mirror of https://gitlab.com/QEF/q-e.git
387 lines
16 KiB
Plaintext
387 lines
16 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
|
|
|
------------------------------------------------------------------------
|
|
INPUT FILE DESCRIPTION
|
|
|
|
Program: pw2bgw.x / PWscf / Quantum ESPRESSO (version: 7.3.1)
|
|
------------------------------------------------------------------------
|
|
|
|
|
|
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 Dec 15 09:55:22 CET 2023
|