Using VASP

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Hi. Question about describing O2 molecule with different charges.

Last post by admin « Wed Oct 18, 2006 3:24 pm
Replies: 1
by Chan-Woo Lee » Wed Oct 04, 2006 7:17 pm

1 Replies

5997 Views

Last post by admin
Wed Oct 18, 2006 3:24 pm
LORBIT: What's the coordinate frame?

Last post by admin « Wed Oct 18, 2006 3:16 pm
Replies: 1
by hra » Wed Oct 04, 2006 2:41 pm

1 Replies

5743 Views

Last post by admin
Wed Oct 18, 2006 3:16 pm
Band structure calculating error

Last post by user « Wed Oct 18, 2006 4:11 am
Replies: 3
by anin » Tue Oct 17, 2006 12:29 pm

3 Replies

9627 Views

Last post by user
Wed Oct 18, 2006 4:11 am
Ce2O3 problem

Last post by alex « Mon Oct 16, 2006 1:55 pm
Replies: 6
by christine1201 » Thu Aug 31, 2006 9:19 am

6 Replies

13338 Views

Last post by alex
Mon Oct 16, 2006 1:55 pm
Why work function varies with SIGMA ?

Last post by des « Thu Oct 12, 2006 8:57 am
Replies: 2
by des » Mon Aug 21, 2006 9:45 pm

2 Replies

6662 Views

Last post by des
Thu Oct 12, 2006 8:57 am
Wigner-Seitz cell drawing program

Last post by job « Tue Oct 10, 2006 9:32 am
Replies: 1
by bandy » Tue Oct 10, 2006 3:33 am

1 Replies

6592 Views

Last post by job
Tue Oct 10, 2006 9:32 am
surface phase diagram

Last post by jcconesa « Sat Oct 07, 2006 4:56 pm
Replies: 5
by bandy » Tue Sep 26, 2006 9:30 pm

5 Replies

9963 Views

Last post by jcconesa
Sat Oct 07, 2006 4:56 pm
about the stess and force

Last post by lanjh « Sat Oct 07, 2006 6:14 am
Replies: 6
by lanjh » Fri Sep 22, 2006 1:36 pm

6 Replies

10414 Views

Last post by lanjh
Sat Oct 07, 2006 6:14 am
SMASS>=0,

Last post by edurgun « Tue Oct 03, 2006 12:54 pm
Replies: 1
by yilmaz » Wed Sep 13, 2006 9:06 pm

1 Replies

7097 Views

Last post by edurgun
Tue Oct 03, 2006 12:54 pm
How to plot the projected bulk band of semiconductor surface?

Last post by admin « Tue Oct 03, 2006 9:11 am
Replies: 1
by orlando » Sat Sep 30, 2006 1:17 am

1 Replies

5599 Views

Last post by admin
Tue Oct 03, 2006 9:11 am
How to calculate the DOS of one layer of the cluster

Last post by admin « Tue Sep 26, 2006 11:49 am
Replies: 3
by lanjh » Fri Sep 22, 2006 1:29 pm

3 Replies

7700 Views

Last post by admin
Tue Sep 26, 2006 11:49 am
UO2 DOS INCAR file

Last post by admin « Tue Sep 26, 2006 11:43 am
Replies: 1
by pankajnerikar » Mon Sep 18, 2006 7:25 pm

1 Replies

6913 Views

Last post by admin
Tue Sep 26, 2006 11:43 am
Phonon Calc at Gamma

Last post by admin « Tue Sep 26, 2006 11:35 am
Replies: 8
by Tiger-paw » Sun Dec 04, 2005 9:27 pm

8 Replies

14436 Views

Last post by admin
Tue Sep 26, 2006 11:35 am
IBRION=3 : how to choose alpha (POTIM) and mu (SMASS) ?

Last post by admin « Tue Sep 26, 2006 11:22 am
Replies: 1
by lahaye » Tue Sep 26, 2006 7:33 am

1 Replies

7315 Views

Last post by admin
Tue Sep 26, 2006 11:22 am
Choosing ENCUT, according to VASP Guide

Last post by tjf « Sun Sep 24, 2006 12:36 pm
Replies: 3
by lahaye » Thu Sep 21, 2006 8:02 am

3 Replies

10631 Views

Last post by tjf
Sun Sep 24, 2006 12:36 pm
How do I surface force constant from bulk force constants?

Last post by tjf « Fri Sep 22, 2006 4:40 pm
Replies: 4
by nfs21cn » Tue Sep 05, 2006 2:18 am

4 Replies

8538 Views

Last post by tjf
Fri Sep 22, 2006 4:40 pm
Negative entropy while relaxing metalic system ?!?

Last post by lahaye « Wed Sep 20, 2006 1:57 pm
Replies: 3
by lahaye » Tue Jul 25, 2006 7:59 am

3 Replies

8264 Views

Last post by lahaye
Wed Sep 20, 2006 1:57 pm
ISMEAR=-3; SMEARINGS=ISMEAR1 SIGMA1 ISMEAR2 SIGMA2 ...

Last post by admin « Tue Sep 19, 2006 7:51 am
Replies: 1
by bandy » Mon Sep 18, 2006 12:42 am

1 Replies

5654 Views

Last post by admin
Tue Sep 19, 2006 7:51 am
any practical COOP reference?

Last post by sondon « Sun Sep 17, 2006 11:53 am
Replies: 2
by sondon » Sun Sep 03, 2006 2:58 pm

2 Replies

7417 Views

Last post by sondon
Sun Sep 17, 2006 11:53 am
Entropy

Last post by bandy « Sat Sep 16, 2006 7:05 am
Replies: 1
by Natasha Galea » Mon Sep 11, 2006 10:16 pm

1 Replies

7534 Views

Last post by bandy
Sat Sep 16, 2006 7:05 am

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