INPUT_pw2bgw.def 8.91 KB
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input_description -distribution {Quantum Espresso} -package PWscf -program pw2bgw.x {

    toc {}

    intro {
	Converts the output files produced by pw.x to the input files for BerkeleyGW.

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	You cannot use USPP, PAW, or spinors in a pw.x run for BerkeleyGW.
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	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.

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	It is recommended to run a pw.x "bands" calculation with "K_POINTS crystal"
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	and a list of k-points produced by kgrid.x, which is a part of BerkeleyGW
	package (see BerkeleyGW documentation for details).

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	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.
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	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.
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	Structure of the input data:
	============================

	   &INPUT_PW2BGW
	     ...
	   /
    }

    namelist INPUT_PW2BGW {

	var prefix -type STRING {
	    status { MANDATORY }
	    info {
		prefix of files saved by program pw.x
	    }
	}

	var outdir -type STRING {
	    default { './' }
	    info {
		the scratch directory where the massive data-files are written
	    }
	}

	var real_or_complex -type INTEGER {
	    default { 2 }
	    info {
		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)
	    }
	}

	var symm_type -type STRING {
	    default { 'cubic' }
	    info {
		'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
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		pw.x run. Written to BerkeleyGW WFN, RHO, VXC and VKB files but no longer
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		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.
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	    }
	}

	var wfng_flag -type LOGICAL {
	    default { .FALSE. }
	    info {
		write wavefunctions in G-space to BerkeleyGW WFN file
	    }
	}

	var wfng_file -type STRING {
	    default { 'WFN' }
	    info {
		name of BerkeleyGW WFN output file. Not used if wfng_flag = .FALSE.
	    }
	}

	var wfng_kgrid -type LOGICAL {
	    default { .FALSE. }
	    info {
		overwrite k-grid parameters in BerkeleyGW WFN file.
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		If pw.x input file contains an explicit list of k-points,
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		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
	    }
	}

	var wfng_nk1 -type INTEGER {
	    default { 0 }
	    info {
		number of k-points along b_1 reciprocal lattice vector.
		Not used if wfng_kgrid = .FALSE.
	    }
	}

	var wfng_nk2 -type INTEGER {
	    default { 0 }
	    info {
		number of k-points along b_2 reciprocal lattice vector.
		Not used if wfng_kgrid = .FALSE.
	    }
	}

	var wfng_nk3 -type INTEGER {
	    default { 0 }
	    info {
		number of k-points along b_3 reciprocal lattice vector.
		Not used if wfng_kgrid = .FALSE.
	    }
	}

	var wfng_dk1 -type REAL {
	    default { 0.0 }
	    info {
		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.
	    }
	}

	var wfng_dk2 -type REAL {
	    default { 0.0 }
	    info {
		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.
	    }
	}

	var wfng_dk3 -type REAL {
	    default { 0.0 }
	    info {
		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.
	    }
	}

	var wfng_occupation -type LOGICAL {
	    default { .FALSE. }
	    info {
		overwrite occupations in BerkeleyGW WFN file
	    }
	}

	var wfng_nvmin -type INTEGER {
	    default { 0 }
	    info {
		index of the lowest occupied band (normally = 1).
		Not used if wfng_occupation = .FALSE.
	    }
	}

	var wfng_nvmax -type INTEGER {
	    default { 0 }
	    info {
		index of the highest occupied band (normally = number of occupied bands).
		Not used if wfng_occupation = .FALSE.
	    }
	}

	var rhog_flag -type LOGICAL {
	    default { .FALSE. }
	    info {
		write charge density in G-space to BerkeleyGW RHO file.
		Only used for the GPP model in sigma code in BerkeleyGW
	    }
	}

	var rhog_file -type STRING {
	    default { 'RHO' }
	    info {
		name of BerkeleyGW RHO output file. Only used for the GPP model in sigma
		code in BerkeleyGW. Not used if rhog_flag = .FALSE.
	    }
	}

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	var rhog_nvmin -type INTEGER {
	    default { 0 }
	    info {
		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.
	    }
	}

	var rhog_nvmax -type INTEGER {
	    default { 0 }
	    info {
		index of the highest band used for calculation of charge density. See
		description of rhog_nvmin for more details
	    }
	}

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	var vxcg_flag -type LOGICAL {
	    default { .FALSE. }
	    info {
		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
	    }
	}

	var vxcg_file -type STRING {
	    default { 'VXC' }
	    info {
		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.
	    }
	}

	var vxc0_flag -type LOGICAL {
	    default { .FALSE. }
	    info {
		write Vxc(G = 0) to text file. Only for testing, not required for BerkeleyGW
	    }
	}

	var vxc0_file -type STRING {
	    default { 'vxc0.dat' }
	    info {
		name of output text file for Vxc(G = 0). Only for testing, not required for
		BerkeleyGW. Not used if vxc0_flag = .FALSE.
	    }
	}

	var vxc_flag -type LOGICAL {
	    default { .FALSE. }
	    info {
		write matrix elements of exchange-correlation potential to text file.
		Only used in sigma code in BerkeleyGW
	    }
	}

	var vxc_file -type STRING {
	    default { 'vxc.dat' }
	    info {
		name of output text file for Vxc matrix elements. Only used in sigma code
		in BerkeleyGW. Not used if vxc_flag = .FALSE.
	    }
	}

	var vxc_integral -type STRING {
	    default { 'g' }
	    info {
		'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.
	    }
	}

	var vxc_diag_nmin -type INTEGER {
	    default { 0 }
	    info {
		minimum band index for diagonal Vxc matrix elements. Not used if vxc_flag = .FALSE.
	    }
	}

	var vxc_diag_nmax -type INTEGER {
	    default { 0 }
	    info {
		maximum band index for diagonal Vxc matrix elements. Not used if vxc_flag = .FALSE.
	    }
	}

	var vxc_offdiag_nmin -type INTEGER {
	    default { 0 }
	    info {
		minimum band index for off-diagonal Vxc matrix elements. Not used if vxc_flag = .FALSE.
	    }
	}

	var vxc_offdiag_nmax -type INTEGER {
	    default { 0 }
	    info {
		maximum band index for off-diagonal Vxc matrix elements. Not used if vxc_flag = .FALSE.
	    }
	}

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	var vxc_zero_rho_core -type LOGICAL {
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	    default { .TRUE. }
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	    info {
		set to .TRUE. to zero out NLCC or to .FALSE. to keep NLCC when computing
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		exchange-correlation potential. This flag has no effect for preudopotentials
		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
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	    }
	}

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	var vscg_flag -type LOGICAL {
	    default { .FALSE. }
	    info {
		write local part of self-consistent potential in G-space to
		BerkeleyGW VSC file. Only used in SAPO code in BerkeleyGW
	    }
	}

	var vscg_file -type STRING {
	    default { 'VSC' }
	    info {
		name of BerkeleyGW VSC output file. Only used in SAPO code in BerkeleyGW.
		Not used if vscg_flag = .FALSE.
	    }
	}

	var vkbg_flag -type LOGICAL {
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	    default { .FALSE. }
	    info {
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		write Kleinman-Bylander projectors in G-space to BerkeleyGW VKB file.
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		Only used in SAPO code in BerkeleyGW
	    }
	}

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	var vkbg_file -type STRING {
	    default { 'VKB' }
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	    info {
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		name of BerkeleyGW VKB output file. Only used in SAPO code in BerkeleyGW.
		Not used if vkbg_flag = .FALSE.
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	    }
	}

    }
}