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===Index===
[[Variables#MaxGvecs|MaxGvecs]] <br>
[[Variables#Chimod|Chimod]] | [[Variables#NGBlkXd|NGBlkXd]] | [[Variables#QpntsRXd|QpntsRXd]] <br>
===Initialization===<!--section anchor-->
<span id="MaxGvecs"></span>
{{var3|MaxGvecs|RL/Energy|Integer/Real|Number of G-vectors in screening|This determines the size of the dielectric matrix in G-space. Needed for inclusion of local field effects. It should be much smaller than the number of G-vectors needed to expand the wavefunctions. It needs careful convergence.}}
===Optics-basic===<!--section anchor-->
<span id="Chimod">  <!--single variable anchor-->
{{var3|Chimod|None|String|Type of kernel in TDDFT Dyson equation.|Do not set this manually - set using the appropriate '''-k''' command line option. Allowed values: IP/Hartree/ALDA/LRC/BSfxc. IP indicates no kernel (independent particle level/RPA without local fields).}}
</span>
<span id="NGBlkXd">  <!--single variable anchor-->
{{var3|NGBlkXd|RL/Energy|Integer/Real|Number of G-vectors or energy cut off in the screening.|Determines the size of the dielectric matrix in G-space. Needed for inclusion of local field effects. It should be much smaller than the number of G-vectors needed to expand the wavefunctions. It needs careful convergence.  }}
</span>
<span id="QpntsRXd">  <!--single variable anchor-->
{{var3|QpntsRXd|None|Range|Range of indexes of q-points/transferred momenta to be computed.|Set to 1 1 to select just the long wavelength term. }}
</span>
<span id="BndsRnXd">  <!--single variable anchor-->
{{var3|BndsRnXd|None|Range|Range of bands included in the sum.|Range of bands included in the calculation of X0 }}
</span>
<span id="EnRngeXd">  <!--single variable anchor-->
{{var3|EnRngeXd|Energy|Range|Energy range the spectrum is calculated across.|Extremae of the energy range across which optical spectra will be computed.  }}
</span>
<span id="DmRngeXd">  <!--single variable anchor-->
{{var3|DmRngeXd|Energy|Range|Determines the damping used across the requested spectral range.|Typically this is kept constant. If different values are used, the damping at each energy will be interpolated linearly. This can be useful when poor k-point sampling leads to large oscillations at higher energy.}}
</span>
<span id="ETStpsXd">  <!--single variable anchor-->
{{var3|ETStpsXd|None|Integer|Number of energy steps.|Determines the number of steps in energy the response function/spectrum is computed for in the desired range defined by EnRngeXd. In the case of a full frequency GW the range is fixed by the occupied/empty states included in the calculation, the number of frequency requires a careful check}}
</span>
<span id="LongDrXd">  <!--single variable anchor-->
{{var3|LongDrXd|Length|Vector|Electric field direction.|Electric field direction}}
</span>
===Optics-advanced=== <!--section anchor  '''Here anything needing verbosity''' -->
<span id="FFTGvecs">  <!--single variable anchor-->
{{var3|FFTGvecs|RL/Energy|Integer/Real|Number of G-vectors or energy cut off for expanding the wavefunctions/FFT transforms| It needs careful convergence. Determines the memory needed.}}
</span>
<span id="DrudeWX">  <!--single variable anchor-->
{{var3|DrudeWXd|Energy|Complex|Drude plasmon energy and inverse lifetime.|Drudes }}
</span>
===Random Integration Method===
<span id="RandQpts">  <!--single variable anchor-->
{{var3|RandQpts|RL|Integer|Number of random q-points in the BZ| It needs convergence: values like 10^6 can be used to ensure convergence. }}
</span>
===Coulomb cutoff===
<span id="CutRadius">  <!--single variable anchor-->
{{var3|CutRadius|Length|Real|Sphere/cylinder radius.|TIP}}
</span>
<span id="CUTBox">  <!--single variable anchor-->
{{var3|CUTBox|Length|Vector|Box sides.|BOX}}
</span>
<span id="CUTGeo">  <!--single variable anchor-->
{{var3|CUTGeo|None|String|Cutoff geometry.|Allowed values are: "box/cylinder/sphere X/Y/Z/XY...", e.g. "box xy" or "cylinder y".}}
</span>
===GW===<!--section anchor-->
<span id="EXXRLvcs">  <!--single variable anchor-->
{{var3|EXXRLvcs|RL/Energy|Integer/Real|Number of G-vectors used in the sum of the exchange self-energy Sx.| It needs careful convergence: not particularly time consuming, large values can be used to ensure convergence. }}
</span>
<span id="QPkrange ">  <!--single variable anchor-->
{{var3|QPkrange| None | Range | First and last Indexes of kpoints and bands the self energy correction is calculated | If interested in non consecutive kpoints or bands multiple rows can be also considered }}
</span>
<span id="LongDrXp">  <!--single variable anchor-->
{{var3|LongDrXp|Length|Vector|Electric field direction in a plsmon pole calculation.| Pay attention how the system is oriented when treating non 3D systems and choose a direction in the plane/axis where your system lies}}
</span>
<span id="PPAPntXp">  <!--single variable anchor-->
{{var3|PPAPntXp|Energy|Real| Plasmon pole Imaginary Energy (Default 1 Ha) | The self energy in the imaginary axis should be a smooth function so it should not have a strong dependence on this pole energy. Set it at an higher value of the plasmon energy (see EELS spectrum)}}
</span>
<span id="BndsRnXp">
{{var3|BndsRnXp|None|Range| Bands range: Specifies the number of bands entering in the sum over states in the RPA response function in a plasmon pole calculation| It needs several empty states. See also [[Variables#XTermKind|GTermKind]] variable in order to speed up the convergences. 
}}
<span id="NGBlkXp">  <!--single variable anchor-->
{{var3|NGBlkXd|RL/Energy|Integer/Real|Number of G-vectors or energy cut off in the screening in a plsmon pole calculation.|Determines the size of the dielectric matrix in G-space. Needed for inclusion of local field effects. It should be much smaller than the number of G-vectors needed to expand the wavefunctions. It needs careful convergence.  }}
</span>
</span>
<span id="GbndRnge">
{{var3|GbndRnge|None|Range| Bands range: Specifies the number of bands entering in the sum over states in the correlation part of the self energy| It needs several empty states. Single quasiparticle states converges very slowly with respect GbndRnge, energy differences (e.g. gaps) behave better. See also [[Variables#GTermKind|GTermKind]] variable in order to speed up the convergences. 
}}
</span>
<span id="ExtendOut">  <!--single variable anchor-->
{{var3|ExtendOut|None|Flag| Extended output: Print more quantities in qp output files | Optional variable (-V qp). Uncomment to activate}}
</span>
<span id="GTermKind">  <!--single variable anchor-->
{{var3|GTermKind|None|String|Type of terminator to accelarate onvergence with respect empty states| Default is "none", possible options are "BG" for the Bruneval-Gonze terminator.}}
:: See BG<ref name="BG"> F. Bruneval and X. Gonze, Physical Review B 78, 085125  (2008 )</ref>.
</span>
<span id="GfnQPdb">
{{var3|GfnQPdb|none|string| Database for QP corrections.| From a previous GW calculation. An interpolation of the missing QP-values on the basis of the QP-database is available. To be used for a GW self consistent calcuation.
}}
:: Format: "<what> < <path>/ndb.QP" with <what> = E,W,Z for QP energy correction, QP width and renormalization factor
</span>
===BSK & BSS===<!--section anchor-->
<span id="BSENGexx">
{{var3|BSENGexx|RL/Energy|Integer/Real|G-components to be summed in the Exchange part of the BSE kernel, which takes into account the Local-field effects|Small values increase speed. Convergence tests are required.}}
</span>
<span id="BSENGBlk">
{{var3|BSENGBlk|RL/Energy|Integer/Real|Number of RL-components of the Screened Coulomb Potential matrix W(G,G'), to be included in the sum of the e-h attractive Kernel | Try using the diagonal terms only first (BSresKmod BScplKmod variables); use a smaller number than the dimension of the Screened interaction matrix
}}
:: ''Note:'' You can also add extra stuff, formulae, images etc below the template entry if the template is not able to handle it
</span>
<span id="BSEBands">
{{var3|BSEBands|None|Range| Bands range: Specifies the band states from which the electron-hole basis of the BSE kernel is constructed | Choose few bands close to the Fermi level. 
}}
</span>
<span id="KfnQP_E">
{{var3|KfnQP_E|eV/None/None|Scissors| QP corrections using a scissor operator and stretching coefficients for the conduction/valence bandwidths.  | From a previous GW calculation or experiment. 
}}
</span>
<span id="KfnQPdb">
{{var3|KfnQPdb|none|string| Database for QP corrections. | From a previous GW calculation. An interpolation of the missing QP-values on the basis of the QP-database is available
}}
:: Format: "<what> < <path>/ndb.QP" with <what> = E,W,Z for QP energy correction, QP width and renormalization factor.
</span>
<span id="KfnQP_N">
{{var3|KfnQP_E|none|integer|Interpolation neighbours| (etc) }}
</span>
<span id="BSHayTrs">
{{var3|BSHayTrs|none|real| Haydock treshold. Strict(>0)/Average(<0) |(etc)
}}
</span>
===References===




