Known issues: Difference between revisions
Jump to navigation
Jump to search
(Created page with "* NetCDF/HDF5 in Ubuntu 20.4 ========================== Internal NetCDF and HDF5 libraries in LinuxMint 20.1/Ubuntu 20.4 have problems with Yambo please use internal...") |
No edit summary |
||
| (3 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
* NetCDF/HDF5 in Ubuntu 20.4 | * '''NetCDF/HDF5 in Ubuntu 20.4'''<br>Internal NetCDF and HDF5 libraries in LinuxMint 20.1/Ubuntu 20.4 have problems with Yambo please use internal Yambo libraries | ||
* Quantum-Espresso at GAMMA point | * '''Quantum-Espresso at GAMMA point'''<br> In Quantum-Espresso if you perform a SCF calculation using the option "KPOINTS gamma" 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 "KPOINTS automatic /1 1 1 0 0 0" and the run NSCF with a finite k-grid | ||
* Internal MAC-OSX libraries | * '''Internal MAC-OSX libraries'''<br> 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. | ||
The problem is due to Autoconf setting which automatically searches for versions | |||
Then, it would compile the internal hdf5, then find an external netcdf, | |||
then try to compile netcdf-fortran creating various conflicts. | |||
* gfortran compiler on MAC-OSX | * '''gfortran compiler on MAC-OSX'''<br> There are different problems compiling Yambo with "gfortran" variant of the compiler/libraries with MacPorts, a possible solution it is to install the "gcc8" variant of these libraries and compilters. <br>More details here: [http://www.yambo-code.org/forum/viewtopic.php?t=1767 http://www.yambo-code.org/forum/viewtopic.php?t=1767] | ||
* '''Input file generation on MacOSX'''<br> 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 "yambo -optics" instead of "yambo -o". | |||
a possible solution it is to install the "gcc8" variant of these libraries and compilters | |||
Latest revision as of 13:31, 3 April 2021
- NetCDF/HDF5 in Ubuntu 20.4
Internal NetCDF and HDF5 libraries in LinuxMint 20.1/Ubuntu 20.4 have problems with Yambo please use internal Yambo libraries
- Quantum-Espresso at GAMMA point
In Quantum-Espresso if you perform a SCF calculation using the option "KPOINTS gamma" 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 "KPOINTS automatic /1 1 1 0 0 0" and the run NSCF with a finite k-grid
- Internal MAC-OSX libraries
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.
- gfortran compiler on MAC-OSX
There are different problems compiling Yambo with "gfortran" variant of the compiler/libraries with MacPorts, a possible solution it is to install the "gcc8" variant of these libraries and compilters.
More details here: http://www.yambo-code.org/forum/viewtopic.php?t=1767
- Input file generation on MacOSX
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 "yambo -optics" instead of "yambo -o".