nLwt_B The GW method: an Heuristic approach]<br /> * Introduction to Material Science <br /> * [https://drive.google.com/open?id=1T92Wtj5r8_XY8G5KlMya0x8QUYjUsmvu Experimental lecture on photoemission spectroscopy]<br /> * [https://drive.google.com/open?id=1kmVOeK0unNL4frFJGgp7L1tbLhyYD11Z Beyond the independent particle scheme: The linear response theory]<br /> <br /> ''' Tuesday, 28 January: Electronic properties: from DFT to the quasi-particle equation and the GW method '''<br /> * [https://drive.google.com/open?id=1c1SbYBO-tYf_awUZmL0LAlYkHaRcdc-5 The Quasi Particle concept and the GW method]<br /> * [https://drive.google.com/open?id=1OoUYDXIgc5bYoddgv-4hTjhaU1P31PSX The GW scheme: common approximations and practical implementations]<br /> * High throughput calculations: from DFT to GW<br /> <br /> ''' Wednesday, 29 January. Optical properties and the electron-hole interaction '''<br /> Derivation of the Bethe-Salpeter Equation and main physical concepts<br /> * [https://drive.google.com/open?id=1EtuyvSSs8J5KyLS3HfaKT-rm5vxdEycy The Bethe-Salpeter Equation: common approximations and practical implementations]<br /> * Many Body effects in low dimensional materials <br /> <br /> ''' Thursday, 30 January. Real time approaches for linear and non-linear optical propertiers '''<br /> * [https://drive.google.com/open?id=1wgX5m9OC4-SqeqItTHELKVV0InAUta_V Real-time Many-Body simulation: propagating the density matrix]<br /> * [https://drive.google.com/open?id=1DsjcUSr6_RPebhc2n0rAB4zVTRJ7v5qw Real-time Many-Body and Berry phase for non-linear optics]<br /> <br /> ''' Friday, 31 January. Python-Scripting with yambopy '''<br /> * Python-scripting: automatization and post processing tools</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=ICTP2020&diff=3765 2020-01-31T09:51:30Z

<p>Marini: /* Monday, 27 January: Excited-state properties in Many-Body Perturbation Theory (MBPT) */</p> <hr /> <div>Plan for the ICTP 2020 school tutorials<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> <br /> * VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> * The Yambo Quantum Machine image (.ova file) is already in the /scratch<br /> &gt;cd /scratch<br /> &gt;/scratch$ ls<br /> (...) '''YAMBO_Quantum_Mobile.ova'''<br /> <br /> Now follow exactly the instructions to<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3. <br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> DAY 4. <br /> hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT.tar.gz], 12 MB)<br /> and AlAs for real time simulations ([http://www.yambo-code.org/educational/tutorials/files/AlAs.tar.gz AlAs.tar.gz], 10 MB)<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Monday 27 Jan HANDS-ON 1 ===<br /> '''14:40 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] --&gt;<br /> * [[First steps: walk through from DFT to RPA (standalone)]]<br /> <br /> === Tuesday 28 Jan HANDS-ON 2 ===<br /> <br /> '''14:00 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> '''16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW_parallel_strategies|Parallel GW]]: strategies for running Yambo in parallel<br /> * [[Pushing_convergence_in_parallel|GW convergence]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> Link to old CECAM specific cases: [[GW_parallel_strategies_CECAM]] and [[Pushing_convergence_in_parallel_CECAM]]<br /> <br /> === Wednesday 29 Jan HANDS-ON 3 ===<br /> <br /> '''14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)<br /> <br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> <br /> '''16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations''' Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)<br /> <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> <br /> === Thursday 30 Jan HANDS-ON 4 ===<br /> <br /> '''14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Linear response from real time simulations]]<br /> <br /> '''15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) ''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> === Friday 31 Jan HANDS-ON 5 ===<br /> <br /> '''09:00 - 10:30 Python scripting tools for accelerated GW convergence ''' Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)<br /> <br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> <br /> '''10:30 - 11:30 Python scripting tools for BSE convergence and analysis ''' Fulvio Paleari (CNR-ISM, Italy), Pedro Melo<br /> <br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> === Lectures ===<br /> <br /> ==== Monday, 27 January: Excited-state properties in Many-Body Perturbation Theory (MBPT) ====<br /> * [https://drive.google.com/open?id=1kvpz8WuMuk7PpRFHEvbE5JBvabxVU6Ow Description and goals of the school: From theoretical concepts to real computation of the excited states properties of complex materials by first principle]<br /> Introduction to Many body perturbation theory <br /> Introduction to Material Science <br /> Experimental lecture on photoemission spectroscopy <br /> Beyond the independent particle scheme: The linear response theory<br /> <br /> ==== Tuesday, 28 January: Electronic properties: from DFT to the quasi-particle equation and the GW method ====<br /> The Quasi Particle concept and the GW method <br /> The GW scheme: common approximations and practical implementations <br /> High throughput calculations: from DFT to GW<br /> <br /> ==== Wednesday, 29 January. Optical properties and the electron-hole interaction ====<br /> Derivation of the Bethe-Salpeter Equation and main physical concepts<br /> The Bethe-Salpeter Equation: common approximations and practical implementations <br /> Many Body effects in low dimensional materials <br /> <br /> ==== Thursday, 30 January. Real time approaches for linear and non-linear optical propertiers ====<br /> Real-time Many-Body simulation: propagating the density matrix <br /> Real-time Many-Body and Berry phase for non-linear optics (TL) <br /> <br /> ==== Friday, 31 January. Python-Scripting with yambopy ====<br /> Python-scripting: automatization and post processing tools</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=ICTP2020&diff=3764 2020-01-31T09:51:06Z

<p>Marini: </p> <hr /> <div>Plan for the ICTP 2020 school tutorials<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> <br /> * VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> * The Yambo Quantum Machine image (.ova file) is already in the /scratch<br /> &gt;cd /scratch<br /> &gt;/scratch$ ls<br /> (...) '''YAMBO_Quantum_Mobile.ova'''<br /> <br /> Now follow exactly the instructions to<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3. <br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> DAY 4. <br /> hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT.tar.gz], 12 MB)<br /> and AlAs for real time simulations ([http://www.yambo-code.org/educational/tutorials/files/AlAs.tar.gz AlAs.tar.gz], 10 MB)<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Monday 27 Jan HANDS-ON 1 ===<br /> '''14:40 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] --&gt;<br /> * [[First steps: walk through from DFT to RPA (standalone)]]<br /> <br /> === Tuesday 28 Jan HANDS-ON 2 ===<br /> <br /> '''14:00 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> '''16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW_parallel_strategies|Parallel GW]]: strategies for running Yambo in parallel<br /> * [[Pushing_convergence_in_parallel|GW convergence]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> Link to old CECAM specific cases: [[GW_parallel_strategies_CECAM]] and [[Pushing_convergence_in_parallel_CECAM]]<br /> <br /> === Wednesday 29 Jan HANDS-ON 3 ===<br /> <br /> '''14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)<br /> <br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> <br /> '''16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations''' Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)<br /> <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> <br /> === Thursday 30 Jan HANDS-ON 4 ===<br /> <br /> '''14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Linear response from real time simulations]]<br /> <br /> '''15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) ''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> === Friday 31 Jan HANDS-ON 5 ===<br /> <br /> '''09:00 - 10:30 Python scripting tools for accelerated GW convergence ''' Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)<br /> <br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> <br /> '''10:30 - 11:30 Python scripting tools for BSE convergence and analysis ''' Fulvio Paleari (CNR-ISM, Italy), Pedro Melo<br /> <br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> === Lectures ===<br /> <br /> ==== Monday, 27 January: Excited-state properties in Many-Body Perturbation Theory (MBPT) ====<br /> * [<br /> https://drive.google.com/open?id=1kvpz8WuMuk7PpRFHEvbE5JBvabxVU6Ow<br /> Description and goals of the school: From theoretical concepts to real computation of the excited states properties of complex materials by first principle]<br /> Introduction to Many body perturbation theory <br /> Introduction to Material Science <br /> Experimental lecture on photoemission spectroscopy <br /> Beyond the independent particle scheme: The linear response theory <br /> <br /> ==== Tuesday, 28 January: Electronic properties: from DFT to the quasi-particle equation and the GW method ====<br /> The Quasi Particle concept and the GW method <br /> The GW scheme: common approximations and practical implementations <br /> High throughput calculations: from DFT to GW<br /> <br /> ==== Wednesday, 29 January. Optical properties and the electron-hole interaction ====<br /> Derivation of the Bethe-Salpeter Equation and main physical concepts<br /> The Bethe-Salpeter Equation: common approximations and practical implementations <br /> Many Body effects in low dimensional materials <br /> <br /> ==== Thursday, 30 January. Real time approaches for linear and non-linear optical propertiers ====<br /> Real-time Many-Body simulation: propagating the density matrix <br /> Real-time Many-Body and Berry phase for non-linear optics (TL) <br /> <br /> ==== Friday, 31 January. Python-Scripting with yambopy ====<br /> Python-scripting: automatization and post processing tools</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=File:Yambo_Handbook.png&diff=3733 2020-01-29T08:35:08Z

<p>Marini: Marini uploaded a new version of File:Yambo Handbook.png</p> <hr /> <div>=={{int:filedesc}}==<br /> {{Information<br /> |description={{en|1=Yambo tutorial image}}<br /> |date=2019-11-08<br /> |source={{own}}<br /> |author=[[User:Marini|Marini]]<br /> |permission=<br /> |other versions=<br /> }}<br /> <br /> =={{int:license-header}}==<br /> {{self|cc-by-sa-4.0}}<br /> <br /> This file was uploaded with the UploadWizard extension.<br /> <br /> [[Category:Uploaded with UploadWizard]]</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=ICTP2020&diff=3731 2020-01-29T08:29:38Z

<p>Marini: </p> <hr /> <div>Plan for the ICTP 2020 school tutorials<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> <br /> * VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> * The Yambo Quantum Machine image (.ova file) is already in the /scratch<br /> &gt;cd /scratch<br /> &gt;/scratch$ ls<br /> (...) '''YAMBO_Quantum_Mobile.ova'''<br /> <br /> Now follow exactly the instructions to<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3. <br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> DAY 4. <br /> hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT.tar.gz], 12 MB)<br /> and AlAs for real time simulations ([http://www.yambo-code.org/educational/tutorials/files/AlAs.tar.gz AlAs.tar.gz], 10 MB)<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Monday 27 Jan HANDS-ON 1 ===<br /> '''14:40 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] --&gt;<br /> * [[First steps: walk through from DFT to RPA (standalone)]]<br /> <br /> === Tuesday 28 Jan HANDS-ON 2 ===<br /> <br /> '''14:00 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> '''16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW_parallel_strategies|Parallel GW]]: strategies for running Yambo in parallel<br /> * [[Pushing_convergence_in_parallel|GW convergence]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> Link to old CECAM specific cases: [[GW_parallel_strategies_CECAM]] and [[Pushing_convergence_in_parallel_CECAM]]<br /> <br /> === Wednesday 29 Jan HANDS-ON 3 ===<br /> <br /> '''14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)<br /> <br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> <br /> '''16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations''' Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)<br /> <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> <br /> === Thursday 30 Jan HANDS-ON 4 ===<br /> <br /> '''14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Linear response from real time simulations]]<br /> <br /> '''15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) ''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> === Friday 31 Jan HANDS-ON 5 ===<br /> <br /> '''09:00 - 10:30 Python scripting tools for accelerated GW convergence ''' Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)<br /> <br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> <br /> '''10:30 - 11:30 Python scripting tools for BSE convergence and analysis ''' Fulvio Paleari (CNR-ISM, Italy), Pedro Melo<br /> <br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=ICTP2020&diff=3729 2020-01-29T08:16:42Z