===All Variables (alphabetical order)===
===All Variables (alphabetical order)===
<code>[[Variables#BoseTemp|BoseTemp]]</code> <code>[[Variables#chi|chi]]</code> <code>[[Variables#Chimod|Chimod]]</code> <code>[[Variables#DBsFRAGpm|DBsFRAGpm]]</code> <code>[[Variables#DBsIOoff|DBsIOoff]]</code> <code>[[Variables#DIP_Threads|DIP_Threads]]</code> <code>[[Variables#ElecTemp|ElecTemp]]</code> <code>[[Variables#EXXRLvcs|EXXRLvcs]]</code> <code>[[Variables#FFTGvecs|FFTGvecs]]</code> <code>[[Variables#HF_and_locXC|HF_and_locXC]]</code> <br>
<code>[[Variables#BDmRange|BDmRange]]</code> <code>[[Variables#BEnRange|BEnRange]]</code> <code>[[Variables#BEnSteps|BEnSteps]]</code> <code>[[Variables#BLongDir|BLongDir]]</code> <code>[[Variables#BndsRnXd|BndsRnXd]]</code> <code>[[Variables#BndsRnXp|BndsRnXp]]</code> <code>[[Variables#BoseCut|BoseCut]]</code> <code>[[Variables#BoseTemp|BoseTemp]]</code> <code>[[Variables#BS_CPU|BS_CPU]]</code> <code>[[Variables#BS_nCPU_LinAlg_DIAGO|BS_nCPU_LinAlg_DIAGO]]</code> <br>
<code>[[Variables#IkSigLim|IkSigLim]]</code> <code>[[Variables#IkXLim|IkXLim]]</code> <code>[[Variables#MaxGvecs|MaxGvecs]]</code> <code>[[Variables#MEM_tresh|MEM_tresh]]</code> <code>[[Variables#Nelectro|Nelectro]]</code> <code>[[Variables#NGBlkXd|NGBlkXd]]</code> <code>[[Variables#NLogCPUs|NLogCPUs]]</code> <code>[[Variables#OccTresh|OccTresh]]</code> <code>[[Variables#optics|optics]]</code> <code>[[Variables#PAR_def_mode|PAR_def_mode]]</code> <br>
<code>[[Variables#BS_nCPU_LinAlg_INV|BS_nCPU_LinAlg_INV]]</code> <code>[[Variables#BS_ROLEs|BS_ROLEs]]</code> <code>[[Variables#bse|bse]]</code> <code>[[Variables#BSEBands|BSEBands]]</code> <code>[[Variables#BSEEhEny|BSEEhEny]]</code> <code>[[Variables#BSEmod|BSEmod]]</code> <code>[[Variables#BSENGBlk|BSENGBlk]]</code> <code>[[Variables#BSENGexx|BSENGexx]]</code> <code>[[Variables#BSEPSInvTrs|BSEPSInvTrs]]</code> <code>[[Variables#BSHayTrs|BSHayTrs]]</code> <br>
<code>[[Variables#QPerange|QPerange]]</code> <code>[[Variables#QPkrange|QPkrange]]</code> <code>[[Variables#QptCoord|QptCoord]]</code> <code>[[Variables#SE_CPU|SE_CPU]]</code> <code>[[Variables#SE_ROLEs|SE_ROLEs]]</code> <code>[[Variables#SE_Threads|SE_Threads]]</code> <code>[[Variables#setup|setup]]</code> <code>[[Variables#StdoHash|StdoHash]]</code> <code>[[Variables#UseNLCC|UseNLCC]]</code> <code>[[Variables#VXCRLvcs|VXCRLvcs]]</code> <br>
<code>[[Variables#bsk|bsk]]</code> <code>[[Variables#BSKmod|BSKmod]]</code> <code>[[Variables#BSSInvMode|BSSInvMode]]</code> <code>[[Variables#BSSInvPFratio|BSSInvPFratio]]</code> <code>[[Variables#BSSmod|BSSmod]]</code> <code>[[Variables#CGrdSpXd|CGrdSpXd]]</code> <code>[[Variables#chi|chi]]</code> <code>[[Variables#ChiLinAlgMod|ChiLinAlgMod]]</code> <code>[[Variables#Chimod|Chimod]]</code> <code>[[Variables#cohsex|cohsex]]</code> <br>
<code>[[Variables#WFbuffIO|WFbuffIO]]</code> <code>[[Variables#X_Threads|X_Threads]]</code> <br>
<code>[[Variables#CUTBox|CUTBox]]</code> <code>[[Variables#CUTCol_test|CUTCol_test]]</code> <code>[[Variables#CUTCylLen|CUTCylLen]]</code> <code>[[Variables#CUTGeo|CUTGeo]]</code> <code>[[Variables#CUTRadius|CUTRadius]]</code> <code>[[Variables#CUTwsGvec|CUTwsGvec]]</code> <code>[[Variables#DbGdQsize|DbGdQsize]]</code> <code>[[Variables#DbGdQsize|DbGdQsize]]</code> <code>[[Variables#DBsFRAGpm|DBsFRAGpm]]</code> <code>[[Variables#DBsIOoff|DBsIOoff]]</code> <br>
<code>[[Variables#DIP_Threads|DIP_Threads]]</code> <code>[[Variables#DipApproach|DipApproach]]</code> <code>[[Variables#DipApproach|DipApproach]]</code> <code>[[Variables#DipPDirect|DipPDirect]]</code> <code>[[Variables#DipPDirect|DipPDirect]]</code> <code>[[Variables#DmERefXd|DmERefXd]]</code> <code>[[Variables#DmRngeXd|DmRngeXd]]</code> <code>[[Variables#DmRngeXp|DmRngeXp]]</code> <code>[[Variables#DrClassic|DrClassic]]</code> <code>[[Variables#DrudeWBS|DrudeWBS]]</code> <br>
<code>[[Variables#DrudeWXd|DrudeWXd]]</code> <code>[[Variables#dScStep|dScStep]]</code> <code>[[Variables#DysSolver|DysSolver]]</code> <code>[[Variables#EhEngyXd|EhEngyXd]]</code> <code>[[Variables#ElecTemp|ElecTemp]]</code> <code>[[Variables#Em1Anys|Em1Anys]]</code> <code>[[Variables#em1d|em1d]]</code> <code>[[Variables#em1s|em1s]]</code> <code>[[Variables#EMStpsXd|EMStpsXd]]</code> <code>[[Variables#EnRngeXd|EnRngeXd]]</code> <br>
<code>[[Variables#EnRngeXp|EnRngeXp]]</code> <code>[[Variables#ETStpsXd|ETStpsXd]]</code> <code>[[Variables#ETStpsXp|ETStpsXp]]</code> <code>[[Variables#ExtendOut |ExtendOut ]]</code> <code>[[Variables#EXXRLvcs|EXXRLvcs]]</code> <code>[[Variables#FFTGvecs|FFTGvecs]]</code> <code>[[Variables#Gauge|Gauge]]</code> <code>[[Variables#GbndRnge|GbndRnge]]</code> <code>[[Variables#GDamping|GDamping]]</code> <code>[[Variables#GDmRnge|GDmRnge]]</code> <br>
