Commit 3a74be3f authored by gsamsonidze's avatar gsamsonidze

BerkeleyGW interface: updating default parameters and documentation

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10439 c92efa57-630b-4861-b058-cf58834340f0
parent db78b579
...@@ -290,11 +290,13 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw2bg ...@@ -290,11 +290,13 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw2bg
} }
var vxc_zero_rho_core -type LOGICAL { var vxc_zero_rho_core -type LOGICAL {
default { .FALSE. } default { .TRUE. }
info { info {
set to .TRUE. to zero out NLCC or to .FALSE. to keep NLCC when computing set to .TRUE. to zero out NLCC or to .FALSE. to keep NLCC when computing
exchange-correlation potential. For details, see Hybertsen & Louie PRB 34, exchange-correlation potential. This flag has no effect for preudopotentials
5390 (1986), Eq. (38) and discussion afterwards 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
} }
} }
......
...@@ -200,7 +200,7 @@ PROGRAM pw2bgw ...@@ -200,7 +200,7 @@ PROGRAM pw2bgw
vxc_diag_nmax = 0 vxc_diag_nmax = 0
vxc_offdiag_nmin = 0 vxc_offdiag_nmin = 0
vxc_offdiag_nmax = 0 vxc_offdiag_nmax = 0
vxc_zero_rho_core = .FALSE. vxc_zero_rho_core = .TRUE.
vscg_flag = .FALSE. vscg_flag = .FALSE.
vscg_file = 'VSC' vscg_file = 'VSC'
vkbg_flag = .FALSE. vkbg_flag = .FALSE.
......
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