<p>Marini: /* Lectures */</p> <hr /> <div>Plan for the ICTP 2020 school tutorials<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> <br /> * VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> * The Yambo Quantum Machine image (.ova file) is already in the /scratch<br /> &gt;cd /scratch<br /> &gt;/scratch$ ls<br /> (...) '''YAMBO_Quantum_Mobile.ova'''<br /> <br /> Now follow exactly the instructions to<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3. <br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> DAY 4. <br /> hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT.tar.gz], 12 MB)<br /> and AlAs for real time simulations ([http://www.yambo-code.org/educational/tutorials/files/AlAs.tar.gz AlAs.tar.gz], 10 MB)<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Monday 27 Jan HANDS-ON 1 ===<br /> '''14:40 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] --&gt;<br /> * [[First steps: walk through from DFT to RPA (standalone)]]<br /> <br /> === Tuesday 28 Jan HANDS-ON 2 ===<br /> <br /> '''14:00 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> '''16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW_parallel_strategies|Parallel GW]]: strategies for running Yambo in parallel<br /> * [[Pushing_convergence_in_parallel|GW convergence]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> Link to old CECAM specific cases: [[GW_parallel_strategies_CECAM]] and [[Pushing_convergence_in_parallel_CECAM]]<br /> <br /> === Wednesday 29 Jan HANDS-ON 3 ===<br /> <br /> '''14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)<br /> <br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> <br /> '''16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations''' Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)<br /> <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> <br /> === Thursday 30 Jan HANDS-ON 4 ===<br /> <br /> '''14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Linear response from real time simulations]]<br /> <br /> '''15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) ''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> === Friday 31 Jan HANDS-ON 5 ===<br /> <br /> '''09:00 - 10:30 Python scripting tools for accelerated GW convergence ''' Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)<br /> <br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> <br /> '''10:30 - 11:30 Python scripting tools for BSE convergence and analysis ''' Fulvio Paleari (CNR-ISM, Italy), Pedro Melo<br /> <br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> === Lectures ===<br /> Click on the image to open the PDF in your browser.<br /> <br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;5&quot;|''' Yambo'''<br /> |-<br /> |[[File:Yambo_Technical_Introduction.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Technical_Introduction.pdf]]<br /> |[[File:Yambo_Philosophy.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Philosophy.pdf]]<br /> |[[File:Yambo_general_intro.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_general_intro.pdf]]<br /> |[[File:Yambo_Handbook.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Handbook.pdf]]<br /> |[[File:Yambo_Parallel_Structure.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Parallel_Structure.pdf]]<br /> |-<br /> |Yambo Technical Introduction<br /> |Yambo Philosophy<br /> |Yambo general intro<br /> |Yambo Handbook<br /> |Yambo Parallel Structure<br /> |}<br /> <br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;3&quot;|''' Linear Response'''<br /> |-<br /> |[[File:Linear_Response.png|200px|link=http://www.yambo-code.org/educational/lectures/Linear_Response.pdf]]<br /> |[[File:Real_time_approach_to_the_BSE.png|200px|link=http://www.yambo-code.org/educational/lectures/Real_time_approach_to_the_BSE.pdf]]<br /> |-<br /> |Linear Response<br /> |Real time approach to the Bethe-Salpeter Equation<br /> |}<br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;2&quot;|''' Many Body Perturbation Theory'''<br /> |-<br /> |[[File:Quantum_Mechanics_nutshell_and_Hartree-Fock.png|200px|link=http://www.yambo-code.org/educational/lectures/Quantum_Mechanics_nutshell_and_Hartree-Fock.pdf]]<br /> |[[File:Correlation_and_Diagrams.png|200px|link=http://www.yambo-code.org/educational/lectures/Correlation_and_Diagrams.pdf]]<br /> |-<br /> |Quantum Mechanics nutshell and Hartree-Fock<br /> |Correlation and Diagrams<br /> |}<br /> <br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;4&quot;|''' GW'''<br /> |-<br /> |[[File:GW_and_ARPES.png|200px|link=http://www.yambo-code.org/educational/lectures/GW_and_ARPES.pdf]]<br /> |[[File:Heuristic_GW.png|200px|link=http://www.yambo-code.org/educational/lectures/Heuristic_GW.pdf]]<br /> |-<br /> |GW and ARPES<br /> |Heuristic GW<br /> |}</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=File:Heuristic_GW.png&diff=3728 2020-01-29T08:14:42Z

<p>Marini: User created page with UploadWizard</p> <hr /> <div>=={{int:filedesc}}==<br /> {{Information<br /> |description={{en|1=Yambo tutorial image}}<br /> |date=2020-01-29<br /> |source={{own}}<br /> |author=[[User:Marini|Marini]]<br /> |permission=<br /> |other versions=<br /> }}<br /> <br /> =={{int:license-header}}==<br /> {{self|cc-by-sa-4.0}}<br /> <br /> This file was uploaded with the UploadWizard extension.<br /> <br /> [[Category:Uploaded with UploadWizard]]</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Lectures&diff=3727 2020-01-29T08:14:01Z

<p>Marini: </p> <hr /> <div>Here you will find a collection of lectures given by members of the Yambo team over the years.&lt;br&gt;<br /> <br /> Click on the image to open the PDF in your browser.<br /> <br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;5&quot;|''' Yambo'''<br /> |-<br /> |[[File:Yambo_Technical_Introduction.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Technical_Introduction.pdf]]<br /> |[[File:Yambo_Philosophy.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Philosophy.pdf]]<br /> |[[File:Yambo_general_intro.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_general_intro.pdf]]<br /> |[[File:Yambo_Handbook.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Handbook.pdf]]<br /> |[[File:Yambo_Parallel_Structure.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Parallel_Structure.pdf]]<br /> |-<br /> |Yambo Technical Introduction<br /> |Yambo Philosophy<br /> |Yambo general intro<br /> |Yambo Handbook<br /> |Yambo Parallel Structure<br /> |}<br /> <br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;3&quot;|''' Practical Lectures'''<br /> |-<br /> |[[File:Linear_Response_in_practice.png|200px|link=http://www.yambo-code.org/educational/lectures/Linear_Response_in_practice.pdf]]<br /> |[[File:GW_in_practice.png|200px|link=http://www.yambo-code.org/educational/lectures/GW_in_practice.pdf]]<br /> |[[File:Excitons_in_practice.png|200px|link=http://www.yambo-code.org/educational/lectures/Excitons_in_practice.pdf]]<br /> |-<br /> |Linear Response in practice<br /> |GW in practice<br /> |Excitons in practice<br /> |}<br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;1&quot;|''' Density Functional Theory'''<br /> |-<br /> |[[File:Density_Functional_Theory.png|200px|link=http://www.yambo-code.org/educational/lectures/Density_Functional_Theory.pdf]]<br /> |-<br /> |Density Functional Theory<br /> |}<br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;3&quot;|''' Linear Response'''<br /> |-<br /> |[[File:Linear_Response.png|200px|link=http://www.yambo-code.org/educational/lectures/Linear_Response.pdf]]<br /> |[[File:EOM_approach_to_the_BSE.png|200px|link=http://www.yambo-code.org/educational/lectures/EOM_approach_to_the_BSE.pdf]]<br /> |[[File:Diagrammatic_approach_to_the_BSE.png|200px|link=http://www.yambo-code.org/educational/lectures/Diagrammatic_approach_to_the_BSE.pdf]]<br /> |[[File:Real_time_approach_to_the_BSE.png|200px|link=http://www.yambo-code.org/educational/lectures/Real_time_approach_to_the_BSE.pdf]]<br /> |-<br /> |Linear Response<br /> |Equation of Motion approach to the Bethe-Salpeter Equation<br /> |Diagrammatic approach to the Bethe-Salpeter Equation<br /> |Real time approach to the Bethe-Salpeter Equation<br /> |}<br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;2&quot;|''' Many Body Perturbation Theory'''<br /> |-<br /> |[[File:Quantum_Mechanics_nutshell_and_Hartree-Fock.png|200px|link=http://www.yambo-code.org/educational/lectures/Quantum_Mechanics_nutshell_and_Hartree-Fock.pdf]]<br /> |[[File:Correlation_and_Diagrams.png|200px|link=http://www.yambo-code.org/educational/lectures/Correlation_and_Diagrams.pdf]]<br /> |-<br /> |Quantum Mechanics nutshell and Hartree-Fock<br /> |Correlation and Diagrams<br /> |}<br /> <br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;4&quot;|''' GW'''<br /> |-<br /> |[[File:A_diagrammatic_approach_to_GW.png|200px|link=http://www.yambo-code.org/educational/lectures/A_diagrammatic_approach_to_GW.pdf]]<br /> |[[File:EOM_approach_to_GW.png|200px|link=http://www.yambo-code.org/educational/lectures/EOM_approach_to_GW.pdf]]<br /> |[[File:GW_and_spin.png|200px|link=http://www.yambo-code.org/educational/lectures/GW_and_spin.pdf]]<br /> |[[File:GW_and_ARPES.png|200px|link=http://www.yambo-code.org/educational/lectures/GW_and_ARPES.pdf]]<br /> |[[File:Heuristic_GW.png|200px|link=http://www.yambo-code.org/educational/lectures/Heuristic_GW.pdf]]<br /> |-<br /> |A diagrammatic approach to GW<br /> |Equation of Motion approach to GW<br /> |GW and spin<br /> |GW and ARPES<br /> |Heuristic GW<br /> |}</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=ICTP2020&diff=3726 2020-01-29T08:13:10Z

<p>Marini: /* Lectures */</p> <hr /> <div>Plan for the ICTP 2020 school tutorials<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> <br /> * VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> * The Yambo Quantum Machine image (.ova file) is already in the /scratch<br /> &gt;cd /scratch<br /> &gt;/scratch$ ls<br /> (...) '''YAMBO_Quantum_Mobile.ova'''<br /> <br /> Now follow exactly the instructions to<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3. <br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> DAY 4. <br /> hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT.tar.gz], 12 MB)<br /> and AlAs for real time simulations ([http://www.yambo-code.org/educational/tutorials/files/AlAs.tar.gz AlAs.tar.gz], 10 MB)<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Monday 27 Jan HANDS-ON 1 ===<br /> '''14:40 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] --&gt;<br /> * [[First steps: walk through from DFT to RPA (standalone)]]<br /> <br /> === Tuesday 28 Jan HANDS-ON 2 ===<br /> <br /> '''14:00 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> '''16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW_parallel_strategies|Parallel GW]]: strategies for running Yambo in parallel<br /> * [[Pushing_convergence_in_parallel|GW convergence]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> Link to old CECAM specific cases: [[GW_parallel_strategies_CECAM]] and [[Pushing_convergence_in_parallel_CECAM]]<br /> <br /> === Wednesday 29 Jan HANDS-ON 3 ===<br /> <br /> '''14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)<br /> <br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> <br /> '''16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations''' Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)<br /> <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> <br /> === Thursday 30 Jan HANDS-ON 4 ===<br /> <br /> '''14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Linear response from real time simulations]]<br /> <br /> '''15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) ''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> === Friday 31 Jan HANDS-ON 5 ===<br /> <br /> '''09:00 - 10:30 Python scripting tools for accelerated GW convergence ''' Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)<br /> <br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> <br /> '''10:30 - 11:30 Python scripting tools for BSE convergence and analysis ''' Fulvio Paleari (CNR-ISM, Italy), Pedro Melo<br /> <br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> === Lectures ===<br /> Click on the image to open the PDF in your browser.<br /> <br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;5&quot;|''' Yambo'''<br /> |-<br /> |[[File:Yambo_Technical_Introduction.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Technical_Introduction.pdf]]<br /> |[[File:Yambo_Philosophy.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Philosophy.pdf]]<br /> |[[File:Yambo_general_intro.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_general_intro.pdf]]<br /> |[[File:Yambo_Handbook.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Handbook.pdf]]<br /> |[[File:Yambo_Parallel_Structure.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Parallel_Structure.pdf]]<br /> |-<br /> |Yambo Technical Introduction<br /> |Yambo Philosophy<br /> |Yambo general intro<br /> |Yambo Handbook<br /> |Yambo Parallel Structure<br /> |}<br /> <br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;3&quot;|''' Linear Response'''<br /> |-<br /> |[[File:Linear_Response.png|200px|link=http://www.yambo-code.org/educational/lectures/Linear_Response.pdf]]<br /> |[[File:Real_time_approach_to_the_BSE.png|200px|link=http://www.yambo-code.org/educational/lectures/Real_time_approach_to_the_BSE.pdf]]<br /> |-<br /> |Linear Response<br /> |Real time approach to the Bethe-Salpeter Equation<br /> |}<br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;2&quot;|''' Many Body Perturbation Theory'''<br /> |-<br /> |[[File:Quantum_Mechanics_nutshell_and_Hartree-Fock.png|200px|link=http://www.yambo-code.org/educational/lectures/Quantum_Mechanics_nutshell_and_Hartree-Fock.pdf]]<br /> |[[File:Correlation_and_Diagrams.png|200px|link=http://www.yambo-code.org/educational/lectures/Correlation_and_Diagrams.pdf]]<br /> |-<br /> |Quantum Mechanics nutshell and Hartree-Fock<br /> |Correlation and Diagrams<br /> |}<br /> <br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;4&quot;|''' GW'''<br /> |-<br /> |[[File:GW_and_ARPES.png|200px|link=http://www.yambo-code.org/educational/lectures/GW_and_ARPES.pdf]]<br /> |-<br /> |GW and ARPES<br /> |}</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=ICTP2020&diff=3725 2020-01-29T08:12:14Z