<code>[[Variables#GEnRnge|GEnRnge]]</code> <code>[[Variables#GEnSteps|GEnSteps]]</code> <code>[[Variables#GfnQP_E|GfnQP_E]]</code> <code>[[Variables#GfnQP_N|GfnQP_N]]</code> <code>[[Variables#GfnQP_Wc|GfnQP_Wc]]</code> <code>[[Variables#GfnQP_Wc_dos|GfnQP_Wc_dos]]</code> <code>[[Variables#GfnQP_Wc_E|GfnQP_Wc_E]]</code> <code>[[Variables#GfnQP_Wv|GfnQP_Wv]]</code> <code>[[Variables#GfnQP_Wv_dos|GfnQP_Wv_dos]]</code> <code>[[Variables#GfnQP_Wv_E|GfnQP_Wv_E]]</code> <br>
<code>[[Variables#GfnQP_Z|GfnQP_Z]]</code> <code>[[Variables#GfnQPdb|GfnQPdb]]</code> <code>[[Variables#GrFnTpXd|GrFnTpXd]]</code> <code>[[Variables#GTermEn|GTermEn]]</code> <code>[[Variables#GTermKind|GTermKind]]</code> <code>[[Variables#gw0|gw0]]</code> <code>[[Variables#HF_and_locXC|HF_and_locXC]]</code> <code>[[Variables#IDEm1Ref|IDEm1Ref]]</code> <code>[[Variables#IkSigLim|IkSigLim]]</code> <code>[[Variables#IkXLim|IkXLim]]</code> <br>
<code>[[Variables#K_Threads|K_Threads]]</code> <code>[[Variables#KfnQP_E|KfnQP_E]]</code> <code>[[Variables#KfnQP_N|KfnQP_N]]</code> <code>[[Variables#KfnQP_Wc|KfnQP_Wc]]</code> <code>[[Variables#KfnQP_Wc_dos|KfnQP_Wc_dos]]</code> <code>[[Variables#KfnQP_Wc_E|KfnQP_Wc_E]]</code> <code>[[Variables#KfnQP_Wv|KfnQP_Wv]]</code> <code>[[Variables#KfnQP_Wv_dos|KfnQP_Wv_dos]]</code> <code>[[Variables#KfnQP_Wv_E|KfnQP_Wv_E]]</code> <code>[[Variables#KfnQP_Z|KfnQP_Z]]</code> <br>
<code>[[Variables#KfnQPdb|KfnQPdb]]</code> <code>[[Variables#LifeTrCG|LifeTrCG]]</code> <code>[[Variables#LongDrXd|LongDrXd]]</code> <code>[[Variables#LongDrXp|LongDrXp]]</code> <code>[[Variables#LRC_alpha|LRC_alpha]]</code> <code>[[Variables#MaxGvecs|MaxGvecs]]</code> <code>[[Variables#MEM_tresh|MEM_tresh]]</code> <code>[[Variables#MetDamp|MetDamp]]</code> <code>[[Variables#Nelectro|Nelectro]]</code> <code>[[Variables#NewtDchk|NewtDchk]]</code> <br>
<code>[[Variables#NGBlkXd|NGBlkXd]]</code> <code>[[Variables#NLogCPUs|NLogCPUs]]</code> <code>[[Variables#NoCondSumRule|NoCondSumRule]]</code> <code>[[Variables#NonPDirs|NonPDirs]]</code> <code>[[Variables#OccTresh|OccTresh]]</code> <code>[[Variables#OnMassShell |OnMassShell ]]</code> <code>[[Variables#optics|optics]]</code> <code>[[Variables#PAR_def_mode|PAR_def_mode]]</code> <code>[[Variables#PAR_def_mode|PAR_def_mode]]</code> <code>[[Variables#PPAPntXp|PPAPntXp]]</code> <br>
<code>[[Variables#Qdirection|Qdirection]]</code> <code>[[Variables#QPerange|QPerange]]</code> <code>[[Variables#QPerange|QPerange]]</code> <code>[[Variables#QpgFull|QpgFull]]</code> <code>[[Variables#QPkrange|QPkrange]]</code> <code>[[Variables#QPkrange|QPkrange]]</code> <code>[[Variables#QpntsRXd|QpntsRXd]]</code> <code>[[Variables#QptCoord|QptCoord]]</code> <code>[[Variables#QShiftOrder|QShiftOrder]]</code> <code>[[Variables#RandGvec|RandGvec]]</code> <br>
<code>[[Variables#RandQpts|RandQpts]]</code> <code>[[Variables#Reflectivity|Reflectivity]]</code> <code>[[Variables#rim_cut|rim_cut]]</code> <code>[[Variables#SE_CPU|SE_CPU]]</code> <code>[[Variables#SE_ROLEs|SE_ROLEs]]</code> <code>[[Variables#SE_Threads|SE_Threads]]</code> <code>[[Variables#setup|setup]]</code> <code>[[Variables#ShiftedPaths|ShiftedPaths]]</code> <code>[[Variables#ShiftedPaths|ShiftedPaths]]</code> <code>[[Variables#StdoHash|StdoHash]]</code> <br>
<code>[[Variables#UseNLCC|UseNLCC]]</code> <code>[[Variables#VXCRLvcs|VXCRLvcs]]</code> <code>[[Variables#WehCpl|WehCpl]]</code> <code>[[Variables#WFbuffIO|WFbuffIO]]</code> <code>[[Variables#X_finite_q_CPU|X_finite_q_CPU]]</code> <code>[[Variables#X_finite_q_nCPU_LinAlg_INV|X_finite_q_nCPU_LinAlg_INV]]</code> <code>[[Variables#X_finite_q_ROLEs|X_finite_q_ROLEs]]</code> <code>[[Variables#X_q_0_CPU|X_q_0_CPU]]</code> <code>[[Variables#X_q_0_nCPU_LinAlg_INV|X_q_0_nCPU_LinAlg_INV]]</code> <code>[[Variables#X_q_0_ROLEs|X_q_0_ROLEs]]</code> <br>
<code>[[Variables#X_Threads|X_Threads]]</code> <code>[[Variables#XfnQP_E|XfnQP_E]]</code> <code>[[Variables#XfnQP_N|XfnQP_N]]</code> <code>[[Variables#XfnQP_Wc|XfnQP_Wc]]</code> <code>[[Variables#XfnQP_Wc_dos|XfnQP_Wc_dos]]</code> <code>[[Variables#XfnQP_Wc_E|XfnQP_Wc_E]]</code> <code>[[Variables#XfnQP_Wv|XfnQP_Wv]]</code> <code>[[Variables#XfnQP_Wv_dos|XfnQP_Wv_dos]]</code> <code>[[Variables#XfnQP_Wv_E|XfnQP_Wv_E]]</code> <code>[[Variables#XfnQP_Z|XfnQP_Z]]</code> <br>
<code>[[Variables#XfnQPdb|XfnQPdb]]</code> <br>


