Commit ad52dbee authored by gsamsonidze's avatar gsamsonidze

BerkeleyGW interface: the proper way of treating NLCC.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9417 c92efa57-630b-4861-b058-cf58834340f0
parent 30cd3a76
......@@ -5,12 +5,15 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw2bg
intro {
Converts the output files produced by pw.x to the input files for BerkeleyGW.
You cannot use NLCC, USPP, PAW, or spinors in a pw.x run 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 use NLCC, see Hybertsen & Louie PRB 34, 5390 (1986),
Eq. (38) and discussion afterward.
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).
......
......@@ -254,7 +254,8 @@ PROGRAM pw2bgw
CALL read_file ( )
if (MAX (MAXVAL (ABS (rho_core (:) ) ), MAXVAL (ABS (rhog_core (:) ) ) ) &
.GT. eps12) call errore ( 'pw2bgw', 'BGW cannot use NLCC.', 2 )
.LT. eps12 .AND. ionode) WRITE ( 6, '(1x, &
"WARNING: It is recommended to use NLCC.",/)' )
if (okvan) call errore ( 'pw2bgw', 'BGW cannot use USPP.', 3 )
if (okpaw) call errore ( 'pw2bgw', 'BGW cannot use PAW.', 4 )
if (gamma_only) call errore ( 'pw2bgw', 'BGW cannot use gamma-only run.', 5 )
......@@ -262,6 +263,8 @@ PROGRAM pw2bgw
CALL openfil_pp ( )
if ( ionode ) WRITE ( 6, '("")' )
IF ( wfng_flag ) THEN
output_file_name = TRIM ( outdir ) // '/' // TRIM ( wfng_file )
IF ( ionode ) WRITE ( 6, '(5x,"call write_wfng")' )
......
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