<p>Marini: </p> <hr /> <div>Plan for the ICTP 2020 school tutorials<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> <br /> * VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> * The Yambo Quantum Machine image (.ova file) is already in the /scratch<br /> &gt;cd /scratch<br /> &gt;/scratch$ ls<br /> (...) '''YAMBO_Quantum_Mobile.ova'''<br /> <br /> Now follow exactly the instructions to<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3. <br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> DAY 4. <br /> hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT.tar.gz], 12 MB)<br /> and AlAs for real time simulations ([http://www.yambo-code.org/educational/tutorials/files/AlAs.tar.gz AlAs.tar.gz], 10 MB)<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Monday 27 Jan HANDS-ON 1 ===<br /> '''14:40 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] --&gt;<br /> * [[First steps: walk through from DFT to RPA (standalone)]]<br /> <br /> === Tuesday 28 Jan HANDS-ON 2 ===<br /> <br /> '''14:00 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> '''16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW_parallel_strategies|Parallel GW]]: strategies for running Yambo in parallel<br /> * [[Pushing_convergence_in_parallel|GW convergence]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> Link to old CECAM specific cases: [[GW_parallel_strategies_CECAM]] and [[Pushing_convergence_in_parallel_CECAM]]<br /> <br /> === Wednesday 29 Jan HANDS-ON 3 ===<br /> <br /> '''14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)<br /> <br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> <br /> '''16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations''' Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)<br /> <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> <br /> === Thursday 30 Jan HANDS-ON 4 ===<br /> <br /> '''14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Linear response from real time simulations]]<br /> <br /> '''15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) ''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> === Friday 31 Jan HANDS-ON 5 ===<br /> <br /> '''09:00 - 10:30 Python scripting tools for accelerated GW convergence ''' Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)<br /> <br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> <br /> '''10:30 - 11:30 Python scripting tools for BSE convergence and analysis ''' Fulvio Paleari (CNR-ISM, Italy), Pedro Melo<br /> <br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> === Lectures ===<br /> Here you will find a collection of lectures given by members of the Yambo team over the years.&lt;br&gt;<br /> <br /> Click on the image to open the PDF in your browser.<br /> <br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;5&quot;|''' Yambo'''<br /> |-<br /> |[[File:Yambo_Technical_Introduction.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Technical_Introduction.pdf]]<br /> |[[File:Yambo_Philosophy.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Philosophy.pdf]]<br /> |[[File:Yambo_general_intro.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_general_intro.pdf]]<br /> |[[File:Yambo_Handbook.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Handbook.pdf]]<br /> |[[File:Yambo_Parallel_Structure.png|200px|link=http://www.yambo-code.org/educational/lectures/Yambo_Parallel_Structure.pdf]]<br /> |-<br /> |Yambo Technical Introduction<br /> |Yambo Philosophy<br /> |Yambo general intro<br /> |Yambo Handbook<br /> |Yambo Parallel Structure<br /> |}<br /> <br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;3&quot;|''' Linear Response'''<br /> |-<br /> |[[File:Linear_Response.png|200px|link=http://www.yambo-code.org/educational/lectures/Linear_Response.pdf]]<br /> |[[File:Real_time_approach_to_the_BSE.png|200px|link=http://www.yambo-code.org/educational/lectures/Real_time_approach_to_the_BSE.pdf]]<br /> |-<br /> |Linear Response<br /> |Real time approach to the Bethe-Salpeter Equation<br /> |}<br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;2&quot;|''' Many Body Perturbation Theory'''<br /> |-<br /> |[[File:Quantum_Mechanics_nutshell_and_Hartree-Fock.png|200px|link=http://www.yambo-code.org/educational/lectures/Quantum_Mechanics_nutshell_and_Hartree-Fock.pdf]]<br /> |[[File:Correlation_and_Diagrams.png|200px|link=http://www.yambo-code.org/educational/lectures/Correlation_and_Diagrams.pdf]]<br /> |-<br /> |Quantum Mechanics nutshell and Hartree-Fock<br /> |Correlation and Diagrams<br /> |}<br /> <br /> {| class=&quot;wikitable&quot; style=&quot;text-align: center;<br /> |colspan=&quot;4&quot;|''' GW'''<br /> |-<br /> |[[File:GW_and_ARPES.png|200px|link=http://www.yambo-code.org/educational/lectures/GW_and_ARPES.pdf]]<br /> |-<br /> |GW and ARPES<br /> |}</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=ICTP2020&diff=3653 2020-01-24T16:49:50Z

<p>Marini: /* Setting up the Yambo Quantum Machine */</p> <hr /> <div>Plan for the ICTP 2020 school tutorials<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> <br /> * VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> * The Yambo Quantum Machine image (.ova file) is already in the /scratch<br /> &gt;cd /scratch<br /> &gt;/scratch$ ls<br /> (...) '''YAMBO_Quantum_Mobile.ova'''<br /> <br /> Now follow exactly the instructions to<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3. <br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> DAY 4. <br /> hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT.tar.gz], 12 MB)<br /> and AlAs for real time simulations ([http://www.yambo-code.org/educational/tutorials/files/AlAs.tar.gz AlAs.tar.gz], 10 MB)<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Monday 27 Jan HANDS-ON 1 ===<br /> '''14:40 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] --&gt;<br /> * [[First steps: walk through from DFT to RPA (standalone)]]<br /> <br /> === Tuesday 28 Jan HANDS-ON 2 ===<br /> <br /> '''14:00 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> '''16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW_parallel_strategies|Parallel GW]]: strategies for running Yambo in parallel<br /> * [[Pushing_convergence_in_parallel|GW convergence]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> Link to old CECAM specific cases: [[GW_parallel_strategies_CECAM]] and [[Pushing_convergence_in_parallel_CECAM]]<br /> <br /> === Wednesday 29 Jan HANDS-ON 3 ===<br /> <br /> '''14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)<br /> <br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> <br /> '''16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations''' Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)<br /> <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> <br /> === Thursday 30 Jan HANDS-ON 4 ===<br /> <br /> '''14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Linear response from real time simulations]]<br /> <br /> '''15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) ''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> === Friday 31 Jan HANDS-ON 5 ===<br /> <br /> '''09:00 - 10:30 Python scripting tools for accelerated GW convergence ''' Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)<br /> <br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> <br /> '''10:30 - 11:30 Python scripting tools for BSE convergence and analysis ''' Fulvio Paleari (CNR-ISM, Italy), Pedro Melo<br /> <br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Yambo_Virtual_Machine&diff=3652 2020-01-24T16:49:08Z

<p>Marini: /* Starting the Virtual Machine */</p> <hr /> <div>== Virtual Box Download and Installation Instructions ==<br /> <br /> VirtualBox is a software to run a ('virtualized') operating system as a client of a host operating system. The host operating system is what you boot your computer into. The client operating system (called a 'virtual machine', or a 'software appliance') has been prepared by us specifically for this School. <br /> <br /> The Yambo Quantum Machine is entirely based on the Quantum Mobile developed by the [https://people.epfl.ch/nicola.marzari/?lang=en EPFL group of Nicola Marzari] and supported by the [http://nccr-marvel.ch/ MARVEL NCCR] and the [http://max-centre.eu/ MaX H2020 Centre of Excellence].<br /> <br /> == Download and Install VirtualBox Software ==<br /> <br /> Go to [https://www.virtualbox.org Virtualbox Home] and click on the big button to download the latest Version, select your host system on the next page and start the download of the package.<br /> <br /> * For Windows users the download provides an `.exe` file that can be started by double-clicking on its icon<br /> * For Mac users the download provides a disk image `.dmg` file that also can be started by double-clicking<br /> * For Linux users more choices are available, depending on distribution. There is also the option to use a repository for Debian-based Linux distributions.<br /> <br /> This should be all. If something goes wrong, try to reboot your host and try to re-install on the freshly booted machine. (In the past, it was often found (at least on MacOSX) that upgrades of VirtualBox do not work when having run VirtualBox clients before.)<br /> <br /> == Download the Yambo Quantum Machine ==<br /> <br /> Download the virtual machine image clicking on the following link<br /> <br /> [[File:yambo_VM.png|link=http://www.yambo-code.org/educational/VirtualMachine/YAMBO_Quantum_Mobile.ova]]<br /> <br /> Note that this image has a large size of 4 GBytes. Don't attempt to download it from a poor wireless connection. Having downloaded the VM Image, it needs to be '''imported''' into VirtualBox.<br /> <br /> == Install the Yambo Quantum Machine ==<br /> <br /> * Start VirtualBox<br /> * Goto Menu Item &quot;File&quot;, then &quot;Import Appliance&quot; (File-&gt;Import Appliance)<br /> * In the topmost field, type in the name of the downloaded Appliance File or search for it via the finder that opens when clicking the button to the right.<br /> <br /> [[File:QM1.png|400px|Screenshot before Import]]<br /> <br /> [[File:QM2.png|400px|Screenshot Image selection]]<br /> <br /> [[File:QM3.png|400px|Screenshot during Import]]<br /> <br /> * Proceed until the virtual machine has been successfully created.<br /> <br /> == Starting the Virtual Machine ==<br /> <br /> After import, the VirtualBox window looks roughly so:<br /> <br /> [[File:QM4.png|400px|irtualBox Window after Import]]<br /> <br /> * Double-Click on the Virtual Machine Icon of the VirtualBox program.<br /> * Within a few seconds, the window of the virtual machine will open and eventually<br /> you will see the graphical window of a running VM, into which you are automatically logged in as user `max`.<br /> <br /> [[File:QM5.png|400px|irtualBox Window after Import]]<br /> <br /> == Updating the Yambo tutorial files ==<br /> <br /> Now that the Yambo VM is running open a terminal window (black icon with '&gt;' on the left) and <br /> <br /> * read the ''RELEASE_NOTES.txt'' that are on your Desktop.<br /> * update the Yambo tutorial files<br /> <br /> &gt;cd YAMBO_TUTORIALS<br /> &gt;git pull<br /> &gt;./setup.pl -install</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=ICTP2020&diff=3651 2020-01-24T16:48:29Z