===General===
===Global options===
<span id=Nelectro></span>
<span id=Nelectro></span>
{{var3|Nelectro|||Electrons number|}}
{{var3|Nelectro|||Electrons number|}}
Line 152: Line 32:
<span id=OccTresh></span>
<span id=OccTresh></span>
{{var3|OccTresh|||Occupation treshold (metallic bands)|}}
{{var3|OccTresh|||Occupation treshold (metallic bands)|}}
===Input/Output===
<span id=StdoHash></span>
<span id=StdoHash></span>
{{var3|StdoHash||Integer|Number of hashes in live-timing output|}}
{{var3|StdoHash||Integer|Number of hashes in live-timing output|}}
<span id=DBsIOoff></span>
<span id=DBsIOoff></span>
{{var3|DBsIOoff||String|List of databases not written to disk|Space-separated list of DB with NO I/O. DB=(DIP,X,HF,COLLs,J,GF,CARRIERs,OBS,W,SC,BS,ALL)}}
{{var3|DBsIOoff||String|List of databases not written to disk|Space-separated list of DB with NO I/O. DB is (DIP,X,HF,COLLs,J,GF,CARRIERs,OBS,W,SC,BS,ALL)}}
<span id=DBsFRAGpm></span>
<span id=DBsFRAGpm></span>
{{var3|DBsFRAGpm||String|List of databases to be fragmented|Space-separated list of +DB to FRAG and -DB to NOT FRAG. DB is (DIP,X,W,HF,COLLS,K,BS,QINDX,RT,ELP}}
{{var3|DBsFRAGpm||String|List of databases to be fragmented|Space-separated list of +DB to FRAG and -DB to NOT FRAG, where DB is (DIP,X,W,HF,COLLS,K,BS,QINDX,RT,ELP}}
<span id=WFbuffIO></span>
<span id=WFbuffIO></span>
{{var3|WFbuffIO||||}}
{{var3|WFbuffIO||||}}
===Memory management===
<span id=MEM_tresh></span>
<span id=MEM_tresh></span>
{{var3|MEM_tresh|||Threshold on traced memory allocations/deallocations|}}
{{var3|MEM_tresh|||Threshold on traced memory allocations/deallocations|}}
===Parallelism===
<span id=NLogCPUs></span>
<span id=NLogCPUs></span>
{{var3|NLogCPUs||||}}
{{var3|NLogCPUs||||}}
<span id=PAR_def_mode></span>
<span id=PAR_def_mode></span>
{{var3|PAR_def_mode||||}}
{{var3|PAR_def_mode||||}}
<span id=SE_CPU></span>
{{var3|SE_CPU||||}}
<span id=SE_ROLEs></span>
{{var3|SE_ROLEs||||}}
<span id=SE_Threads></span>
{{var3|SE_Threads||||}}
===FFT===
<span id=FFTGvecs></span>
<span id=FFTGvecs></span>
{{var3|FFTGvecs||||}}
{{var3|FFTGvecs|RL/Energy|Integer/Real|Number of G-vectors or energy cut off for expanding the wavefunctions/FFT transforms|It needs careful convergence. Determines the memory needed.}}
===Initialization===
===Initialization===
<span id=setup></span>
<span id=setup></span>
Line 189: Line 59:
<span id=QptCoord></span>
<span id=QptCoord></span>
{{var3|QptCoord||||}}
{{var3|QptCoord||||}}
===Random integration method and cutoff===
<span id=rim_cut></span>
{{var3|rim_cut||String|Runlevel name|}}
<span id=RandQpts></span>
{{var3|RandQpts|RL|Integer|Number of random q-points in the BZ|It needs convergence: values like 10^6 can be used to ensure convergence.}}
<span id=CUTGeo></span>
{{var3|CUTGeo|None|String|Cutoff geometry|Allowed values are: "box/cylinder/sphere X/Y/Z/XY...", e.g. "box xy" or "cylinder y".}}
<span id=CUTBox></span>
{{var3|CUTBox|Length|Vector|Dimensions of box|}}
<span id=CUTRadius></span>
{{var3|CUTRadius|Length|Real|Sphere/cylinder radius.|}}
<span id=CUTCylLen></span>
{{var3|CUTCylLen||||}}
<span id=CUTwsGvec></span>
{{var3|CUTwsGvec||||}}
<span id=RandGvec></span>
{{var3|RandGvec||||}}
<span id=QpgFull></span>
{{var3|QpgFull||||}}
<span id=Em1Anys></span>
{{var3|Em1Anys||||}}
<span id=IDEm1Ref></span>
{{var3|IDEm1Ref||||}}
<span id=CUTCol_test></span>
{{var3|CUTCol_test||||}}
===Hartree-Fock Self-energy and Vxc===
===Hartree-Fock Self-energy and Vxc===
<span id=HF_and_locXC></span>
<span id=HF_and_locXC></span>
{{var3|HF_and_locXC||String|Runlevel name|}}
{{var3|HF_and_locXC||String|Runlevel name|}}
<span id=EXXRLvcs></span>
<span id=EXXRLvcs></span>
{{var3|EXXRLvcs||||}}
{{var3|EXXRLvcs|RL/Energy|Integer/Real|Number of G-vectors used in the sum of the exchange self-energy Sx.|It needs careful convergence: not particularly time consuming, large values can be used to ensure convergence.}}
<span id=VXCRLvcs></span>
<span id=VXCRLvcs></span>
{{var3|VXCRLvcs||||}}
{{var3|VXCRLvcs||||}}
Line 202: Line 97:
<span id=QPerange></span>
<span id=QPerange></span>
{{var3|QPerange||||}}
{{var3|QPerange||||}}
===Optics===
<span id=SE_CPU></span>
{{var3|SE_CPU||||}}
<span id=SE_ROLEs></span>
{{var3|SE_ROLEs||||}}
<span id=SE_Threads></span>
{{var3|SE_Threads||||}}
===GW===
<span id=cohsex></span>
{{var3|cohsex||String|Runlevel name|}}
<span id=gw0></span>
{{var3|gw0||String|Runlevel name|}}
<span id=QPkrange></span>
{{var3|QPkrange|None|Range|First and last Indexes of kpoints and bands the self energy correction is calculated|If interested in non consecutive kpoints or bands multiple rows can be also considered}}
<span id=GbndRnge></span>
{{var3|GbndRnge|None|Range|Bands range: Specifies the number of bands entering in the sum over states in the correlation part of the self energy|It needs several empty states. Single quasiparticle states converges very slowly with respect GbndRnge, energy differences (e.g. gaps) behave better. See also GTermKind variable in order to speed up the convergences.}}
<span id=GDamping></span>
{{var3|GDamping||||}}
<span id=dScStep></span>
{{var3|dScStep||||}}
<span id=DysSolver></span>
{{var3|DysSolver||||}}
<span id=LifeTrCG></span>
{{var3|LifeTrCG||||Need -l option}}
<span id=GfnQPdb></span>
{{var3|GfnQPdb|None|String|Database for QP corrections.|From a previous GW calculation. An interpolation of the missing QP-values on the basis of the QP-database is available. To be used for a GW self consistent calcuation.}}
<span id=GfnQP_N></span>
{{var3|GfnQP_N||||}}
<span id=GfnQP_E></span>
{{var3|GfnQP_E||||}}
<span id=GfnQP_Z></span>
{{var3|GfnQP_Z||||}}
<span id=GfnQP_Wv_E></span>
{{var3|GfnQP_Wv_E||||}}
<span id=GfnQP_Wv></span>
{{var3|GfnQP_Wv||||}}
<span id=GfnQP_Wv_dos></span>
{{var3|GfnQP_Wv_dos||||}}
<span id=GfnQP_Wc_E></span>
{{var3|GfnQP_Wc_E||||}}
<span id=GfnQP_Wc></span>
{{var3|GfnQP_Wc||||}}
<span id=GfnQP_Wc_dos></span>
{{var3|GfnQP_Wc_dos||||}}
<span id=GTermKind></span>
{{var3|GTermKind|None|String|Type of terminator to accelarate onvergence with respect empty states|Default is "none", possible options are "BG" for the Bruneval-Gonze terminator. See BG[1]}}
<span id=GTermEn></span>
{{var3|GTermEn||||}}
<span id=NewtDchk></span>
{{var3|NewtDchk||||}}
<span id=ExtendOut ></span>
{{var3|ExtendOut |None|Flag|Extended output: Print more quantities in qp output files|Optional variable (-V qp). Uncomment to activate}}
<span id=OnMassShell ></span>
{{var3|OnMassShell ||||}}
<span id=QPerange></span>
{{var3|QPerange||||}}
<span id=GEnSteps></span>
{{var3|GEnSteps|?|||-g s}}
<span id=GEnRnge></span>
{{var3|GEnRnge|?|||-g s}}
<span id=GDmRnge></span>
{{var3|GDmRnge|?|||-g s}}
===Screening===
<span id=em1d></span>
{{var3|em1d||String|Runlevel name|}}
<span id=em1s></span>
{{var3|em1s||String|Runlevel name|}}
<span id=NGBlkXd></span>
{{var3|NGBlkXd|RL/Energy|Integer/Real|Number of G-vectors or energy cut off in the screening.|Determines the size of the dielectric matrix in G-space. Needed for inclusion of local field effects, it should be much smaller than the number of G-vectors needed to expand the wavefunctions. It needs careful convergence.}}
<span id=PPAPntXp></span>
{{var3|PPAPntXp|Energy|Real|Plasmon pole Imaginary Energy (Default 1 Ha)|The self energy in the imaginary axis should be a smooth function so it should not have a strong dependence on this pole energy. Set it at an higher value of the plasmon energy (see EELS spectrum)}}
<span id=BndsRnXp></span>
{{var3|BndsRnXp||||}}
<span id=EnRngeXp></span>
{{var3|EnRngeXp||||}}
<span id=DmRngeXp></span>
{{var3|DmRngeXp||||}}
<span id=ETStpsXp></span>
{{var3|ETStpsXp||||}}
<span id=LongDrXp></span>
{{var3|LongDrXp||||}}
===Optics/chi in G-space===
<span id=optics></span>
<span id=optics></span>
{{var3|optics||String|Runlevel name|}}
