*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: pw2bgw.x / PWscf / Quantum Espresso (version: 6.1) ------------------------------------------------------------------------ Purpose of pw2bgw.x: Converts the output files produced by pw.x to the input files for BerkeleyGW. You cannot use USPP, PAW, or spinors in a pw.x run for BerkeleyGW. You cannot use "K_POINTS gamma" in a pw.x run for BerkeleyGW. Use "K_POINTS { tpiba | automatic | crystal }" even for the Gamma-point calculation. It is recommended to run a pw.x "bands" calculation with "K_POINTS crystal" and a list of k-points produced by kgrid.x, which is a part of BerkeleyGW package (see BerkeleyGW documentation for details). You can also run a pw.x "nscf" calculation instead of "bands", but in this case pw.x may generate more k-points than provided in the input file of pw.x. If this is the case for your calculation you will get errors in BerkeleyGW. Examples showing how to run BerkeleyGW on top of Quantum ESPRESSO including the input files for pw.x and pw2bgw.x are distributed together with the BerkeleyGW package. Structure of the input data: ============================ &INPUT_PW2BGW ... / ======================================================================== NAMELIST: &INPUT_PW2BGW +-------------------------------------------------------------------- Variable: prefix Type: STRING Status: MANDATORY Description: prefix of files saved by program pw.x +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: STRING Default: './' Description: the scratch directory where the massive data-files are written +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: real_or_complex Type: INTEGER Default: 2 Description: 1 | 2 1 for real flavor of BerkeleyGW (for systems with inversion symmetry and time-reversal symmetry) or 2 for complex flavor of BerkeleyGW (for systems without inversion symmetry and time-reversal symmetry) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: symm_type Type: STRING Default: 'cubic' Description: Options are: 'cubic' 'hexagonal' type of crystal system, 'cubic' for space groups 1 ... 142 and 195 ... 230 and 'hexagonal' for space groups 143 ... 194. Only used if ibrav = 0 in a pw.x run. Written to BerkeleyGW WFN, RHO, VXC and VKB files but no longer used (except in SAPO code in BerkeleyGW). You can use the default value for all systems. Don't set to different values in different files for the same system or you will get errors in BerkeleyGW. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wfng_flag Type: LOGICAL Default: .FALSE. Description: write wavefunctions in G-space to BerkeleyGW WFN file +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wfng_file Type: STRING Default: 'WFN' Description: name of BerkeleyGW WFN output file. Not used if "wfng_flag" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wfng_kgrid Type: LOGICAL Default: .FALSE. Description: overwrite k-grid parameters in BerkeleyGW WFN file. If pw.x input file contains an explicit list of k-points, the k-grid parameters in the output of pw.x will be set to zero. Since sigma and absorption in BerkeleyGW both need to know the k-grid dimensions, we patch these parameters into BerkeleyGW WFN file +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wfng_nk1 Type: INTEGER Default: 0 Description: number of k-points along b_1 reciprocal lattice vector. Not used if "wfng_kgrid" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wfng_nk2 Type: INTEGER Default: 0 Description: number of k-points along b_2 reciprocal lattice vector. Not used if "wfng_kgrid" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wfng_nk3 Type: INTEGER Default: 0 Description: number of k-points along b_3 reciprocal lattice vector. Not used if "wfng_kgrid" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wfng_dk1 Type: REAL Default: 0.0 Description: k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step) along b_1 reciprocal lattice vector. Not used if "wfng_kgrid" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wfng_dk2 Type: REAL Default: 0.0 Description: k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step) along b_2 reciprocal lattice vector. Not used if "wfng_kgrid" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wfng_dk3 Type: REAL Default: 0.0 Description: k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step) along b_3 reciprocal lattice vector. Not used if "wfng_kgrid" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wfng_occupation Type: LOGICAL Default: .FALSE. Description: overwrite occupations in BerkeleyGW WFN file +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wfng_nvmin Type: INTEGER Default: 0 Description: index of the lowest occupied band (normally = 1). Not used if "wfng_occupation" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wfng_nvmax Type: INTEGER Default: 0 Description: index of the highest occupied band (normally = number of occupied bands). Not used if "wfng_occupation" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rhog_flag Type: LOGICAL Default: .FALSE. Description: write charge density in G-space to BerkeleyGW RHO file. Only used for the GPP model in sigma code in BerkeleyGW +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rhog_file Type: STRING Default: 'RHO' Description: name of BerkeleyGW RHO output file. Only used for the GPP model in sigma code in BerkeleyGW. Not used if "rhog_flag" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rhog_nvmin Type: INTEGER Default: 0 Description: index of the lowest band used for calculation of charge density. This is needed if one wants to exclude semicore states from charge density used for the GPP model in sigma code in BerkeleyGW. Make sure to include the same k-points as in scf calculation. Self-consistent charge density is used if rhog_nvmin = 0 and rhog_nvmax = 0. Not used if "rhog_flag" = .FALSE. BEWARE: this feature is highly experimental and may not work at all in parallel, with pools, with spins, etc. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: rhog_nvmax Type: INTEGER Default: 0 Description: index of the highest band used for calculation of charge density. See description of rhog_nvmin for more details +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vxcg_flag Type: LOGICAL Default: .FALSE. Description: write local part of exchange-correlation potential in G-space to BerkeleyGW VXC file. Only used in sigma code in BerkeleyGW, it is recommended to use "vxc_flag" instead +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vxcg_file Type: STRING Default: 'VXC' Description: name of BerkeleyGW VXC output file. Only used in sigma code in BerkeleyGW, it is recommended to use "vxc_flag" instead. Not used if "vxcg_flag" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vxc0_flag Type: LOGICAL Default: .FALSE. Description: write Vxc(G = 0) to text file. Only for testing, not required for BerkeleyGW +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vxc0_file Type: STRING Default: 'vxc0.dat' Description: name of output text file for Vxc(G = 0). Only for testing, not required for BerkeleyGW. Not used if "vxc0_flag" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vxc_flag Type: LOGICAL Default: .FALSE. Description: write matrix elements of exchange-correlation potential to text file. Only used in sigma code in BerkeleyGW +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vxc_file Type: STRING Default: 'vxc.dat' Description: name of output text file for Vxc matrix elements. Only used in sigma code in BerkeleyGW. Not used if "vxc_flag" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vxc_integral Type: STRING Default: 'g' Description: 'g' | 'r' 'g' to compute matrix elements of exchange-correlation potential in G-space. 'r' to compute matrix elements of the local part of exchange-correlation potential in R-space. It is recommended to use 'g'. Not used if "vxc_flag" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vxc_diag_nmin Type: INTEGER Default: 0 Description: minimum band index for diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vxc_diag_nmax Type: INTEGER Default: 0 Description: maximum band index for diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vxc_offdiag_nmin Type: INTEGER Default: 0 Description: minimum band index for off-diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vxc_offdiag_nmax Type: INTEGER Default: 0 Description: maximum band index for off-diagonal Vxc matrix elements. Not used if "vxc_flag" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vxc_zero_rho_core Type: LOGICAL Default: .TRUE. Description: set to .TRUE. to zero out NLCC or to .FALSE. to keep NLCC when computing exchange-correlation potential. This flag has no effect for pseudopotentials without NLCC. BEWARE: setting "vxc_zero_rho_core" to .FALSE. will produce incorrect results. This functionality is only included for testing purposes and is not meant to be used in a production environment +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vscg_flag Type: LOGICAL Default: .FALSE. Description: write local part of self-consistent potential in G-space to BerkeleyGW VSC file. Only used in SAPO code in BerkeleyGW +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vscg_file Type: STRING Default: 'VSC' Description: name of BerkeleyGW VSC output file. Only used in SAPO code in BerkeleyGW. Not used if "vscg_flag" = .FALSE. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vkbg_flag Type: LOGICAL Default: .FALSE. Description: write Kleinman-Bylander projectors in G-space to BerkeleyGW VKB file. Only used in SAPO code in BerkeleyGW +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vkbg_file Type: STRING Default: 'VKB' Description: name of BerkeleyGW VKB output file. Only used in SAPO code in BerkeleyGW. Not used if "vkbg_flag" = .FALSE. +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== This file has been created by helpdoc utility on Fri Mar 03 06:56:20 UTC 2017