<p>Marini: </p> <hr /> <div>Plan for the ICTP 2020 school tutorials<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> <br /> * VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> * The Yambo Quantum Machine image (.ova file) is already in the /scratch<br /> &gt;cd /scratch<br /> &gt;/scratch$ ls<br /> amarini kineatic_slip_inversion lost+found '''YAMBO_Quantum_Mobile.ova'''<br /> EXTRA_ROOT kineatic_slip_inversion.tgz root<br /> <br /> Now follow exactly the instructions to<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine|Install the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine|Start the Yambo Quantum Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files|Update and install the Tutorials]]<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3. <br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> DAY 4. <br /> hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT.tar.gz], 12 MB)<br /> and AlAs for real time simulations ([http://www.yambo-code.org/educational/tutorials/files/AlAs.tar.gz AlAs.tar.gz], 10 MB)<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Monday 27 Jan HANDS-ON 1 ===<br /> '''14:40 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] --&gt;<br /> * [[First steps: walk through from DFT to RPA (standalone)]]<br /> <br /> === Tuesday 28 Jan HANDS-ON 2 ===<br /> <br /> '''14:00 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> '''16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW_parallel_strategies|Parallel GW]]: strategies for running Yambo in parallel<br /> * [[Pushing_convergence_in_parallel|GW convergence]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> Link to old CECAM specific cases: [[GW_parallel_strategies_CECAM]] and [[Pushing_convergence_in_parallel_CECAM]]<br /> <br /> === Wednesday 29 Jan HANDS-ON 3 ===<br /> <br /> '''14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)<br /> <br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> <br /> '''16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations''' Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)<br /> <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> <br /> === Thursday 30 Jan HANDS-ON 4 ===<br /> <br /> '''14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Linear response from real time simulations]]<br /> <br /> '''15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) ''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> === Friday 31 Jan HANDS-ON 5 ===<br /> <br /> '''09:00 - 10:30 Python scripting tools for accelerated GW convergence ''' Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)<br /> <br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> <br /> '''10:30 - 11:30 Python scripting tools for BSE convergence and analysis ''' Fulvio Paleari (CNR-ISM, Italy), Pedro Melo<br /> <br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=ICTP2020&diff=3650 2020-01-24T16:47:02Z

<p>Marini: </p> <hr /> <div>Plan for the ICTP 2020 school tutorials<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> <br /> * VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> * The Yambo Quantum Machine image (.ova file) is already in the /scratch<br /> &gt;cd /scratch<br /> &gt;/scratch$ ls<br /> amarini kineatic_slip_inversion lost+found '''YAMBO_Quantum_Mobile.ova'''<br /> EXTRA_ROOT kineatic_slip_inversion.tgz root<br /> <br /> Now follow exactly the instructions and<br /> * [[Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine]]<br /> * [[Yambo_Virtual_Machine#Starting_the_Virtual_Machine]]<br /> * [[Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files]]<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3. <br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> DAY 4. <br /> hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT.tar.gz], 12 MB)<br /> and AlAs for real time simulations ([http://www.yambo-code.org/educational/tutorials/files/AlAs.tar.gz AlAs.tar.gz], 10 MB)<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Monday 27 Jan HANDS-ON 1 ===<br /> '''14:40 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] --&gt;<br /> * [[First steps: walk through from DFT to RPA (standalone)]]<br /> <br /> === Tuesday 28 Jan HANDS-ON 2 ===<br /> <br /> '''14:00 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> '''16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW_parallel_strategies|Parallel GW]]: strategies for running Yambo in parallel<br /> * [[Pushing_convergence_in_parallel|GW convergence]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> Link to old CECAM specific cases: [[GW_parallel_strategies_CECAM]] and [[Pushing_convergence_in_parallel_CECAM]]<br /> <br /> === Wednesday 29 Jan HANDS-ON 3 ===<br /> <br /> '''14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)<br /> <br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> <br /> '''16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations''' Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)<br /> <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> <br /> === Thursday 30 Jan HANDS-ON 4 ===<br /> <br /> '''14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Linear response from real time simulations]]<br /> <br /> '''15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) ''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> === Friday 31 Jan HANDS-ON 5 ===<br /> <br /> '''09:00 - 10:30 Python scripting tools for accelerated GW convergence ''' Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)<br /> <br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> <br /> '''10:30 - 11:30 Python scripting tools for BSE convergence and analysis ''' Fulvio Paleari (CNR-ISM, Italy), Pedro Melo<br /> <br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=ICTP2020&diff=3649 2020-01-24T16:45:41Z

<p>Marini: </p> <hr /> <div>Plan for the ICTP 2020 school tutorials<br /> <br /> === Setting up the Yambo Quantum Machine ===<br /> The tutorials will be run on a dedicated Quantum Machine. This is run by installing it as Virtual Machine with the VirtualBox program.<br /> <br /> * VirtualBox is installed on your PC. To find it open a terminal and <br /> &gt;which virtualbox<br /> /usr/bin/virtualbox<br /> * The Yambo Quantum Machine image (.ova file) is already in the /scratch<br /> &gt;cd /scratch<br /> &gt;/scratch$ ls<br /> amarini kineatic_slip_inversion lost+found '''YAMBO_Quantum_Mobile.ova'''<br /> EXTRA_ROOT kineatic_slip_inversion.tgz root<br /> <br /> Now follow exactly the instructions and<br /> * [Yambo_Virtual_Machine#Install_the_Yambo_Quantum_Machine]<br /> * [Yambo_Virtual_Machine#Starting_the_Virtual_Machine]<br /> * [Yambo_Virtual_Machine#Updating_the_Yambo_tutorial_files]<br /> <br /> &lt;!--<br /> === Tutorial files ===<br /> All tutorials require '''download''' of the following pre-prepared Yambo databases or DFT input files:&lt;br&gt;<br /> DAY 1-2-3. <br /> hBN-3D ([http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz], 237 MB) <br /> and hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz], 8.6 MB)&lt;br&gt;<br /> DAY 3. hBN-2D with higher convergence parameters for parallel tutorials <br /> ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz], 137 MB)&lt;br&gt;<br /> DAY 4. <br /> hBN-2D ([http://www.yambo-code.org/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT.tar.gz], 12 MB)<br /> and AlAs for real time simulations ([http://www.yambo-code.org/educational/tutorials/files/AlAs.tar.gz AlAs.tar.gz], 10 MB)<br /> <br /> After downloading the tar.gz files just unpack them in '''the same folder''':<br /> $ tar -xcvf hBN-2D.tar<br /> $ tar -xcvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN-2D hBN<br /> --&gt;<br /> <br /> === Monday 27 Jan HANDS-ON 1 ===<br /> '''14:40 - 17:00 From the DFT ground state to the complete setup of a Many Body calculation using Yambo''' Davide Sangalli (CNR-ISM, Italy), Pedro Melo (University of Liege, Belgium)<br /> &lt;!-- * [[First steps: a walk through from DFT to optical properties]] --&gt;<br /> * [[First steps: walk through from DFT to RPA (standalone)]]<br /> <br /> === Tuesday 28 Jan HANDS-ON 2 ===<br /> <br /> '''14:00 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to numerical computation: convergence, algorithms, parallel usage)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> <br /> '''16:30 - 18:00 A complete tour through GW simulation in a complex material (from the blackboard to the computer settings: convergence, algorithms, parallel usage) (continued)''' Daniele Varsano (CNR-NANO, Italy), Andrea Ferretti (CNR-NANO, Italy)<br /> <br /> * [[GW_parallel_strategies|Parallel GW]]: strategies for running Yambo in parallel<br /> * [[Pushing_convergence_in_parallel|GW convergence]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> Link to old CECAM specific cases: [[GW_parallel_strategies_CECAM]] and [[Pushing_convergence_in_parallel_CECAM]]<br /> <br /> === Wednesday 29 Jan HANDS-ON 3 ===<br /> <br /> '''14:00 - 16:00 A guided tour through calculations of spectroscopic properties using the BSE approach''' Daniele Varsano (CNR-NANO, Italy), Maurizia Palummo (University of Rome Tor Vergata, Italy)<br /> <br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> <br /> '''16:30 - 18:00 Many-body effects in 2D materials: convergences, exciton characterizations''' Maurizia Palummo (University of Rome Tor Vergata, Italy), Attaccalite Claudio (CNRS, CINAM, Aix-Marseille Univ., France)<br /> <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> <br /> === Thursday 30 Jan HANDS-ON 4 ===<br /> <br /> '''14:00 - 15:00 Real-time approach and Calculation of linear response functions and optical properties''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Linear response from real time simulations]]<br /> <br /> '''15:30 - 18:00 Real time approach and Calculation of non linear properties (second harmonic generation) ''' Claudio Attaccalite (CNRS, CINAM, Aix-Marseille Univ., France), Davide Sangalli (CNR-ISM, Italy)<br /> <br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> === Friday 31 Jan HANDS-ON 5 ===<br /> <br /> '''09:00 - 10:30 Python scripting tools for accelerated GW convergence ''' Fulvio Paleari (CNR-ISM, Italy), Alejandro Molina-Sanchez (IINL, Portugal)<br /> <br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> <br /> '''10:30 - 11:30 Python scripting tools for BSE convergence and analysis ''' Fulvio Paleari (CNR-ISM, Italy), Pedro Melo<br /> <br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Yambo_Virtual_Machine&diff=3648 2020-01-24T16:45:15Z

<p>Marini: </p> <hr /> <div>== Virtual Box Download and Installation Instructions ==<br /> <br /> VirtualBox is a software to run a ('virtualized') operating system as a client of a host operating system. The host operating system is what you boot your computer into. The client operating system (called a 'virtual machine', or a 'software appliance') has been prepared by us specifically for this School. <br /> <br /> The Yambo Quantum Machine is entirely based on the Quantum Mobile developed by the [https://people.epfl.ch/nicola.marzari/?lang=en EPFL group of Nicola Marzari] and supported by the [http://nccr-marvel.ch/ MARVEL NCCR] and the [http://max-centre.eu/ MaX H2020 Centre of Excellence].<br /> <br /> == Download and Install VirtualBox Software ==<br /> <br /> Go to [https://www.virtualbox.org Virtualbox Home] and click on the big button to download the latest Version, select your host system on the next page and start the download of the package.<br /> <br /> * For Windows users the download provides an `.exe` file that can be started by double-clicking on its icon<br /> * For Mac users the download provides a disk image `.dmg` file that also can be started by double-clicking<br /> * For Linux users more choices are available, depending on distribution. There is also the option to use a repository for Debian-based Linux distributions.<br /> <br /> This should be all. If something goes wrong, try to reboot your host and try to re-install on the freshly booted machine. (In the past, it was often found (at least on MacOSX) that upgrades of VirtualBox do not work when having run VirtualBox clients before.)<br /> <br /> == Download the Yambo Quantum Machine ==<br /> <br /> Download the virtual machine image clicking on the following link<br /> <br /> [[File:yambo_VM.png|link=http://www.yambo-code.org/educational/VirtualMachine/YAMBO_Quantum_Mobile.ova]]<br /> <br /> Note that this image has a large size of 4 GBytes. Don't attempt to download it from a poor wireless connection. Having downloaded the VM Image, it needs to be '''imported''' into VirtualBox.<br /> <br /> == Install the Yambo Quantum Machine ==<br /> <br /> * Start VirtualBox<br /> * Goto Menu Item &quot;File&quot;, then &quot;Import Appliance&quot; (File-&gt;Import Appliance)<br /> * In the topmost field, type in the name of the downloaded Appliance File or search for it via the finder that opens when clicking the button to the right.<br /> <br /> [[File:QM1.png|400px|Screenshot before Import]]<br /> <br /> [[File:QM2.png|400px|Screenshot Image selection]]<br /> <br /> [[File:QM3.png|400px|Screenshot during Import]]<br /> <br /> * Proceed until the virtual machine has been successfully created.<br /> <br /> == Starting the Virtual Machine ==<br /> <br /> After import, the VirtualBox window looks roughly so:<br /> <br /> [[File:QM4.png|400px|irtualBox Window after Import]]<br /> <br /> * Double-Click on the Virtual Machine Icon of the VirtualBox program.<br /> * Within a few seconds, the window of the virtual machine will open and eventually<br /> you will see the graphical window of a running VM, into which you are automatically logged in as user `max`.<br /> <br /> [[File:QM5.png|400px|irtualBox Window after Import]]<br /> <br /> * Open a terminal window (black icon with '&gt;' on the left) and read the ''RELEASE_NOTES.txt''.<br /> <br /> == Updating the Yambo tutorial files ==<br /> <br /> Now that the Yambo VM is running open a terminal window (black icon with '&gt;' on the left) and <br /> <br /> * read the ''RELEASE_NOTES.txt'' that are on your Desktop.<br /> * update the Yambo tutorial files<br /> <br /> &gt;cd YAMBO_TUTORIALS<br /> &gt;git pull<br /> &gt;./setup.pl -install</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Yambo_Virtual_Machine&diff=3647 2020-01-24T16:33:48Z