{{var3|optics||String|Runlevel name|}}
Line 209: Line 184:
<span id=Chimod></span>
<span id=Chimod></span>
{{var3|Chimod|None|String|Type of kernel in TDDFT Dyson equation|Do not set this manually - set using the appropriate '''-k''' command line option. Allowed values: IP/Hartree/ALDA/LRC/BSfxc. IP indicates no kernel (independent particle level/RPA without local fields)}}
{{var3|Chimod|None|String|Type of kernel in TDDFT Dyson equation|Do not set this manually - set using the appropriate '''-k''' command line option. Allowed values: IP/Hartree/ALDA/LRC/BSfxc. IP indicates no kernel (independent particle level/RPA without local fields)}}
<span id=NGBlkXd></span>
{{var3|NGBlkXd|RL/Energy|Integer/Real|Number of G-vectors or energy cut off in the screening.|Determines the size of the dielectric matrix in G-space. Needed for inclusion of local field effects, it should be much smaller than the number of G-vectors needed to expand the wavefunctions. It needs careful convergence.}}
<span id=X_Threads></span>
<span id=X_Threads></span>
{{var3|X_Threads||||}}
{{var3|X_Threads||||}}
<span id=DIP_Threads></span>
<span id=DIP_Threads></span>
{{var3|DIP_Threads||||}}
{{var3|DIP_Threads||||}}
<span id=QpntsRXd></span>
{{var3|QpntsRXd|None|Range|Range of indexes of q-points/transferred momenta to be computed.|Set to 1 1 to select just the long wavelength term.}}
<span id=BndsRnXd></span>
{{var3|BndsRnXd|None|Range|Bands range: Specifies the number of bands entering in the sum over states in the RPA response function|It needs several empty states. See also GTermKind variable in order to speed up the convergences.}}
<span id=EnRngeXd></span>
{{var3|EnRngeXd|Energy|Range|Energy range the spectrum is calculated across.|Extremae of the energy range across which optical spectra will be computed.}}
<span id=DmRngeXd></span>
{{var3|DmRngeXd|Energy|Range|Determines the damping used across the requested spectral range.|Typically this is kept constant. If different values are used, the damping at each energy will be interpolated linearly. This can be useful when poor k-point sampling leads to large oscillations at higher energy.}}
<span id=ETStpsXd></span>
{{var3|ETStpsXd|None|Integer|Number of energy steps in computing X|Determines the number of steps in energy the response function/spectrum is computed for in the desired range defined by EnRngeXd. In the case of a full frequency GW the range is fixed by the occupied/empty states included in the calculation, the number of frequency requires a careful check}}
<span id=LongDrXd></span>
{{var3|LongDrXd|Length|Vector|Electric field direction|Pay attention how the system is oriented when treating non 3D systems and choose a direction in the plane/axis where your system lies}}
<span id=XfnQPdb></span>
{{var3|XfnQPdb||||}}
<span id=XfnQP_N></span>
{{var3|XfnQP_N||||}}
<span id=XfnQP_E></span>
{{var3|XfnQP_E||||}}
<span id=XfnQP_Z></span>
{{var3|XfnQP_Z||||}}
<span id=XfnQP_Wv_E></span>
{{var3|XfnQP_Wv_E||||}}
<span id=XfnQP_Wv></span>
{{var3|XfnQP_Wv||||}}
<span id=XfnQP_Wv_dos></span>
{{var3|XfnQP_Wv_dos||||}}
<span id=XfnQP_Wc_E></span>
{{var3|XfnQP_Wc_E||||}}
<span id=XfnQP_Wc></span>
{{var3|XfnQP_Wc||||}}
<span id=XfnQP_Wc_dos></span>
{{var3|XfnQP_Wc_dos||||}}
<span id=NonPDirs></span>
{{var3|NonPDirs||||}}
<span id=ChiLinAlgMod></span>
{{var3|ChiLinAlgMod||||}}
<span id=GrFnTpXd></span>
{{var3|GrFnTpXd||||}}
<span id=DmERefXd></span>
{{var3|DmERefXd||||}}
<span id=CGrdSpXd></span>
{{var3|CGrdSpXd||||}}
<span id=EMStpsXd></span>
{{var3|EMStpsXd||||}}
<span id=DrudeWXd></span>
{{var3|DrudeWXd|Energy|Complex|Drude plasmon energy and inverse lifetime.|}}
<span id=EhEngyXd></span>
{{var3|EhEngyXd||||}}
<span id=DrClassic></span>
{{var3|DrClassic||||}}
<span id=DipApproach></span>
{{var3|DipApproach||||}}
<span id=DipPDirect></span>
{{var3|DipPDirect||||}}
<span id=ShiftedPaths></span>
{{var3|ShiftedPaths||||}}
<span id=Qdirection></span>
{{var3|Qdirection||||}}
<span id=QShiftOrder></span>
{{var3|QShiftOrder||||}}
<span id=DbGdQsize></span>
{{var3|DbGdQsize||||}}
<span id=PAR_def_mode></span>
{{var3|PAR_def_mode||||}}
<span id=X_q_0_CPU></span>
{{var3|X_q_0_CPU||||}}
<span id=X_q_0_ROLEs></span>
{{var3|X_q_0_ROLEs||||}}
<span id=X_q_0_nCPU_LinAlg_INV></span>
{{var3|X_q_0_nCPU_LinAlg_INV||||}}
<span id=X_finite_q_CPU></span>
{{var3|X_finite_q_CPU||||}}
<span id=X_finite_q_ROLEs></span>
{{var3|X_finite_q_ROLEs||||}}
<span id=X_finite_q_nCPU_LinAlg_INV></span>
{{var3|X_finite_q_nCPU_LinAlg_INV||||}}
===Optics/BSE in eh-space===
<span id=bse></span>
{{var3|bse||String|Runlevel name|}}
<span id=K_Threads></span>
{{var3|K_Threads||Integer||}}
<span id=BSEmod></span>
{{var3|BSEmod||||}}
<span id=BSKmod></span>
{{var3|BSKmod||||}}
<span id=BEnRange></span>
{{var3|BEnRange||||}}
<span id=BDmRange></span>
{{var3|BDmRange||||}}
<span id=BEnSteps></span>
{{var3|BEnSteps||||}}
<span id=BLongDir></span>
{{var3|BLongDir||||}}
<span id=BSEBands></span>
{{var3|BSEBands|None|Range|Bands range: Specifies the band states from which the electron-hole basis of the BSE kernel is constructed|Choose few bands close to the Fermi level.}}
<span id=KfnQPdb></span>
{{var3|KfnQPdb|None|String|Database for QP corrections.|From a previous GW calculation. An interpolation of the missing QP-values on the basis of the QP-database is available}}
<span id=KfnQP_N></span>
{{var3|KfnQP_N|None|Integer|Interpolation neighbours?|}}
<span id=KfnQP_E></span>
{{var3|KfnQP_E|eV/None/None|Scissors|QP corrections using a scissor operator and stretching coefficients for the conduction/valence bandwidths.|From a previous GW calculation or experiment.}}
<span id=KfnQP_Z></span>
{{var3|KfnQP_Z||||}}
<span id=KfnQP_Wv_E></span>
{{var3|KfnQP_Wv_E||||}}
<span id=KfnQP_Wv></span>
{{var3|KfnQP_Wv||||}}
<span id=KfnQP_Wv_dos></span>
{{var3|KfnQP_Wv_dos||||}}
<span id=KfnQP_Wc_E></span>
{{var3|KfnQP_Wc_E||||}}
<span id=KfnQP_Wc></span>
{{var3|KfnQP_Wc||||}}
<span id=KfnQP_Wc_dos></span>
{{var3|KfnQP_Wc_dos||||}}
<span id=BoseCut></span>
{{var3|BoseCut||||}}
<span id=DbGdQsize></span>
{{var3|DbGdQsize||||}}
<span id=DipApproach></span>
{{var3|DipApproach||||}}
<span id=DipPDirect></span>
{{var3|DipPDirect||||}}
<span id=ShiftedPaths></span>
{{var3|ShiftedPaths||||}}
<span id=Gauge></span>
{{var3|Gauge||||}}
<span id=NoCondSumRule></span>
{{var3|NoCondSumRule||||}}
<span id=MetDamp></span>
{{var3|MetDamp||||}}
<span id=Reflectivity></span>
{{var3|Reflectivity||||}}
<span id=DrudeWBS></span>
{{var3|DrudeWBS||||}}
<span id=BSEEhEny></span>
{{var3|BSEEhEny||||}}
<span id=BS_CPU></span>
{{var3|BS_CPU||||}}
<span id=BS_ROLEs></span>
{{var3|BS_ROLEs||||}}
<span id=BS_nCPU_LinAlg_INV></span>
{{var3|BS_nCPU_LinAlg_INV||||}}
<span id=BS_nCPU_LinAlg_DIAGO></span>
{{var3|BS_nCPU_LinAlg_DIAGO||||}}
===Bethe Salpeter/TDDFT Kernel===
<span id=LRC_alpha></span>
{{var3|LRC_alpha||||}}
<span id=bsk></span>
{{var3|bsk||||}}
<span id=BSENGexx></span>
{{var3|BSENGexx|RL/Energy|Integer/Real|G-components to be summed in the Exchange part of the BSE kernel, which takes into account the Local-field effects|Small values increase speed. Convergence tests are required.}}
<span id=BSENGBlk></span>
{{var3|BSENGBlk|RL/Energy|Integer/Real|Number of RL-components of the Screened Coulomb Potential matrix W(G,G'), to be included in the sum of the e-h attractive Kernel|Try using the diagonal terms only first (BSresKmod BScplKmod variables); use a smaller number than the dimension of the Screened interaction matrix}}
<span id=WehCpl></span>
{{var3|WehCpl||||}}
<span id=BSSmod></span>
{{var3|BSSmod||||}}
<span id=BSHayTrs></span>
{{var3|BSHayTrs|None|Real|Haydock treshold. Strict(>0)/Average(<0)|}}
<span id=BSSInvMode></span>
{{var3|BSSInvMode||||}}
<span id=BSEPSInvTrs></span>
{{var3|BSEPSInvTrs||||}}
<span id=BSSInvPFratio></span>
{{var3|BSSInvPFratio||||}}

