Using VASP

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Bulk Charge State, Correcting for the Supercell charge interaction

Last post by Neutrino « Wed Sep 14, 2011 7:53 pm
Replies: 1
by mff7d » Wed Sep 14, 2011 3:47 am

1 Replies

3207 Views

Last post by Neutrino
Wed Sep 14, 2011 7:53 pm
Gibb's Free energy and Chemical Potential

Last post by vistawanted « Wed Sep 14, 2011 6:10 am
Replies: 2
by sharma » Mon Sep 05, 2011 5:16 am

2 Replies

6870 Views

Last post by vistawanted
Wed Sep 14, 2011 6:10 am
Relaxation of atoms in one direction [MedeA]

Last post by biswaranjandash « Sat Sep 10, 2011 3:42 am
Replies: 2
by biswaranjandash » Wed Aug 31, 2011 8:08 pm

2 Replies

3637 Views

Last post by biswaranjandash
Sat Sep 10, 2011 3:42 am
metal's ion

Last post by sharma « Fri Sep 09, 2011 8:00 am
Replies: 4
by Alice » Fri Sep 02, 2011 2:12 pm

4 Replies

4322 Views

Last post by sharma
Fri Sep 09, 2011 8:00 am
Surface energy calculation

Last post by forsdan « Tue Sep 06, 2011 11:25 pm
Replies: 1
by sharma » Tue Sep 06, 2011 6:55 am

1 Replies

8173 Views

Last post by forsdan
Tue Sep 06, 2011 11:25 pm
Surface Termination

Last post by sharma « Mon Sep 05, 2011 5:47 am
Replies: 2
by sharma » Fri Sep 02, 2011 1:43 pm

2 Replies

3431 Views

Last post by sharma
Mon Sep 05, 2011 5:47 am
How to calculate surface energy of alloy ?

Last post by sharma « Mon Sep 05, 2011 5:03 am
Replies: 2
by weizz » Sun Aug 09, 2009 7:33 am

2 Replies

5443 Views

Last post by sharma
Mon Sep 05, 2011 5:03 am
dipol+quadrupol energy correction too large

Last post by admin « Wed Aug 31, 2011 4:48 pm
Replies: 1
by zsoltrak » Thu Aug 11, 2011 8:28 pm

1 Replies

4043 Views

Last post by admin
Wed Aug 31, 2011 4:48 pm
Negative work function

Last post by admin « Wed Aug 31, 2011 4:46 pm
Replies: 2
by ukponga » Wed Aug 03, 2011 6:09 pm

2 Replies

3767 Views

Last post by admin
Wed Aug 31, 2011 4:46 pm
Total Self Consistent Potential from Medea-VASP

Last post by admin « Wed Aug 31, 2011 4:41 pm
Replies: 1
by ukponga » Wed Aug 03, 2011 4:16 pm

1 Replies

3271 Views

Last post by admin
Wed Aug 31, 2011 4:41 pm
Rotation for local coordinates

Last post by admin « Wed Aug 31, 2011 4:34 pm
Replies: 1
by leostorm10 » Tue Aug 16, 2011 8:11 pm

1 Replies

3676 Views

Last post by admin
Wed Aug 31, 2011 4:34 pm
New functionals and their keywords

Last post by admin « Wed Aug 31, 2011 4:32 pm
Replies: 1
by Dr Vitaly V. G. Chaban » Wed Aug 24, 2011 1:09 am

1 Replies

2666 Views

Last post by admin
Wed Aug 31, 2011 4:32 pm
Relaxing problem for Pd cluster (2atoms)

Last post by admin « Wed Aug 31, 2011 4:29 pm
Replies: 1
by s9811016 » Wed Aug 24, 2011 1:51 pm

1 Replies

3569 Views

Last post by admin
Wed Aug 31, 2011 4:29 pm
A molecule in a large system. Convergence

Last post by admin « Wed Aug 31, 2011 4:26 pm
Replies: 1
by Dr Vitaly V. G. Chaban » Fri Aug 26, 2011 8:03 pm

1 Replies

2582 Views

Last post by admin
Wed Aug 31, 2011 4:26 pm
Why the CHGCAR is negative?

Last post by Danny « Sat Aug 27, 2011 11:32 pm
Replies: 1
by yiranwang » Fri Aug 26, 2011 6:04 am

1 Replies

4037 Views

Last post by Danny
Sat Aug 27, 2011 11:32 pm
problem with phonon calculation with IBRION=8

Last post by rgc « Sat Aug 27, 2011 8:42 pm
Replies: 1
by rgc » Mon Aug 22, 2011 6:42 pm

1 Replies

3289 Views

Last post by rgc
Sat Aug 27, 2011 8:42 pm
How to inter the MAGMOM tag in a noncollinear calculation?

Last post by jlbettis « Thu Aug 25, 2011 8:04 pm
Replies: 3
by mxiangying » Sat Aug 20, 2011 3:04 pm

3 Replies

6656 Views

Last post by jlbettis
Thu Aug 25, 2011 8:04 pm
Why ICHARG=11 also need many electronic loops?

Last post by jlbettis « Tue Aug 23, 2011 7:27 pm
Replies: 1
by gbliu » Wed Aug 17, 2011 7:37 pm

1 Replies

2919 Views

Last post by jlbettis
Tue Aug 23, 2011 7:27 pm
Memory issue for spin-polarized calculation

Last post by alex « Tue Aug 23, 2011 5:42 pm
Replies: 1
by CStar » Tue Aug 23, 2011 5:09 pm

1 Replies

3405 Views

Last post by alex
Tue Aug 23, 2011 5:42 pm
Routine ZPOTRF failed!

Last post by dhfphysics « Mon Aug 22, 2011 9:55 am
Replies: 4
by jlrch » Fri Mar 17, 2006 11:57 am

4 Replies

10022 Views

Last post by dhfphysics
Mon Aug 22, 2011 9:55 am

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