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Solid and gas phase energies for Acetic Acid

Last post by alex « Mon Jul 19, 2010 6:29 am
Replies: 3
by CStar » Fri Jul 16, 2010 10:56 am

3 Replies

7848 Views

Last post by alex
Mon Jul 19, 2010 6:29 am
why CHG file changes when I set ICHARG=11

Last post by castella « Thu Jul 15, 2010 6:10 pm
Replies: 4
by zj » Tue May 17, 2005 1:31 pm

4 Replies

9426 Views

Last post by castella
Thu Jul 15, 2010 6:10 pm
LEPSILON vs LOPTICS

Last post by wahyu « Thu Jul 15, 2010 2:27 pm
Replies: 1
by dekoning » Fri Apr 09, 2010 8:07 pm

1 Replies

5561 Views

Last post by wahyu
Thu Jul 15, 2010 2:27 pm
Result different for different K mesh and different between self consistent and non self consistent

Last post by hatdau « Mon Jul 12, 2010 4:29 pm
Replies: 1
by hatdau » Thu Jul 08, 2010 2:37 pm

1 Replies

4522 Views

Last post by hatdau
Mon Jul 12, 2010 4:29 pm
ERROR for HSE simulation: LAPACK: Routine ZTRTRI failed! 1

Last post by admin « Thu Jul 01, 2010 9:21 am
Replies: 1
by fzcsydl » Tue May 25, 2010 11:41 pm

1 Replies

4950 Views

Last post by admin
Thu Jul 01, 2010 9:21 am
Error comes for Spin-Orbit calculation

Last post by admin « Thu Jul 01, 2010 7:26 am
Replies: 1
by Arti » Wed Jun 30, 2010 7:01 pm

1 Replies

4697 Views

Last post by admin
Thu Jul 01, 2010 7:26 am
manual: Molecular Dynamics

Last post by forsdan « Wed Jun 30, 2010 8:40 am
Replies: 1
by asija » Wed Jun 30, 2010 8:26 am

1 Replies

4383 Views

Last post by forsdan
Wed Jun 30, 2010 8:40 am
molybdenum potential problem

Last post by admin « Tue Jun 29, 2010 2:54 pm
Replies: 1
by nfs21cn » Tue Jun 08, 2010 3:23 am

1 Replies

4393 Views

Last post by admin
Tue Jun 29, 2010 2:54 pm
Occupation numbers in PROCAR of spin-polarized calculations

Last post by admin « Tue Jun 29, 2010 2:28 pm
Replies: 1
by quantumncyu » Fri Jun 18, 2010 7:15 am

1 Replies

5460 Views

Last post by admin
Tue Jun 29, 2010 2:28 pm
Why are there two components of phase factors in PROCAR?

Last post by admin « Tue Jun 29, 2010 2:25 pm
Replies: 1
by quantumncyu » Fri Jun 18, 2010 7:32 am

1 Replies

4404 Views

Last post by admin
Tue Jun 29, 2010 2:25 pm
band structure with HSE

Last post by alex « Mon Jun 28, 2010 12:25 pm
Replies: 1
by PCS » Mon Jun 28, 2010 8:28 am

1 Replies

4431 Views

Last post by alex
Mon Jun 28, 2010 12:25 pm
band structure

Last post by forsdan « Thu Jun 24, 2010 1:41 pm
Replies: 1
by kamala » Wed Jun 23, 2010 10:31 am

1 Replies

4433 Views

Last post by forsdan
Thu Jun 24, 2010 1:41 pm
how does VASP decide unit cell structure?

Last post by forsdan « Thu Jun 17, 2010 8:18 am
Replies: 4
by fzcsydl » Tue Jun 15, 2010 5:48 pm

4 Replies

7483 Views

Last post by forsdan
Thu Jun 17, 2010 8:18 am
Wrong stress tensor computed by VASP 4.6?

Last post by forsdan « Sun Jun 06, 2010 8:09 pm
Replies: 1
by maartendft » Sun Jun 06, 2010 5:46 pm

1 Replies

4415 Views

Last post by forsdan
Sun Jun 06, 2010 8:09 pm
K point & Brillouin zone

Last post by oamnehc « Fri Jun 04, 2010 3:43 am
Replies: 2
by chenmy » Thu May 27, 2010 8:09 pm

2 Replies

8002 Views

Last post by oamnehc
Fri Jun 04, 2010 3:43 am
How to continue an interrupted phonon calculation?

Last post by camilo « Thu Jun 03, 2010 9:35 pm
Replies: 2
by Tiger-paw » Thu Sep 21, 2006 3:59 pm

2 Replies

6633 Views

Last post by camilo
Thu Jun 03, 2010 9:35 pm
How does VASP apply a "balancing charge" to a charged unit cell?

Last post by aw95 « Thu Jun 03, 2010 12:08 pm
Replies: 2
by aw95 » Thu May 27, 2010 4:41 pm

2 Replies

5158 Views

Last post by aw95
Thu Jun 03, 2010 12:08 pm
NEB with SOC

Last post by tsemi « Wed Jun 02, 2010 2:26 pm
Replies: 4
by tsemi » Tue Feb 16, 2010 9:32 pm

4 Replies

7196 Views

Last post by tsemi
Wed Jun 02, 2010 2:26 pm
fatal error: bracketing interval incorrect

Last post by admin « Thu May 27, 2010 2:09 pm
Replies: 1
by junjun.yu » Mon May 24, 2010 3:43 pm

1 Replies

23937 Views

Last post by admin
Thu May 27, 2010 2:09 pm
5 Image NEB "internal ERROR RSPHER:running out of buffer" or hang problems

Last post by chris_feigl « Sun May 23, 2010 4:13 am
Replies: 14
by d-farrell2 » Thu Apr 22, 2010 2:24 pm

14 Replies

25356 Views

Last post by chris_feigl
Sun May 23, 2010 4:13 am

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