Revision as of 10:59, 30 October 2019

This page gives a brief explanation of the format and meaning for input variables used by Yambo. Check the Units and Format pages for accepted values of each.


All Variables (alphabetical order)

BDmRange BEnRange BEnSteps BLongDir BndsRnXd BndsRnXp BoseCut BoseTemp BS_CPU BS_nCPU_LinAlg_DIAGO
BS_nCPU_LinAlg_INV BS_ROLEs bse BSEBands BSEEhEny BSEmod BSENGBlk BSENGexx BSEPSInvTrs BSHayTrs
bsk BSKmod BSSInvMode BSSInvPFratio BSSmod CGrdSpXd chi ChiLinAlgMod Chimod cohsex
CUTBox CUTCol_test CUTCylLen CUTGeo CUTRadius CUTwsGvec DbGdQsize DbGdQsize DBsFRAGpm DBsIOoff
DIP_Threads DipApproach DipApproach DipPDirect DipPDirect DmERefXd DmRngeXd DmRngeXp DrClassic DrudeWBS
DrudeWXd dScStep DysSolver EhEngyXd ElecTemp Em1Anys em1d em1s EMStpsXd EnRngeXd
EnRngeXp ETStpsXd ETStpsXp ExtendOut EXXRLvcs FFTGvecs Gauge GbndRnge GDamping GDmRnge
GEnRnge GEnSteps GfnQP_E GfnQP_N GfnQP_Wc GfnQP_Wc_dos GfnQP_Wc_E GfnQP_Wv GfnQP_Wv_dos GfnQP_Wv_E
GfnQP_Z GfnQPdb GrFnTpXd GTermEn GTermKind gw0 HF_and_locXC IDEm1Ref IkSigLim IkXLim
K_Threads KfnQP_E KfnQP_N KfnQP_Wc KfnQP_Wc_dos KfnQP_Wc_E KfnQP_Wv KfnQP_Wv_dos KfnQP_Wv_E KfnQP_Z
KfnQPdb LifeTrCG LongDrXd LongDrXp LRC_alpha MaxGvecs MEM_tresh MetDamp Nelectro NewtDchk
NGBlkXd NLogCPUs NoCondSumRule NonPDirs OccTresh OnMassShell optics PAR_def_mode PAR_def_mode PPAPntXp
Qdirection QPerange QPerange QpgFull QPkrange QPkrange QpntsRXd QptCoord QShiftOrder RandGvec
RandQpts Reflectivity rim_cut SE_CPU SE_ROLEs SE_Threads setup ShiftedPaths ShiftedPaths StdoHash
UseNLCC VXCRLvcs WehCpl WFbuffIO X_finite_q_CPU X_finite_q_nCPU_LinAlg_INV X_finite_q_ROLEs X_q_0_CPU X_q_0_nCPU_LinAlg_INV X_q_0_ROLEs
X_Threads XfnQP_E XfnQP_N XfnQP_Wc XfnQP_Wc_dos XfnQP_Wc_E XfnQP_Wv XfnQP_Wv_dos XfnQP_Wv_E XfnQP_Z
XfnQPdb

Global options

Nelectro (Units: , Format: )
Meaning: Electrons number
Tip:

ElecTemp (Units: , Format: )
Meaning: Electronic Temperature
Tip:

BoseTemp (Units: , Format: )
Meaning: Bosonic Temperature
Tip:

OccTresh (Units: , Format: )
Meaning: Occupation treshold (metallic bands)
Tip:

StdoHash (Units: , Format: Integer)
Meaning: Number of hashes in live-timing output
Tip:

DBsIOoff (Units: , Format: String)
Meaning: List of databases not written to disk
Tip: Space-separated list of DB with NO I/O. DB is (DIP,X,HF,COLLs,J,GF,CARRIERs,OBS,W,SC,BS,ALL)

DBsFRAGpm (Units: , Format: String)
Meaning: List of databases to be fragmented
Tip: Space-separated list of +DB to FRAG and -DB to NOT FRAG, where DB is (DIP,X,W,HF,COLLS,K,BS,QINDX,RT,ELP

WFbuffIO (Units: , Format: )
Meaning:
Tip:

MEM_tresh (Units: , Format: )
Meaning: Threshold on traced memory allocations/deallocations
Tip:

NLogCPUs (Units: , Format: )
Meaning:
Tip:

PAR_def_mode (Units: , Format: )
Meaning:
Tip:

FFTGvecs (Units: RL/Energy, Format: Integer/Real)
Meaning: Number of G-vectors or energy cut off for expanding the wavefunctions/FFT transforms
Tip: It needs careful convergence. Determines the memory needed.