<p>Marini: </p> <hr /> <div>== Virtual Box Download and Installation Instructions ==<br /> <br /> VirtualBox is a software to run a ('virtualized') operating system as a client of a host operating system. The host operating system is what you boot your computer into. The client operating system (called a 'virtual machine', or a 'software appliance') has been prepared by us specifically for this School. <br /> <br /> The Yambo Quantum Machine is entirely based on the Quantum Mobile developed by the [https://people.epfl.ch/nicola.marzari/?lang=en EPFL group of Nicola Marzari] and supported by the [http://nccr-marvel.ch/ MARVEL NCCR] and the [http://max-centre.eu/ MaX H2020 Centre of Excellence].<br /> <br /> == Download and Install VirtualBox Software ==<br /> <br /> Go to [https://www.virtualbox.org Virtualbox Home] and click on the big button to download the latest Version, select your host system on the next page and start the download of the package.<br /> <br /> * For Windows users the download provides an `.exe` file that can be started by double-clicking on its icon<br /> * For Mac users the download provides a disk image `.dmg` file that also can be started by double-clicking<br /> * For Linux users more choices are available, depending on distribution. There is also the option to use a repository for Debian-based Linux distributions.<br /> <br /> This should be all. If something goes wrong, try to reboot your host and try to re-install on the freshly booted machine. (In the past, it was often found (at least on MacOSX) that upgrades of VirtualBox do not work when having run VirtualBox clients before.)<br /> <br /> == Download and Install the Yambo Quantum Machine ==<br /> <br /> Download the virtual machine image clicking on the following link<br /> <br /> [[File:yambo_VM.png|link=http://www.yambo-code.org/educational/VirtualMachine/YAMBO_Quantum_Mobile.ova]]<br /> <br /> Note that this image has a large size of 4 GBytes. Don't attempt to download it from a poor wireless connection. Having downloaded the VM Image, it needs to be '''imported''' into VirtualBox.<br /> <br /> * Start VirtualBox<br /> * Goto Menu Item &quot;File&quot;, then &quot;Import Appliance&quot; (File-&gt;Import Appliance)<br /> * In the topmost field, type in the name of the downloaded Appliance File or search for it via the finder that opens when clicking the button to the right.<br /> <br /> [[File:QM1.png|400px|Screenshot before Import]]<br /> <br /> [[File:QM2.png|400px|Screenshot Image selection]]<br /> <br /> [[File:QM3.png|400px|Screenshot during Import]]<br /> <br /> * Proceed until the virtual machine has been successfully created.<br /> <br /> == Starting the Virtual Machine ==<br /> <br /> After import, the VirtualBox window looks roughly so:<br /> <br /> [[File:QM4.png|400px|irtualBox Window after Import]]<br /> <br /> * Double-Click on the Virtual Machine Icon of the VirtualBox program.<br /> * Within a few seconds, the window of the virtual machine will open and eventually<br /> you will see the graphical window of a running VM, into which you are automatically logged in as user `max`.<br /> <br /> [[File:QM5.png|400px|irtualBox Window after Import]]<br /> <br /> * Open a terminal window (black icon with '&gt;' on the left) and read the ''RELEASE_NOTES.txt''.<br /> <br /> == Updating the Yambo tutorial files ==<br /> <br /> Now that the Yambo VM is running open a terminal window (black icon with '&gt;' on the left) and <br /> <br /> * read the ''RELEASE_NOTES.txt'' that are on your Desktop.<br /> * update the Yambo tutorial files<br /> <br /> &gt;cd YAMBO_TUTORIALS<br /> &gt;git pull<br /> &gt;./setup.pl -install</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Educational&diff=3620 2020-01-23T14:53:09Z

<p>Marini: </p> <hr /> <div>== Clone ==<br /> % git clone git@github.com:yambo-code/educational.git<br /> % cd educationl/tutorials<br /> % git clone git@github.com:yambo-code/tutorials.git ./<br /> <br /> == Download all SAVEs ==<br /> % ./educational.pl -download -tutorial all<br /> <br /> == Add a new tutorial ==<br /> %pwd<br /> /home/marini/Yambo/sources/git/educational<br /> %cd tutorials<br /> %mkdir TEST<br /> %cd TEST/<br /> %mkdir SAVE<br /> %mkdir REFERENCE<br /> %cp [WHEREVER]ns* SAVE/<br /> %cp [[WHEREVER]r-* REFERENCE<br /> %ls -R<br /> .:<br /> REFERENCE SAVE<br /> ./REFERENCE:<br /> r_pippo<br /> ./SAVE:<br /> ns.db1 ns.wf<br /> <br /> Now that all files are there type<br /> <br /> %touch SAVE/.empty<br /> %git add SAVE/.empty REFERENCE<br /> <br /> Good. Now go up twice of TEST<br /> <br /> %pwd<br /> /home/marini/Yambo/sources/git/educational/<br /> <br /> and do<br /> <br /> %./educational.pl -up -tutorial TEST<br /> <br /> and the game is done.<br /> <br /> == Commit the new tutorial ==<br /> Do not forget to commit the tutorial<br /> %git commit -a<br /> %git push<br /> <br /> and the game is done.</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Educational&diff=3618 2020-01-23T14:38:04Z

<p>Marini: </p> <hr /> <div>== Clone ==<br /> % git clone git@github.com:yambo-code/educational.git<br /> % cd educationl/tutorials<br /> % git clone git@github.com:yambo-code/tutorials.git ./<br /> <br /> == Download all SAVEs ==<br /> % ./educational.pl -download -tutorial all<br /> <br /> == Add a new tutorial ==<br /> %pwd<br /> /home/marini/Yambo/sources/git/educational<br /> %cd tutorials<br /> %mkdir TEST<br /> %cd TEST/<br /> %mkdir SAVE<br /> %mkdir REFERENCE<br /> %cp [WHEREVER]ns* SAVE/<br /> %cp [[WHEREVER]r-* REFERENCE<br /> %ls -R<br /> .:<br /> REFERENCE SAVE<br /> ./REFERENCE:<br /> r_pippo<br /> ./SAVE:<br /> ns.db1 ns.wf<br /> <br /> Now that all files are there type<br /> <br /> %touch SAVE/.empty<br /> %git add SAVE/.empty REFERENCE<br /> <br /> Good. Now go up twice of TEST<br /> <br /> %pwd<br /> /home/marini/Yambo/sources/git/educational/<br /> <br /> and do<br /> <br /> %./educational.pl -up -tutorial TEST<br /> <br /> and the game is done.</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Yambo_Virtual_Machine&diff=3599 2020-01-23T12:09:21Z

<p>Marini: </p> <hr /> <div>== Virtual Box Download and Installation Instructions ==<br /> <br /> VirtualBox is a software to run a ('virtualized') operating system as a client of a host operating system. The host operating system is what you boot your computer into. The client operating system (called a 'virtual machine', or a 'software appliance') has been prepared by us specifically for this School. <br /> <br /> The Yambo Virtual Machine is entirely based on the Quantum Mobile developed by the [https://people.epfl.ch/nicola.marzari/?lang=en EPFL group of Nicola Marzari] and supported by the [http://nccr-marvel.ch/ MARVEL NCCR] and the [http://max-centre.eu/ MaX H2020 Centre of Excellence].<br /> <br /> == Download and Install VirtualBox Software ==<br /> <br /> Go to [https://www.virtualbox.org Virtualbox Home] and click on the big button to download the latest Version, select your host system on the next page and start the download of the package.<br /> <br /> * For Windows users the download provides an `.exe` file that can be started by double-clicking on its icon<br /> * For Mac users the download provides a disk image `.dmg` file that also can be started by double-clicking<br /> * For Linux users more choices are available, depending on distribution. There is also the option to use a repository for Debian-based Linux distributions.<br /> <br /> This should be all. If something goes wrong, try to reboot your host and try to re-install on the freshly booted machine. (In the past, it was often found (at least on MacOSX) that upgrades of VirtualBox do not work when having run VirtualBox clients before.)<br /> <br /> == Download and Install the Virtual Machine ==<br /> <br /> Download the virtual machine image clicking on the following link<br /> <br /> [[File:yambo_VM.png|link=http://www.yambo-code.org/educational/VirtualMachine/YAMBO_Quantum_Mobile.ova]]<br /> <br /> Note that this image has a large size of 4 GBytes. Don't attempt to download it from a poor wireless connection. Having downloaded the VM Image, it needs to be '''imported''' into VirtualBox.<br /> <br /> * Start VirtualBox<br /> * Goto Menu Item &quot;File&quot;, then &quot;Import Appliance&quot; (File-&gt;Import Appliance)<br /> * In the topmost field, type in the name of the downloaded Appliance File or search for it via the finder that opens when clicking the button to the right.<br /> <br /> [[File:QM1.png|400px|Screenshot before Import]]<br /> <br /> [[File:QM2.png|400px|Screenshot Image selection]]<br /> <br /> [[File:QM3.png|400px|Screenshot during Import]]<br /> <br /> * Proceed until the virtual machine has been successfully created.<br /> <br /> == Starting the Virtual Machine ==<br /> <br /> After import, the VirtualBox window looks roughly so:<br /> <br /> [[File:QM4.png|400px|irtualBox Window after Import]]<br /> <br /> * Double-Click on the Virtual Machine Icon of the VirtualBox program.<br /> * Within a few seconds, the window of the virtual machine will open and eventually<br /> you will see the graphical window of a running VM, into which you are automatically logged in as user `max`.<br /> <br /> [[File:QM5.png|400px|irtualBox Window after Import]]<br /> <br /> * Open a terminal window (black icon with '&gt;' on the left) and read the ''RELEASE_NOTES.txt''.<br /> <br /> == Updating the Yambo tutorial files ==<br /> <br /> Now that the Yambo VM is running open a terminal window (black icon with '&gt;' on the left) and <br /> <br /> * read the ''RELEASE_NOTES.txt'' that are on your Desktop.<br /> * update the Yambo tutorial files<br /> <br /> &gt;cd YAMBO_TUTORIALS<br /> &gt;git pull<br /> &gt;./setup.pl -install</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Yambo_Virtual_Machine&diff=3598 2020-01-23T12:03:16Z

<p>Marini: /* Updating the Yambo tutorial files */</p> <hr /> <div>== Virtual Box Download and Installation Instructions ==<br /> <br /> VirtualBox is a software to run a ('virtualized') operating system as a client of a host operating system. The host operating system is what you boot your computer into. The client operating system (called a 'virtual machine', or a 'software appliance') has been prepared by us specifically for this School. <br /> <br /> == Download and Install VirtualBox Software ==<br /> <br /> Go to [https://www.virtualbox.org Virtualbox Home] and click on the big button to download the latest Version, select your host system on the next page and start the download of the package.<br /> <br /> * For Windows users the download provides an `.exe` file that can be started by double-clicking on its icon<br /> * For Mac users the download provides a disk image `.dmg` file that also can be started by double-clicking<br /> * For Linux users more choices are available, depending on distribution. There is also the option to use a repository for Debian-based Linux distributions.<br /> <br /> This should be all. If something goes wrong, try to reboot your host and try to re-install on the freshly booted machine. (In the past, it was often found (at least on MacOSX) that upgrades of VirtualBox do not work when having run VirtualBox clients before.)<br /> <br /> == Download and Install the Virtual Machine ==<br /> <br /> Download the virtual machine image clicking on the following link<br /> <br /> [[File:yambo_VM.png|link=http://www.yambo-code.org/educational/VirtualMachine/YAMBO_Quantum_Mobile.ova]]<br /> <br /> Note that this image has a large size of 4 GBytes. Don't attempt to download it from a poor wireless connection. Having downloaded the VM Image, it needs to be '''imported''' into VirtualBox.<br /> <br /> * Start VirtualBox<br /> * Goto Menu Item &quot;File&quot;, then &quot;Import Appliance&quot; (File-&gt;Import Appliance)<br /> * In the topmost field, type in the name of the downloaded Appliance File or search for it via the finder that opens when clicking the button to the right.<br /> <br /> [[File:QM1.png|400px|Screenshot before Import]]<br /> <br /> [[File:QM2.png|400px|Screenshot Image selection]]<br /> <br /> [[File:QM3.png|400px|Screenshot during Import]]<br /> <br /> * Proceed until the virtual machine has been successfully created.<br /> <br /> == Starting the Virtual Machine ==<br /> <br /> After import, the VirtualBox window looks roughly so:<br /> <br /> [[File:QM4.png|400px|irtualBox Window after Import]]<br /> <br /> * Double-Click on the Virtual Machine Icon of the VirtualBox program.<br /> * Within a few seconds, the window of the virtual machine will open and eventually<br /> you will see the graphical window of a running VM, into which you are automatically logged in as user `max`.<br /> <br /> [[File:QM5.png|400px|irtualBox Window after Import]]<br /> <br /> * Open a terminal window (black icon with '&gt;' on the left) and read the ''RELEASE_NOTES.txt''.<br /> <br /> == Updating the Yambo tutorial files ==<br /> <br /> Now that the Yambo VM is running open a terminal window (black icon with '&gt;' on the left) and <br /> <br /> * read the ''RELEASE_NOTES.txt'' that are on your Desktop.<br /> * update the Yambo tutorial files<br /> <br /> &gt;cd YAMBO_TUTORIALS<br /> &gt;git pull<br /> &gt;./setup.pl -install</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Yambo_Virtual_Machine&diff=3597 2020-01-23T12:02:04Z

