scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

BerkeleyGW interface: unsupported combination of parameters (BerkeleyGW Ticket #214) 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11037 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
gsamsonidze 2014-06-08 17:47:35 +00:00
parent 915187a507
commit b16fca6b38
1 changed files with 4 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
PP/src/pw2bgw.f90
View File

@ -280,6 +280,10 @@ PROGRAM pw2bgw
if (okpaw) call errore ( 'pw2bgw', 'BGW cannot use PAW.', 4 )
if (gamma_only) call errore ( 'pw2bgw', 'BGW cannot use gamma-only run.', 5 )
if (nspin == 4) call errore ( 'pw2bgw', 'BGW cannot use spinors.', 6 )
if (real_or_complex == 1 .AND. vxc_flag .AND. vxc_offdiag_nmax > 0) &
call errore ( 'pw2bgw', 'Off-diagonal matrix elements of Vxc ' // &
'with real wavefunctions are not implemented, compute them in ' // &
'Sigma using Vxc(G).', 7)
CALL openfil_pp ( )