Dear Dr. Graeme,
I was able to compile VASP with UT codes. However on running a dimer calculation, it performs well until the end of the 1st electronic optimization step. I can see that the electronic structure has converged, however it doesn't start updating the ions and move to the next ionic ...
Search found 3 matches
- Mon Jul 22, 2013 5:32 pm
- Forum: VTSTTools
- Topic: Dimer Method: Empty DIMCAR, no CENTCAR, no NEWMODECAR
- Replies: 5
- Views: 15061
- Tue Jul 02, 2013 6:21 pm
- Forum: VTSTTools
- Topic: Dimer Method: Empty DIMCAR, no CENTCAR, no NEWMODECAR
- Replies: 5
- Views: 15061
Re: Dimer Method: Empty DIMCAR, no CENTCAR, no NEWMODECAR
Never mind, I saw an update in the VTST3 codes section. I will try implement that
viewtopic.php?f=2&t=1285
viewtopic.php?f=2&t=1285
- Tue Jul 02, 2013 6:12 pm
- Forum: VTSTTools
- Topic: Dimer Method: Empty DIMCAR, no CENTCAR, no NEWMODECAR
- Replies: 5
- Views: 15061
Re: Dimer Method: Empty DIMCAR, no CENTCAR, no NEWMODECAR
Hi,
I am also facing the same issue. VASP was compiled with VTST version 3.0b, and when I grep "VTST" OUTCAR, I get the compilation version and date. A DIMCAR is created, however no output seems to be printing to the file.
Were you able to resolve this issue?
Regards,
I am also facing the same issue. VASP was compiled with VTST version 3.0b, and when I grep "VTST" OUTCAR, I get the compilation version and date. A DIMCAR is created, however no output seems to be printing to the file.
Were you able to resolve this issue?
Regards,