<p>Marini: </p> <hr /> <div>== Virtual Box Download and Installation Instructions ==<br /> <br /> VirtualBox is a software to run a ('virtualized') operating system as a client of a host operating system. The host operating system is what you boot your computer into. The client operating system (called a 'virtual machine', or a 'software appliance') has been prepared by us specifically for this School. <br /> <br /> == Download and Install VirtualBox Software ==<br /> <br /> Go to [https://www.virtualbox.org Virtualbox Home] and click on the big button to download the latest Version, select your host system on the next page and start the download of the package.<br /> <br /> * For Windows users the download provides an `.exe` file that can be started by double-clicking on its icon<br /> * For Mac users the download provides a disk image `.dmg` file that also can be started by double-clicking<br /> * For Linux users more choices are available, depending on distribution. There is also the option to use a repository for Debian-based Linux distributions.<br /> <br /> This should be all. If something goes wrong, try to reboot your host and try to re-install on the freshly booted machine. (In the past, it was often found (at least on MacOSX) that upgrades of VirtualBox do not work when having run VirtualBox clients before.)<br /> <br /> == Download and Install the Virtual Machine ==<br /> <br /> Download the virtual machine image clicking on the following link<br /> <br /> [[File:yambo_VM.png|link=http://www.yambo-code.org/educational/VirtualMachine/YAMBO_Quantum_Mobile.ova]]<br /> <br /> Note that this image has a large size of 4 GBytes. Don't attempt to download it from a poor wireless connection. Having downloaded the VM Image, it needs to be '''imported''' into VirtualBox.<br /> <br /> * Start VirtualBox<br /> * Goto Menu Item &quot;File&quot;, then &quot;Import Appliance&quot; (File-&gt;Import Appliance)<br /> * In the topmost field, type in the name of the downloaded Appliance File or search for it via the finder that opens when clicking the button to the right.<br /> <br /> [[File:QM1.png|400px|Screenshot before Import]]<br /> <br /> [[File:QM2.png|400px|Screenshot Image selection]]<br /> <br /> [[File:QM3.png|400px|Screenshot during Import]]<br /> <br /> * Proceed until the virtual machine has been successfully created.<br /> <br /> == Starting the Virtual Machine ==<br /> <br /> After import, the VirtualBox window looks roughly so:<br /> <br /> [[File:QM4.png|400px|irtualBox Window after Import]]<br /> <br /> * Double-Click on the Virtual Machine Icon of the VirtualBox program.<br /> * Within a few seconds, the window of the virtual machine will open and eventually<br /> you will see the graphical window of a running VM, into which you are automatically logged in as user `max`.<br /> <br /> [[File:QM5.png|400px|irtualBox Window after Import]]<br /> <br /> * Open a terminal window (black icon with '&gt;' on the left) and read the ''RELEASE_NOTES.txt''.<br /> <br /> == Updating the Yambo tutorial files ==<br /> <br /> Now that the Yambo VM is running open a terminal window (black icon with '&gt;' on the left) and <br /> <br /> * read the ''RELEASE_NOTES.txt''.<br /> * enter the YAMBO_TUTORIALS folder and update the files by typing<br /> <br /> &gt;git pull<br /> &gt;./setup.pl -install</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=File:Real_time_approach_to_the_BSE.png&diff=3550 2020-01-22T15:57:56Z

<p>Marini: Marini uploaded a new version of File:Real time approach to the BSE.png</p> <hr /> <div>=={{int:filedesc}}==<br /> {{Information<br /> |description={{en|1=Yambo tutorial image}}<br /> |date=2020-01-21<br /> |source={{own}}<br /> |author=[[User:Marini|Marini]]<br /> |permission=<br /> |other versions=<br /> }}<br /> <br /> =={{int:license-header}}==<br /> {{self|cc-by-sa-4.0}}<br /> <br /> This file was uploaded with the UploadWizard extension.<br /> <br /> [[Category:Uploaded with UploadWizard]]</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Tutorials&diff=3541 2020-01-22T13:04:23Z

<p>Marini: </p> <hr /> <div>&lt;!-- '''ICTP students should start [[ICTP2020|HERE]]''' --&gt;<br /> <br /> If you are starting out with Yambo, or even an experienced user, we recommend that you complete the following tutorials before trying to use Yambo for your system.<br /> <br /> The tutorials are meant to give some introductory background to the key concepts behind Yambo. Practical topics such as convergence are also discussed. <br /> Nonetheless, users are invited to first read and study the [[lectures|background material]] in order to get familiar with the fundamental physical quantities.<br /> <br /> Two kinds of tutorials are provided: '''stand-alone''' and '''modular'''.<br /> <br /> == Tutorial files ==<br /> <br /> The tutorial CORE databases can be downloaded one by one via the link provided below or by using the yambo GIT tutorial repository (advanced users only).<br /> <br /> === Tutorial Repository (advanced users) ===<br /> The [https://github.com/yambo-code/tutorials tutorials repository] contains the most updated tutorials CORE databases. To use it<br /> $ git clone https://github.com/yambo-code/tutorials.git YAMBO_TUTORIALS<br /> $ cd YAMBO_TUTORIALS<br /> $ ./setup.pl -install<br /> <br /> === Direct Download (all users) ===<br /> The tutorials can be also downloaded together with the DFT input files. After downloading the tar.gz files just unpack them in '''the YAMBO_TUTORIALS''' folder. For example<br /> $ mkdir YAMBO_TUTORIALS<br /> $ mv hBN.tar.gz YAMBO_TUTORIALS<br /> $ cd YAMBO_TUTORIALS<br /> $ tar -xvfz hBN.tar.gz<br /> $ ls YAMBO_TUTORIALS<br /> hBN<br /> <br /> ====Files needed for modular tutorials====<br /> All of the following should be downloaded prior to following the modular tutorials:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz]<br /> <br /> ====Files needed for stand-alone tutorials====<br /> At the start of each tutorial you will be told which specific file needs to be downloaded:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Silicon.tar.gz Silicon.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/LiF.tar.gz LiF.tar.gz]<br /> &lt;!--<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_surface.tar.gz Si_surface.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_wire.tar.gz Si_wire.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/H2.tar.gz H2.tar.gz]<br /> --&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Aluminum.tar.gz Aluminum.tar.gz]<br /> &lt;!--[http://www.yambo-code.org/educational/tutorials/files/GaSb.tar.gz GaSb.tar.gz]--&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Hydrogen_Chain.tar.gz Hydrogen_Chain.tar.gz]<br /> <br /> == &lt;span id=&quot;Stand-alone overview&quot;&gt;&lt;/span&gt;Stand-alone tutorials ==<br /> <br /> These tutorials are self-contained and cover a variety of mixed topics, both physical and methodological. They are designed to be followed from start to finish in one page and do not require previous knowledge of yambo. Each tutorial requires download of a specific core database, and typically they cover a specific physical system (like bulk GaSb or a hydrogen chain). Ground state input files and pseudopotentials are provided. Output files are also provided for reference.<br /> <br /> These tutorials can be accessed directly from this page of from the side bar. They include different kind of subjects:<br /> <br /> === Basic ===<br /> * [[LiF|Linear Response in 3D. Excitons at work]]<br /> &lt;!--<br /> * [[Si_Surface|Linear Response in 2D]]<br /> * [[Si_wire|Linear Response in 1D]]<br /> * [[H2|Linear Response in 0D]]<br /> --&gt;<br /> * [[Silicon|GW convergence]]<br /> <br /> === Advanced ===<br /> * [[Hydrogen chain|TDDFT Failure and long range correlations]]<br /> * [[Real_Axis_and_Lifetimes|Real Axis and Lifetimes]]<br /> * [[Linear response from real time simulations]]<br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> &lt;!--<br /> * [[Electron_Phonon|Electron-Phonon]]<br /> * [[SOC|Spin-Orbit Coupling MBPT]]<br /> * [[Kerr|Kerr]]<br /> * [[Real_Time|Real-Time]]<br /> --&gt;<br /> <br /> &lt;!-- For each TUTORIAL (Solid_LiF, Solid_Al, ...) , therefore, you can download the ground state files (zip archive named TUTORIAL_ground_state.zip) and generate the Yambo databases from your own by running abinit/PWscf and a2y/p2y. In this case the Yambo input and reference files are contained in the zip file (TUTORIAL_reference_files.zip). Alternatively, if (and only if) you have compiled yambo with the NetCDF support you can directly download the zip files containing the Yambo core databases (TUTORIAL_NETCDF_databases_and_reference_files.zip). These are generated using the NetCDF interface in order to be readable in any platform.<br /> After you have downloaded the tutorial zip files and unziped them you should have now a tutorial tree:<br /> localhost:&gt; ls <br /> YAMBO_TUTORIALS/<br /> localhost:&gt; ls YAMBO_TUTORIALS/<br /> COPYING Fantastic_Dimensions/ Hydrogen_Chain/ README Solid_LiF/ Solid_Al/ SiH4/ ...<br /> In each folder you will find an Abinit or Pwscf subfolder in case you have downloaded the ground state zip files and the YAMBO subfolder. The tutorials start by entering the YAMBO subfolder and followinf the informations provided in the tutorial documentation. --&gt;<br /> <br /> == &lt;span id=&quot;Modular overview&quot;&gt;&lt;/span&gt;Modular tutorials ==<br /> These tutorials are designed to provide a deeper understanding of specific yambo tasks and runlevels. They are designed to avoid repetition of common procedures and physical concepts. As such, they make use of the same physical systems: bulk hexagonal boron nitride ''hBN'' and a hBN sheet ''hBN-2D''.<br /> Files for both systems must be downloaded, and make sure to extract the tarballs '''in the same place.'''<br /> <br /> '''Download:'''<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz]<br /> <br /> ====Introduction====<br /> * [[First steps: a walk through from DFT to optical properties]]<br /> ====Quasiparticles in the GW approximation====<br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> ====Using Yambo in Parallel====<br /> This modules contains very general discussions of the parallel environment of Yambo. Still the actual run of the code is specific to the CECAM cluster. If you want to run these modules just replace the parallel queue instructions with simple MPI commands.<br /> <br /> * [[GW_parallel_strategies|Parallel GW (CECAM specific)]]: strategies for running Yambo in parallel<br /> [[GW_parallel_strategies_CECAM]]<br /> * [[Pushing_convergence_in_parallel|GW convergence (CECAM specific)]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> ====Excitons and the Bethe-Salpeter Equation====<br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> &lt;!--* [[Two particle excitations]] (try to bypass this page) : Learn how to set up and run calculations to obtain and analyze an optical absorption spectrum of bulk and low dimension materials by using the Bethe-Salpeter equation--&gt;<br /> <br /> ====Yambo-python driver====<br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> &lt;!--<br /> ====Real-time simulations====<br /> * [[Breaking of symmetries]]<br /> * [[Independent-Particle Approximation Dynamics. Delta Pulse]]<br /> * [[Post-processing. Optical Response]]<br /> --&gt;<br /> <br /> &lt;!-- [[Instructions for CECAM students]] --&gt;<br /> <br /> === Modules ===<br /> Alternatively, users can learn more about a specific runlevel or task by looking at the individual '''[[Modules|documentation modules]]'''. These provide a focus on the input parameters, run time behaviour, and underlying physics. Although they can be followed separately, non-experts are urged to follow them as part of the more structured tutorials given above.</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Tutorials&diff=3535 2020-01-22T10:58:54Z