Initialization

setup (Units: , Format: String)
Meaning: Runlevel name
Tip:

MaxGvecs (Units: RL/Energy, Format: Integer/Real)
Meaning: Maximum number of G-vectors that can be used by code
Tip:

IkSigLim (Units: Range, Format: Integer )
Meaning: QP K-points indices range
Tip:

IkXLim (Units: , Format: )
Meaning:
Tip:

QptCoord (Units: , Format: )
Meaning:
Tip:

Random integration method and cutoff

rim_cut (Units: , Format: String)
Meaning: Runlevel name
Tip:

RandQpts (Units: RL, Format: Integer)
Meaning: Number of random q-points in the BZ
Tip: It needs convergence: values like 10^6 can be used to ensure convergence.

CUTGeo (Units: None, Format: String)
Meaning: Cutoff geometry
Tip: Allowed values are: "box/cylinder/sphere X/Y/Z/XY...", e.g. "box xy" or "cylinder y".

CUTBox (Units: Length, Format: Vector)
Meaning: Dimensions of box
Tip:

CUTRadius (Units: Length, Format: Real)
Meaning: Sphere/cylinder radius.
Tip:

CUTCylLen (Units: , Format: )
Meaning:
Tip:

CUTwsGvec (Units: , Format: )
Meaning:
Tip:

RandGvec (Units: , Format: )
Meaning:
Tip:

QpgFull (Units: , Format: )
Meaning:
Tip:

Em1Anys (Units: , Format: )
Meaning:
Tip:

IDEm1Ref (Units: , Format: )
Meaning:
Tip:

CUTCol_test (Units: , Format: )
Meaning:
Tip:

Hartree-Fock Self-energy and Vxc

HF_and_locXC (Units: , Format: String)
Meaning: Runlevel name
Tip:

EXXRLvcs (Units: RL/Energy, Format: Integer/Real)
Meaning: Number of G-vectors used in the sum of the exchange self-energy Sx.
Tip: It needs careful convergence: not particularly time consuming, large values can be used to ensure convergence.

VXCRLvcs (Units: , Format: )
Meaning:
Tip:

QPkrange (Units: , Format: )
Meaning:
Tip:

UseNLCC (Units: , Format: )
Meaning:
Tip:

QPerange (Units: , Format: )
Meaning:
Tip:

SE_CPU (Units: , Format: )
Meaning:
Tip:

SE_ROLEs (Units: , Format: )
Meaning:
Tip:

SE_Threads (Units: , Format: )
Meaning:
Tip:

GW

cohsex (Units: , Format: String)
Meaning: Runlevel name
Tip:

gw0 (Units: , Format: String)
Meaning: Runlevel name
Tip:

QPkrange (Units: None, Format: Range)
Meaning: First and last Indexes of kpoints and bands the self energy correction is calculated
Tip: If interested in non consecutive kpoints or bands multiple rows can be also considered

GbndRnge (Units: None, Format: Range)
Meaning: Bands range: Specifies the number of bands entering in the sum over states in the correlation part of the self energy
Tip: It needs several empty states. Single quasiparticle states converges very slowly with respect GbndRnge, energy differences (e.g. gaps) behave better. See also GTermKind variable in order to speed up the convergences.

GDamping (Units: , Format: )
Meaning:
Tip:

dScStep (Units: , Format: )
Meaning:
Tip:

DysSolver (Units: , Format: )
Meaning:
Tip:

LifeTrCG (Units: , Format: )
Meaning:
Tip: Need -l option

GfnQPdb (Units: None, Format: String)
Meaning: Database for QP corrections.
Tip: From a previous GW calculation. An interpolation of the missing QP-values on the basis of the QP-database is available. To be used for a GW self consistent calcuation.

GfnQP_N (Units: , Format: )
Meaning:
Tip:

GfnQP_E (Units: , Format: )
Meaning:
Tip:

GfnQP_Z (Units: , Format: )
Meaning:
Tip:

GfnQP_Wv_E (Units: , Format: )
Meaning:
Tip:

GfnQP_Wv (Units: , Format: )
Meaning:
Tip:

GfnQP_Wv_dos (Units: , Format: )
Meaning:
Tip:

GfnQP_Wc_E (Units: , Format: )
Meaning:
Tip:

GfnQP_Wc (Units: , Format: )
Meaning:
Tip:

GfnQP_Wc_dos (Units: , Format: )
Meaning:
Tip:

GTermKind (Units: None, Format: String)
Meaning: Type of terminator to accelarate onvergence with respect empty states
Tip: Default is "none", possible options are "BG" for the Bruneval-Gonze terminator. See BG[1]

GTermEn (Units: , Format: )
Meaning:
Tip:

NewtDchk (Units: , Format: )
Meaning:
Tip:

ExtendOut (Units: None, Format: Flag)
Meaning: Extended output: Print more quantities in qp output files
Tip: Optional variable (-V qp). Uncomment to activate

OnMassShell (Units: , Format: )
Meaning:
Tip:

QPerange (Units: , Format: )
Meaning:
Tip:

GEnSteps (Units:  ?, Format: )
Meaning:
Tip: -g s

GEnRnge (Units:  ?, Format: )
Meaning:
Tip: -g s

GDmRnge (Units:  ?, Format: )
Meaning:
Tip: -g s

Screening

em1d (Units: , Format: String)
Meaning: Runlevel name
Tip:

em1s (Units: , Format: String)
Meaning: Runlevel name
Tip:

NGBlkXd (Units: RL/Energy, Format: Integer/Real)
Meaning: Number of G-vectors or energy cut off in the screening.
Tip: Determines the size of the dielectric matrix in G-space. Needed for inclusion of local field effects, it should be much smaller than the number of G-vectors needed to expand the wavefunctions. It needs careful convergence.

PPAPntXp (Units: Energy, Format: Real)
Meaning: Plasmon pole Imaginary Energy (Default 1 Ha)
Tip: The self energy in the imaginary axis should be a smooth function so it should not have a strong dependence on this pole energy. Set it at an higher value of the plasmon energy (see EELS spectrum)

BndsRnXp (Units: , Format: )
Meaning:
Tip:

EnRngeXp (Units: , Format: )
Meaning:
Tip:

DmRngeXp (Units: , Format: )
Meaning:
Tip:

ETStpsXp (Units: , Format: )
Meaning:
Tip:

LongDrXp (Units: , Format: )
Meaning:
Tip:

Optics/chi in G-space

optics (Units: , Format: String)
Meaning: Runlevel name
Tip:

chi (Units: , Format: String)
Meaning: Runlevel name
Tip:

Chimod (Units: None, Format: String)
Meaning: Type of kernel in TDDFT Dyson equation
Tip: Do not set this manually - set using the appropriate -k command line option. Allowed values: IP/Hartree/ALDA/LRC/BSfxc. IP indicates no kernel (independent particle level/RPA without local fields)

X_Threads (Units: , Format: )
Meaning:
Tip:

DIP_Threads (Units: , Format: )
Meaning:
Tip:

QpntsRXd (Units: None, Format: Range)
Meaning: Range of indexes of q-points/transferred momenta to be computed.
Tip: Set to 1 1 to select just the long wavelength term.

