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
}
var vxc_zero_rho_core -type LOGICAL {
default { .FALSE. }
default { .TRUE. }
info {
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,
5390 (1986), Eq. (38) and discussion afterwards
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
}
}
......
......@@ -200,7 +200,7 @@ PROGRAM pw2bgw
vxc_diag_nmax = 0
vxc_offdiag_nmin = 0
vxc_offdiag_nmax = 0
vxc_zero_rho_core = .FALSE.
vxc_zero_rho_core = .TRUE.
vscg_flag = .FALSE.
vscg_file = 'VSC'
vkbg_flag = .FALSE.
......
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