<p>Marini: </p> <hr /> <div>&lt;!-- '''ICTP students should start [[ICTP2020|HERE]]''' --&gt;<br /> <br /> If you are starting out with Yambo, or even an experienced user, we recommend that you complete the following tutorials before trying to use Yambo for your system.<br /> <br /> The tutorials are meant to give some introductory background to the key concepts behind Yambo. Practical topics such as convergence are also discussed. <br /> Nonetheless, users are invited to first read and study the [[lectures|background material]] in order to get familiar with the fundamental physical quantities.<br /> <br /> Two kinds of tutorials are provided: '''stand-alone''' and '''modular'''.<br /> <br /> The tutorial CORE databases can be downloaded one by one via the link provided below or by using the yambo GIT tutorial repository.<br /> <br /> == Tutorial Repository ==<br /> This repository contains the updated tutorials CORE databases. To use it<br /> $ git clone https://github.com/yambo-code/tutorials.git YAMBO_TUTORIALS<br /> $ cd YAMBO_TUTORIALS<br /> $ ./setup.pl -install<br /> <br /> == Tutorial files ==<br /> All tutorials require '''download''' of pre-prepared Yambo databases or DFT input files. After downloading the tar.gz files just unpack them in '''the YAMBO_TUTORIALS''' folder. For example<br /> $ mkdir YAMBO_TUTORIALS<br /> $ mv hBN.tar.gz YAMBO_TUTORIALS<br /> $ cd YAMBO_TUTORIALS<br /> $ gunzip hBN.tar.gz<br /> $ tar -xvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN<br /> <br /> ====Files needed for modular tutorials====<br /> All of the following should be downloaded prior to following the modular tutorials:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz]<br /> <br /> ====Files needed for stand-alone tutorials====<br /> At the start of each tutorial you will be told which specific file needs to be downloaded:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Silicon.tar.gz Silicon.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/LiF.tar.gz LiF.tar.gz]<br /> &lt;!--<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_surface.tar.gz Si_surface.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_wire.tar.gz Si_wire.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/H2.tar.gz H2.tar.gz]<br /> --&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Aluminum.tar.gz Aluminum.tar.gz]<br /> &lt;!--[http://www.yambo-code.org/educational/tutorials/files/GaSb.tar.gz GaSb.tar.gz]--&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Hydrogen_Chain.tar.gz Hydrogen_Chain.tar.gz]<br /> <br /> == &lt;span id=&quot;Stand-alone overview&quot;&gt;&lt;/span&gt;Stand-alone tutorials ==<br /> <br /> These tutorials are self-contained and cover a variety of mixed topics, both physical and methodological. They are designed to be followed from start to finish in one page and do not require previous knowledge of yambo. Each tutorial requires download of a specific core database, and typically they cover a specific physical system (like bulk GaSb or a hydrogen chain). Ground state input files and pseudopotentials are provided. Output files are also provided for reference.<br /> <br /> These tutorials can be accessed directly from this page of from the side bar. They include different kind of subjects:<br /> <br /> === Basic ===<br /> * [[LiF|Linear Response in 3D. Excitons at work]]<br /> &lt;!--<br /> * [[Si_Surface|Linear Response in 2D]]<br /> * [[Si_wire|Linear Response in 1D]]<br /> * [[H2|Linear Response in 0D]]<br /> --&gt;<br /> * [[Silicon|GW convergence]]<br /> <br /> === Advanced ===<br /> * [[Hydrogen chain|TDDFT Failure and long range correlations]]<br /> * [[Real_Axis_and_Lifetimes|Real Axis and Lifetimes]]<br /> * [[Linear response from real time simulations]]<br /> * [[Real time approach to non-linear response]]<br /> * [[Correlation effects in the non-linear response]]<br /> <br /> &lt;!--<br /> * [[Electron_Phonon|Electron-Phonon]]<br /> * [[SOC|Spin-Orbit Coupling MBPT]]<br /> * [[Kerr|Kerr]]<br /> * [[Real_Time|Real-Time]]<br /> --&gt;<br /> <br /> &lt;!-- For each TUTORIAL (Solid_LiF, Solid_Al, ...) , therefore, you can download the ground state files (zip archive named TUTORIAL_ground_state.zip) and generate the Yambo databases from your own by running abinit/PWscf and a2y/p2y. In this case the Yambo input and reference files are contained in the zip file (TUTORIAL_reference_files.zip). Alternatively, if (and only if) you have compiled yambo with the NetCDF support you can directly download the zip files containing the Yambo core databases (TUTORIAL_NETCDF_databases_and_reference_files.zip). These are generated using the NetCDF interface in order to be readable in any platform.<br /> After you have downloaded the tutorial zip files and unziped them you should have now a tutorial tree:<br /> localhost:&gt; ls <br /> YAMBO_TUTORIALS/<br /> localhost:&gt; ls YAMBO_TUTORIALS/<br /> COPYING Fantastic_Dimensions/ Hydrogen_Chain/ README Solid_LiF/ Solid_Al/ SiH4/ ...<br /> In each folder you will find an Abinit or Pwscf subfolder in case you have downloaded the ground state zip files and the YAMBO subfolder. The tutorials start by entering the YAMBO subfolder and followinf the informations provided in the tutorial documentation. --&gt;<br /> <br /> == &lt;span id=&quot;Modular overview&quot;&gt;&lt;/span&gt;Modular tutorials ==<br /> These tutorials are designed to provide a deeper understanding of specific yambo tasks and runlevels. They are designed to avoid repetition of common procedures and physical concepts. As such, they make use of the same physical systems: bulk hexagonal boron nitride ''hBN'' and a hBN sheet ''hBN-2D''.<br /> Files for both systems must be downloaded, and make sure to extract the tarballs '''in the same place.'''<br /> <br /> '''Download:'''<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz]<br /> <br /> ====Introduction====<br /> * [[First steps: a walk through from DFT to optical properties]]<br /> ====Quasiparticles in the GW approximation====<br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> ====Using Yambo in Parallel====<br /> This modules contains very general discussions of the parallel environment of Yambo. Still the actual run of the code is specific to the CECAM cluster. If you want to run these modules just replace the parallel queue instructions with simple MPI commands.<br /> <br /> * [[GW_parallel_strategies|Parallel GW (CECAM specific)]]: strategies for running Yambo in parallel<br /> [[GW_parallel_strategies_CECAM]]<br /> * [[Pushing_convergence_in_parallel|GW convergence (CECAM specific)]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> ====Excitons and the Bethe-Salpeter Equation====<br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> &lt;!--* [[Two particle excitations]] (try to bypass this page) : Learn how to set up and run calculations to obtain and analyze an optical absorption spectrum of bulk and low dimension materials by using the Bethe-Salpeter equation--&gt;<br /> <br /> ====Yambo-python driver====<br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> &lt;!--<br /> ====Real-time simulations====<br /> * [[Breaking of symmetries]]<br /> * [[Independent-Particle Approximation Dynamics. Delta Pulse]]<br /> * [[Post-processing. Optical Response]]<br /> --&gt;<br /> <br /> &lt;!-- [[Instructions for CECAM students]] --&gt;<br /> <br /> === Modules ===<br /> Alternatively, users can learn more about a specific runlevel or task by looking at the individual '''[[Modules|documentation modules]]'''. These provide a focus on the input parameters, run time behaviour, and underlying physics. Although they can be followed separately, non-experts are urged to follow them as part of the more structured tutorials given above.</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Educational&diff=3532 2020-01-22T10:15:41Z

<p>Marini: Created page with &quot;== Clone == %git clone git@github.com:yambo-code/educational.git %cd educationl/tutorials %git clone git@github.com:yambo-code/tutorials.git ./ == Download all SAVEs == %...&quot;</p> <hr /> <div>== Clone ==<br /> %git clone git@github.com:yambo-code/educational.git<br /> %cd educationl/tutorials<br /> %git clone git@github.com:yambo-code/tutorials.git ./<br /> <br /> == Download all SAVEs ==<br /> %./educational.pl -download -tutorial all<br /> <br /> == Add a new tutorial ==<br /> %cd tutorials<br /> %mkdir TEST<br /> <br /> At this point fill the TEST folder with the SAVE, inputs, outputs... Add to the repo the text files and commit.<br /> <br /> To upload the TEST just go up of tutorials and type<br /> <br /> %./educational.pl -t TEST -up<br /> <br /> and the game is done.</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Developers_Corner&diff=3531 2020-01-22T09:40:12Z

<p>Marini: </p> <hr /> <div>* Development Repositories<br /> ** [[Test-suite-simple|Test-suite (for dummies)]]<br /> ** [[Test-suite | Test-suite]]<br /> ** [[Benchmark-suite | Benchmark-suite]]<br /> ** [[Educational]]<br /> * Special pages<br /> ** [[Special:AllPages | All Pages]]<br /> ** [[MediaWiki:Sidebar | Side Bar]]<br /> ** [[under construction | Html2Wiki HOWTO]]<br /> ** [https://en.wikipedia.org/wiki/Help:Wikitext Wikitext Help]</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Tutorials&diff=3528 2020-01-22T09:02:08Z

