Quantum ESPRESO (pw2bgw)
pw2bgw
code input format (pw2bgw.inp
)
! Converts the output files produced by pw.x to the input files for BerkeleyGW. ! Note that `pw2bgw.x` is also distributed and automatically compiled within ! ! the Quantum ESPRESSO package, it cannot be compiled in the BerkeleyGW code ! alone ! ! 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. ! ! Documentation: (unless stated, all flags are optional) &INPUT_PW2BGW ! (mandatory) prefix of files saved by program pw.x prefix = 'si' ! Same as used in the pw.x calculation outdir = '.' ! Set 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) real_or_complex = 2 ! Write wavefunctions in G-space to BerkeleyGW WFN file wfng_flag = .false. ! Name of BerkeleyGW WFN output file. Not used if wfng_flag = .false. wfng_file = 'WFN' ! Overwrite k-grid parameters in BerkeleyGW WFN file. Set this to .true. ! when writing WFN files, or else the k-grid parameters in the output of pw.x ! will be set to zero. wfng_kgrid = .false. ! Number of k-points along the b_1, b_2 and b_3 reciprocal lattice vector, as ! in the first line of kgrid.inp. Not used if wfng_kgrid = .false. wfng_nk1 = 0 wfng_nk2 = 0 wfng_nk3 = 0 ! K-grid offset (e.g. 0.0 unshifted, 0.5 shifted by half a grid step) along ! the b_1, b_2 and b_3 reciprocal lattice vectors. Let dk = second line in ! kgrid.inp, dq = third line in kgrid.inp. Then set wfng_dk1 = dk1 + dk1 * dq1. ! Not used if wfng_kgrid = .false. wfng_dk1 = 0d0 wfng_dk2 = 0d0 wfng_dk3 = 0d0 ! Overwrite occupations in BerkeleyGW WFN file. You will typically not ! need to use this, unless you used smearing in your NSCF calculation, ! which is not recommended. wfng_occupation = .false. ! Index of the lowest occupied band (normally = 1). ! Not used if wfng_occupation = .false. wfng_nvmin = 0 ! Index of the highest occupied band (normally the number of occupied bands). ! Not used if wfng_occupation = .false. wfng_nvmax = 0 ! Write charge density in G-space to BerkeleyGW RHO file. Only used for ! the GPP model in Sigma code in BerkeleyGW. rhog_flag = .false. ! Name of BerkeleyGW RHO output file. Only used for the GPP model in the ! Siga code in BerkeleyGW. Not used if rhog_flag = .false. rhog_file = 'RHO' ! 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. rho_nvmin = 0 ! Index of the highest band used for calculation of charge. ! See description of rhog_nvmin for more details. rho_nvmin = 0 ! Write local part of exchange-correlation potential in G-space to ! BerkeleyGW VXC file. Only used in the Sigma code in BerkeleyGW. vxcg_flag = .false. ! Name of BerkeleyGW VXC output file. Only used in the Sigma ! code in BerkeleyGW. Not used if vxcg_flag = .false. vxcg_file = 'VXC' ! Write matrix elements of exchange-correlation potential to ! text file. Only used in the Sigma code in BerkeleyGW. vxc_flag = .false. ! Name of output text file for Vxc matrix elements. Only used ! in the Sigma code in BerkeleyGW. Not used if vxc_flag = .false. vxc_file = 'vxc.dat' ! Minimum band index for diagonal Vxc matrix elements. ! Not used if vxc_flag = .false. vxc_diag_nmin = 0 ! Maximum band index for diagonal Vxc matrix elements. ! Not used if vxc_flag = .false. vxc_diag_nmax = 0 ! Minimum band index for off-diagonal Vxc matrix elements. ! Not used if vxc_flag = .false. vxc_offdiag_nmin = 0 ! Maximum band index for off-diagonal Vxc matrix elements. ! Not used if vxc_flag = .false. vxc_offdiag_nmax = 0 ! 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. vxc_zero_rho_core = .true. ! Write local part of self-consistent potential in G-space to BerkeleyGW ! VSC file. Only used in the SAPO and ParaBands code in BerkeleyGW. vscg_flag = .false. ! Name of the BerkeleyGW VSC output file. Only used in the SAPO and ! ParaBands codes in BerkeleyGW. Not used if vscg_flag = .false. vscg_file = 'VSC' ! Write the Kleinman-Bylander projectors in G-space to the BerkeleyGW ! VKB file. Only used in the SAPO and ParaBands codes in BerkeleyGW. vkbg_flag = .false. ! Name of the BerkeleyGW VKB output file. Only used in the SAPO and ! ParaBands codes in BerkeleyGW. Not used if vkbg_flag = .false. vkbg_file = 'VKB' /