Using VASP

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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

4857 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

6648 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

4282 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

4679 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

3233 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

4579 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

5023 Views

Last post by bandy
Sat Sep 16, 2006 7:05 am
ternary alloy slab model

Last post by admin « Wed Sep 13, 2006 10:30 am
Replies: 1
by bandy » Mon Sep 11, 2006 7:31 pm

1 Replies

3661 Views

Last post by admin
Wed Sep 13, 2006 10:30 am
Contribution of each atom to total energy-- is it possible ?

Last post by cpp6f « Fri Sep 08, 2006 1:11 pm
Replies: 1
by soumendu » Fri Sep 08, 2006 5:56 am

1 Replies

3910 Views

Last post by cpp6f
Fri Sep 08, 2006 1:11 pm
supercell problem

Last post by bandy « Thu Sep 07, 2006 6:48 pm
Replies: 1
by medivh » Thu Sep 07, 2006 1:01 pm

1 Replies

3783 Views

Last post by bandy
Thu Sep 07, 2006 6:48 pm
problem using PAW

Last post by pradhan « Thu Sep 07, 2006 7:02 am
Replies: 2
by pradhan » Mon Aug 14, 2006 12:44 pm

2 Replies

3975 Views

Last post by pradhan
Thu Sep 07, 2006 7:02 am
lattice parameter problem

Last post by admin « Wed Sep 06, 2006 10:35 am
Replies: 1
by Jiaye Li » Sat Sep 02, 2006 3:21 am

1 Replies

3087 Views

Last post by admin
Wed Sep 06, 2006 10:35 am
how to obtain accurate result for non-magenetic free atom energy

Last post by admin « Wed Sep 06, 2006 10:25 am
Replies: 2
by TING QIN » Tue Aug 15, 2006 11:10 am

2 Replies

3779 Views

Last post by admin
Wed Sep 06, 2006 10:25 am
hard and soft pseudopotential

Last post by admin « Wed Sep 06, 2006 9:44 am
Replies: 1
by bandy » Thu Aug 24, 2006 9:50 pm

1 Replies

4492 Views

Last post by admin
Wed Sep 06, 2006 9:44 am
NVT MD

Last post by graeme « Fri Sep 01, 2006 5:37 pm
Replies: 3
by acharyachethan » Thu Jun 01, 2006 2:54 pm

3 Replies

9417 Views

Last post by graeme
Fri Sep 01, 2006 5:37 pm
Large DOS calculations

Last post by cpp6f « Fri Aug 25, 2006 2:35 pm
Replies: 3
by elj » Wed Aug 23, 2006 12:22 pm

3 Replies

5118 Views

Last post by cpp6f
Fri Aug 25, 2006 2:35 pm
DOS of cluster

Last post by admin « Thu Aug 24, 2006 2:03 pm
Replies: 1
by jialy_25 » Tue Aug 15, 2006 2:39 am

1 Replies

3763 Views

Last post by admin
Thu Aug 24, 2006 2:03 pm
Saving time with NEB

Last post by graeme « Thu Aug 17, 2006 2:14 pm
Replies: 1
by Tyx » Thu Aug 17, 2006 1:22 pm

1 Replies

2998 Views

Last post by graeme
Thu Aug 17, 2006 2:14 pm
SYMMETRIC SLAB

Last post by grassman « Mon Aug 14, 2006 7:50 pm
Replies: 3
by bandy » Thu Aug 10, 2006 5:48 pm

3 Replies

4455 Views

Last post by grassman
Mon Aug 14, 2006 7:50 pm
Zero Point energy

Last post by tjf « Mon Aug 14, 2006 10:20 am
Replies: 1
by des » Sun Aug 13, 2006 9:11 pm

1 Replies

4186 Views

Last post by tjf
Mon Aug 14, 2006 10:20 am

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