<p>Marini: </p> <hr /> <div>&lt;!-- '''ICTP students should start [[ICTP2020|HERE]]''' --&gt;<br /> <br /> If you are starting out with Yambo, or even an experienced user, we recommend that you complete the following tutorials before trying to use Yambo for your system.<br /> <br /> The tutorials are meant to give some introductory background to the key concepts behind Yambo. Practical topics such as convergence are also discussed. <br /> Nonetheless, users are invited to first read and study the [[lectures|background material]] in order to get familiar with the fundamental physical quantities.<br /> <br /> Two kinds of tutorials are provided: '''stand-alone''' and '''modular'''.<br /> <br /> The tutorial CORE databases can be downloaded one by one via the link provided below or by using the yambo GIT tutorial repositoru<br /> <br /> == Tutorial Repository ==<br /> This repository contains the updated tutorials CORE databases. To use it<br /> &gt;git clone git@github.com:yambo-code/tutorials.git YAMBO_TUTORIALS<br /> &gt;cd YAMBO_TUTORIALS<br /> &gt;./setup.pl -install<br /> <br /> == Tutorial files ==<br /> All tutorials require '''download''' of pre-prepared Yambo databases or DFT input files. After downloading the tar.gz files just unpack them in '''the YAMBO_TUTORIALS''' folder. For example<br /> $ mkdir YAMBO_TUTORIALS<br /> $ mv hBN.tar.gz YAMBO_TUTORIALS<br /> $ cd YAMBO_TUTORIALS<br /> $ gunzip hBN.tar.gz<br /> $ tar -xvf hBN.tar<br /> $ ls<br /> YAMBO_TUTORIALS<br /> $ ls YAMBO_TUTORIALS<br /> hBN<br /> <br /> ====Files needed for modular tutorials====<br /> All of the following should be downloaded prior to following the modular tutorials:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz]<br /> <br /> ====Files needed for stand-alone tutorials====<br /> At the start of each tutorial you will be told which specific file needs to be downloaded:&lt;br&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Silicon.tar.gz Silicon.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/LiF.tar.gz LiF.tar.gz]<br /> &lt;!--<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_surface.tar.gz Si_surface.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/Si_wire.tar.gz Si_wire.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/H2.tar.gz H2.tar.gz]<br /> --&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Aluminum.tar.gz Aluminum.tar.gz]<br /> &lt;!--[http://www.yambo-code.org/educational/tutorials/files/GaSb.tar.gz GaSb.tar.gz]--&gt;<br /> [http://www.yambo-code.org/educational/tutorials/files/Hydrogen_Chain.tar.gz Hydrogen_Chain.tar.gz]<br /> <br /> == &lt;span id=&quot;Stand-alone overview&quot;&gt;&lt;/span&gt;Stand-alone tutorials ==<br /> <br /> These tutorials are self-contained and cover a variety of mixed topics, both physical and methodological. They are designed to be followed from start to finish in one page and do not require previous knowledge of yambo. Each tutorial requires download of a specific core database, and typically they cover a specific physical system (like bulk GaSb or a hydrogen chain). Ground state input files and pseudopotentials are provided. Output files are also provided for reference.<br /> <br /> These tutorials can be accessed directly from this page of from the side bar. They include different kind of subjects:<br /> <br /> === Basic ===<br /> * [[LiF|Linear Response in 3D. Excitons at work]]<br /> &lt;!--<br /> * [[Si_Surface|Linear Response in 2D]]<br /> * [[Si_wire|Linear Response in 1D]]<br /> * [[H2|Linear Response in 0D]]<br /> --&gt;<br /> * [[Silicon|GW convergence]]<br /> <br /> === Advanced ===<br /> * [[Hydrogen chain|TDDFT Failure and long range correlations]]<br /> * [[Real_Axis_and_Lifetimes|Real Axis and Lifetimes]]<br /> &lt;!--<br /> * [[Electron_Phonon|Electron-Phonon]]<br /> * [[SOC|Spin-Orbit Coupling MBPT]]<br /> * [[Kerr|Kerr]]<br /> * [[Real_Time|Real-Time]]<br /> --&gt;<br /> <br /> &lt;!-- For each TUTORIAL (Solid_LiF, Solid_Al, ...) , therefore, you can download the ground state files (zip archive named TUTORIAL_ground_state.zip) and generate the Yambo databases from your own by running abinit/PWscf and a2y/p2y. In this case the Yambo input and reference files are contained in the zip file (TUTORIAL_reference_files.zip). Alternatively, if (and only if) you have compiled yambo with the NetCDF support you can directly download the zip files containing the Yambo core databases (TUTORIAL_NETCDF_databases_and_reference_files.zip). These are generated using the NetCDF interface in order to be readable in any platform.<br /> After you have downloaded the tutorial zip files and unziped them you should have now a tutorial tree:<br /> localhost:&gt; ls <br /> YAMBO_TUTORIALS/<br /> localhost:&gt; ls YAMBO_TUTORIALS/<br /> COPYING Fantastic_Dimensions/ Hydrogen_Chain/ README Solid_LiF/ Solid_Al/ SiH4/ ...<br /> In each folder you will find an Abinit or Pwscf subfolder in case you have downloaded the ground state zip files and the YAMBO subfolder. The tutorials start by entering the YAMBO subfolder and followinf the informations provided in the tutorial documentation. --&gt;<br /> <br /> == &lt;span id=&quot;Modular overview&quot;&gt;&lt;/span&gt;Modular tutorials ==<br /> These tutorials are designed to provide a deeper understanding of specific yambo tasks and runlevels. They are designed to avoid repetition of common procedures and physical concepts. As such, they make use of the same physical systems: bulk hexagonal boron nitride ''hBN'' and a hBN sheet ''hBN-2D''.<br /> Files for both systems must be downloaded, and make sure to extract the tarballs '''in the same place.'''<br /> <br /> '''Download:'''<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN.tar.gz hBN.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D.tar.gz hBN-2D.tar.gz]<br /> [http://www.yambo-code.org/educational/tutorials/files/hBN-2D-para.tar.gz hBN-2D-para.tar.gz]<br /> <br /> ====Introduction====<br /> * [[First steps: a walk through from DFT to optical properties]]<br /> ====Quasiparticles in the GW approximation====<br /> * [[How to obtain the quasi-particle band structure of a bulk material: h-BN]]<br /> ====Using Yambo in Parallel====<br /> This modules contains very general discussions of the parallel environment of Yambo. Still the actual run of the code is specific to the CECAM cluster. If you want to run these modules just replace the parallel queue instructions with simple MPI commands.<br /> <br /> * [[GW_parallel_strategies|Parallel GW (CECAM specific)]]: strategies for running Yambo in parallel<br /> [[GW_parallel_strategies_CECAM]]<br /> * [[Pushing_convergence_in_parallel|GW convergence (CECAM specific)]]: use Yambo in parallel to converge a GW calculation for a layer of hBN (hBN-2D)<br /> <br /> ====Excitons and the Bethe-Salpeter Equation====<br /> * [[How to obtain an optical spectrum|Calculating optical spectra including excitonic effects: a step-by-step guide]]<br /> * [[How to choose the input parameters|Obtaining a converged optical spectrum]] <br /> * [[How to treat low dimensional systems|Many-body effects in low-dimensional systems: numerical issues and remedies]] <br /> * [[How to analyse excitons|Analysis of excitonic spectra in a 2D material]]<br /> &lt;!--* [[Two particle excitations]] (try to bypass this page) : Learn how to set up and run calculations to obtain and analyze an optical absorption spectrum of bulk and low dimension materials by using the Bethe-Salpeter equation--&gt;<br /> <br /> ====Yambo-python driver====<br /> * [[First steps in Yambopy]]<br /> * [[GW tutorial. Convergence and approximations (BN)]]<br /> * [[Bethe-Salpeter equation tutorial. Optical absorption (BN)]]<br /> <br /> &lt;!--<br /> ====Real-time simulations====<br /> * [[Breaking of symmetries]]<br /> * [[Independent-Particle Approximation Dynamics. Delta Pulse]]<br /> * [[Post-processing. Optical Response]]<br /> --&gt;<br /> <br /> &lt;!-- [[Instructions for CECAM students]] --&gt;<br /> <br /> === Modules ===<br /> Alternatively, users can learn more about a specific runlevel or task by looking at the individual '''[[Modules|documentation modules]]'''. These provide a focus on the input parameters, run time behaviour, and underlying physics. Although they can be followed separately, non-experts are urged to follow them as part of the more structured tutorials given above.</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Yambo_Virtual_Machine&diff=3527 2020-01-22T08:07:22Z

<p>Marini: </p> <hr /> <div>== Virtual Box Download and Installation Instructions ==<br /> <br /> VirtualBox is a software to run a ('virtualized') operating system as a client of a host operating system. The host operating system is what you boot your computer into. The client operating system (called a 'virtual machine', or a 'software appliance') has been prepared by us specifically for this School. <br /> <br /> == Download and Install VirtualBox Software ==<br /> <br /> Go to [https://www.virtualbox.org Virtualbox Home] and click on the big button to download the latest Version, select your host system on the next page and start the download of the package.<br /> <br /> * For Windows users the download provides an `.exe` file that can be started by double-clicking on its icon<br /> * For Mac users the download provides a disk image `.dmg` file that also can be started by double-clicking<br /> * For Linux users more choices are available, depending on distribution. There is also the option to use a repository for Debian-based Linux distributions.<br /> <br /> This should be all. If something goes wrong, try to reboot your host and try to re-install on the freshly booted machine. (In the past, it was often found (at least on MacOSX) that upgrades of VirtualBox do not work when having run VirtualBox clients before.)<br /> <br /> == Download and Install the Virtual Machine ==<br /> <br /> Download the virtual machine image clicking on the following link<br /> <br /> [[File:yambo_VM.png|link=http://www.yambo-code.org/educational/VirtualMachine/YAMBO_Quantum_Mobile.ova]]<br /> <br /> Note that this image has a large size of 5-7 GBytes. Don't attempt to download it from a poor wireless connection. Having downloaded the VM Image, it needs to be '''imported''' into VirtualBox.<br /> <br /> * Start VirtualBox<br /> * Goto Menu Item &quot;File&quot;, then &quot;Import Appliance&quot; (File-&gt;Import Appliance)<br /> * In the topmost field, type in the name of the downloaded Appliance File or search for it via the finder that opens when clicking the button to the right.<br /> <br /> [[File:QM1.png|400px|Screenshot before Import]]<br /> <br /> [[File:QM2.png|400px|Screenshot Image selection]]<br /> <br /> [[File:QM3.png|400px|Screenshot during Import]]<br /> <br /> * Proceed until the virtual machine has been successfully created.<br /> <br /> == Starting the Virtual Machine ==<br /> <br /> After import, the VirtualBox window looks roughly so:<br /> <br /> [[File:QM4.png|400px|irtualBox Window after Import]]<br /> <br /> * Double-Click on the Virtual Machine Icon of the VirtualBox program.<br /> * Within a few seconds, the window of the virtual machine will open and eventually<br /> you will see the graphical window of a running VM, into which you are automatically logged in as user `max`.<br /> <br /> [[File:QM5.png|400px|irtualBox Window after Import]]<br /> <br /> * Open a terminal window (black icon with '&gt;' on the left) and read the ''RELEASE_NOTES.txtx''.</div>

Marini https://wiki.yambo-code.eu/wiki/index.php?title=Yambo_Virtual_Machine&diff=3526 2020-01-22T08:04:11Z

<p>Marini: </p> <hr /> <div>== Virtual Box Download and Installation Instructions ==<br /> <br /> VirtualBox is a software to run a ('virtualized') operating system as a client of a host operating system. The host operating system is what you boot your computer into. The client operating system (called a 'virtual machine', or a 'software appliance') has been prepared by us specifically for this School. <br /> <br /> == Download and Install VirtualBox Software ===<br /> <br /> Go to [https://www.virtualbox.org Virtualbox Home] and click on the big button to download the latest Version, select your host system on the next page and start the download of the package.<br /> <br /> * For Windows users the download provides an `.exe` file that can be started by double-clicking on its icon<br /> * For Mac users the download provides a disk image `.dmg` file that also can be started by double-clicking<br /> * For Linux users more choices are available, depending on distribution. There is also the option to use a repository for Debian-based Linux distributions.<br /> <br /> This should be all. If something goes wrong, try to reboot your host and try to re-install on the freshly booted machine. (In the past, it was often found (at least on MacOSX) that upgrades of VirtualBox do not work when having run VirtualBox clients before.)<br /> <br /> == Download and Install the Virtual Machine ==<br /> <br /> Download the virtual machine image clicking on the following link<br /> <br /> [[File:yambo_VM.png|link=http://www.yambo-code.org/educational/VirtualMachine/YAMBO_Quantum_Mobile.ova]]<br /> <br /> Note that this image has a large size of 5-7 GBytes. Don't attempt to download it from a poor wireless connection. Having downloaded the VM Image, it needs to be &quot;imported&quot; into VirtualBox.<br /> <br /> * Start VirtualBox<br /> * Goto Menu Item &quot;File&quot;, then &quot;Import Appliance&quot; (File-&gt;Import Appliance)<br /> * In the topmost field, type in the name of the downloaded Appliance File or search for it via the finder that opens when clicking the button to the right.<br /> <br /> [[File:QM1.png|400px|Screenshot before Import]]<br /> <br /> [[File:QM2.png|400px|Screenshot Image selection]]<br /> <br /> [[File:QM3.png|400px|Screenshot during Import]]<br /> <br /> * Proceed until the virtual machine has been successfully created.<br /> <br /> == Starting the Virtual Machine ==<br /> <br /> After import, the VirtualBox window looks roughly so:<br /> <br /> [[File:QM4.png|400px|irtualBox Window after Import]]<br /> <br /> * Double-Click on the Virtual Machine Icon of the VirtualBox program.<br /> * Within a few seconds, the window of the virtual machine will open and eventually<br /> you will see the graphical window of a running VM, into which you are automatically logged in as user `max`.<br /> <br /> [[File:QM5.png|400px|irtualBox Window after Import]]<br /> <br /> * Open a terminal window (black icon with '&gt;' on the left) and read the instruction.<br /> <br /> &quot;Have Fun!&quot;</div>

Marini