BndsRnXd (Units: None, Format: Range)
Meaning: Bands range: Specifies the number of bands entering in the sum over states in the RPA response function
Tip: It needs several empty states. See also GTermKind variable in order to speed up the convergences.

EnRngeXd (Units: Energy, Format: Range)
Meaning: Energy range the spectrum is calculated across.
Tip: Extremae of the energy range across which optical spectra will be computed.

DmRngeXd (Units: Energy, Format: Range)
Meaning: Determines the damping used across the requested spectral range.
Tip: Typically this is kept constant. If different values are used, the damping at each energy will be interpolated linearly. This can be useful when poor k-point sampling leads to large oscillations at higher energy.

ETStpsXd (Units: None, Format: Integer)
Meaning: Number of energy steps in computing X
Tip: Determines the number of steps in energy the response function/spectrum is computed for in the desired range defined by EnRngeXd. In the case of a full frequency GW the range is fixed by the occupied/empty states included in the calculation, the number of frequency requires a careful check

LongDrXd (Units: Length, Format: Vector)
Meaning: Electric field direction
Tip: Pay attention how the system is oriented when treating non 3D systems and choose a direction in the plane/axis where your system lies

XfnQPdb (Units: , Format: )
Meaning:
Tip:

XfnQP_N (Units: , Format: )
Meaning:
Tip:

XfnQP_E (Units: , Format: )
Meaning:
Tip:

XfnQP_Z (Units: , Format: )
Meaning:
Tip:

XfnQP_Wv_E (Units: , Format: )
Meaning:
Tip:

XfnQP_Wv (Units: , Format: )
Meaning:
Tip:

XfnQP_Wv_dos (Units: , Format: )
Meaning:
Tip:

XfnQP_Wc_E (Units: , Format: )
Meaning:
Tip:

XfnQP_Wc (Units: , Format: )
Meaning:
Tip:

XfnQP_Wc_dos (Units: , Format: )
Meaning:
Tip:

NonPDirs (Units: , Format: )
Meaning:
Tip:

ChiLinAlgMod (Units: , Format: )
Meaning:
Tip:

GrFnTpXd (Units: , Format: )
Meaning:
Tip:

DmERefXd (Units: , Format: )
Meaning:
Tip:

CGrdSpXd (Units: , Format: )
Meaning:
Tip:

EMStpsXd (Units: , Format: )
Meaning:
Tip:

DrudeWXd (Units: Energy, Format: Complex)
Meaning: Drude plasmon energy and inverse lifetime.
Tip:

EhEngyXd (Units: , Format: )
Meaning:
Tip:

DrClassic (Units: , Format: )
Meaning:
Tip:

DipApproach (Units: , Format: )
Meaning:
Tip:

DipPDirect (Units: , Format: )
Meaning:
Tip:

ShiftedPaths (Units: , Format: )
Meaning:
Tip:

Qdirection (Units: , Format: )
Meaning:
Tip:

QShiftOrder (Units: , Format: )
Meaning:
Tip:

DbGdQsize (Units: , Format: )
Meaning:
Tip:

PAR_def_mode (Units: , Format: )
Meaning:
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X_q_0_CPU (Units: , Format: )
Meaning:
Tip:

X_q_0_ROLEs (Units: , Format: )
Meaning:
Tip:

X_q_0_nCPU_LinAlg_INV (Units: , Format: )
Meaning:
Tip:

X_finite_q_CPU (Units: , Format: )
Meaning:
Tip:

X_finite_q_ROLEs (Units: , Format: )
Meaning:
Tip:

X_finite_q_nCPU_LinAlg_INV (Units: , Format: )
Meaning:
Tip:

Optics/BSE in eh-space

bse (Units: , Format: String)
Meaning: Runlevel name
Tip:

K_Threads (Units: , Format: Integer)
Meaning:
Tip:

BSEmod (Units: , Format: )
Meaning:
Tip:

BSKmod (Units: , Format: )
Meaning:
Tip:

BEnRange (Units: , Format: )
Meaning:
Tip:

BDmRange (Units: , Format: )
Meaning:
Tip:

BEnSteps (Units: , Format: )
Meaning:
Tip:

BLongDir (Units: , Format: )
Meaning:
Tip:

BSEBands (Units: None, Format: Range)
Meaning: Bands range: Specifies the band states from which the electron-hole basis of the BSE kernel is constructed
Tip: Choose few bands close to the Fermi level.

KfnQPdb (Units: None, Format: String)
Meaning: Database for QP corrections.
Tip: From a previous GW calculation. An interpolation of the missing QP-values on the basis of the QP-database is available

KfnQP_N (Units: None, Format: Integer)
Meaning: Interpolation neighbours?
Tip:

KfnQP_E (Units: eV/None/None, Format: Scissors)
Meaning: QP corrections using a scissor operator and stretching coefficients for the conduction/valence bandwidths.
Tip: From a previous GW calculation or experiment.

KfnQP_Z (Units: , Format: )
Meaning:
Tip:

KfnQP_Wv_E (Units: , Format: )
Meaning:
Tip:

KfnQP_Wv (Units: , Format: )
Meaning:
Tip:

KfnQP_Wv_dos (Units: , Format: )
Meaning:
Tip:

KfnQP_Wc_E (Units: , Format: )
Meaning:
Tip:

KfnQP_Wc (Units: , Format: )
Meaning:
Tip:

KfnQP_Wc_dos (Units: , Format: )
Meaning:
Tip:

BoseCut (Units: , Format: )
Meaning:
Tip:

DbGdQsize (Units: , Format: )
Meaning:
Tip:

DipApproach (Units: , Format: )
Meaning:
Tip:

DipPDirect (Units: , Format: )
Meaning:
Tip:

ShiftedPaths (Units: , Format: )
Meaning:
Tip:

Gauge (Units: , Format: )
Meaning:
Tip:

NoCondSumRule (Units: , Format: )
Meaning:
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MetDamp (Units: , Format: )
Meaning:
Tip:

Reflectivity (Units: , Format: )
Meaning:
Tip:

DrudeWBS (Units: , Format: )
Meaning:
Tip:

BSEEhEny (Units: , Format: )
Meaning:
Tip:

BS_CPU (Units: , Format: )
Meaning:
Tip:

BS_ROLEs (Units: , Format: )
Meaning:
Tip:

BS_nCPU_LinAlg_INV (Units: , Format: )
Meaning:
Tip:

BS_nCPU_LinAlg_DIAGO (Units: , Format: )
Meaning:
Tip:

Bethe Salpeter/TDDFT Kernel

LRC_alpha (Units: , Format: )
Meaning:
Tip:

bsk (Units: , Format: )
Meaning:
Tip:

BSENGexx (Units: RL/Energy, Format: Integer/Real)
Meaning: G-components to be summed in the Exchange part of the BSE kernel, which takes into account the Local-field effects
Tip: Small values increase speed. Convergence tests are required.

BSENGBlk (Units: RL/Energy, Format: Integer/Real)
Meaning: Number of RL-components of the Screened Coulomb Potential matrix W(G,G'), to be included in the sum of the e-h attractive Kernel
Tip: Try using the diagonal terms only first (BSresKmod BScplKmod variables); use a smaller number than the dimension of the Screened interaction matrix

WehCpl (Units: , Format: )
Meaning:
Tip:

BSSmod (Units: , Format: )
Meaning:
Tip:

BSHayTrs (Units: None, Format: Real)
Meaning: Haydock treshold. Strict(>0)/Average(<0)
Tip:

BSSInvMode (Units: , Format: )
Meaning:
Tip:

BSEPSInvTrs (Units: , Format: )
Meaning:
Tip:

BSSInvPFratio (Units: , Format: )
Meaning:
Tip:
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