Using VASP

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Lattice parameter optimization

Last post by Jiaye Li « Mon Jul 07, 2008 7:53 am
Replies: 2
by Jiaye Li » Thu Jul 03, 2008 12:27 pm

2 Replies

4332 Views

Last post by Jiaye Li
Mon Jul 07, 2008 7:53 am
NEB convergence problem

Last post by Haley « Thu Jul 03, 2008 7:33 am
Replies: 1
by mff7d » Thu Jul 03, 2008 5:33 am

1 Replies

3854 Views

Last post by Haley
Thu Jul 03, 2008 7:33 am
LAECHG tag to get all-electron density

Last post by admin « Wed Jul 02, 2008 1:40 pm
Replies: 2
by ssharifz » Mon Mar 26, 2007 11:00 pm

2 Replies

6145 Views

Last post by admin
Wed Jul 02, 2008 1:40 pm
Visualize wave function

Last post by admin « Wed Jul 02, 2008 1:20 pm
Replies: 1
by abalone » Mon Jun 30, 2008 11:52 pm

1 Replies

2414 Views

Last post by admin
Wed Jul 02, 2008 1:20 pm
About the PBE-PAW potential

Last post by MDrizzle « Tue Jul 01, 2008 5:45 am
Replies: 2
by MDrizzle » Thu Jun 26, 2008 5:26 am

2 Replies

2055 Views

Last post by MDrizzle
Tue Jul 01, 2008 5:45 am
Charge-state effect

Last post by admin « Mon Jun 23, 2008 7:55 pm
Replies: 1
by Amit » Fri Jun 20, 2008 4:49 pm

1 Replies

2235 Views

Last post by admin
Mon Jun 23, 2008 7:55 pm
magnetic moment

Last post by admin « Mon Jun 23, 2008 2:37 pm
Replies: 6
by Gilles » Mon Sep 19, 2005 8:45 am

6 Replies

23815 Views

Last post by admin
Mon Jun 23, 2008 2:37 pm
zero diffusion barrier using NEB

Last post by Tiger-paw « Fri Jun 20, 2008 9:18 pm
Replies: 3
by Tiger-paw » Fri Jun 20, 2008 2:12 am

3 Replies

2049 Views

Last post by Tiger-paw
Fri Jun 20, 2008 9:18 pm
[size=16]T/F Flags in Constrained Optimization: doubts[/size]

Last post by admin « Thu Jun 19, 2008 3:47 pm
Replies: 4
by gpkmohan » Mon Jun 16, 2008 5:18 pm

4 Replies

3381 Views

Last post by admin
Thu Jun 19, 2008 3:47 pm
lm decomposed charge density

Last post by admin « Thu Jun 19, 2008 2:25 pm
Replies: 1
by yuta » Wed Jun 18, 2008 4:56 pm

1 Replies

1852 Views

Last post by admin
Thu Jun 19, 2008 2:25 pm
Oxygen vacancy formation in pyrochlore oxide -- problems with convergence wrt ENCUT

Last post by cwandtj « Thu Jun 19, 2008 6:44 am
Replies: 3
by nymajoak » Wed Jun 04, 2008 5:37 pm

3 Replies

3460 Views

Last post by cwandtj
Thu Jun 19, 2008 6:44 am
call to ZHEGV failed

Last post by job « Wed Jun 18, 2008 6:07 pm
Replies: 1
by linglin » Sun Jun 15, 2008 2:25 pm

1 Replies

2271 Views

Last post by job
Wed Jun 18, 2008 6:07 pm
LDA + U

Last post by Kitaura « Wed Jun 18, 2008 6:03 pm
Replies: 4
by Kitaura » Tue Jun 17, 2008 11:58 am

4 Replies

4255 Views

Last post by Kitaura
Wed Jun 18, 2008 6:03 pm
convergence problem with large magnetic system with impurities

Last post by admin « Tue Jun 17, 2008 12:04 pm
Replies: 3
by okuno » Mon Jun 16, 2008 3:31 pm

3 Replies

3937 Views

Last post by admin
Tue Jun 17, 2008 12:04 pm
Anyone knows VASP 5 release date?

Last post by admin « Mon Jun 16, 2008 9:53 pm
Replies: 1
by chahn » Mon Jun 16, 2008 2:39 pm

1 Replies

1733 Views

Last post by admin
Mon Jun 16, 2008 9:53 pm
interstitial contribution to DOS

Last post by jan « Fri Jun 13, 2008 8:51 am
Replies: 2
by jan » Sat Jun 07, 2008 4:32 am

2 Replies

2059 Views

Last post by jan
Fri Jun 13, 2008 8:51 am
vibrational mode intensities?

Last post by dkersh02 « Thu Jun 12, 2008 8:40 pm
Replies: 3
by dkersh02 » Thu Jun 12, 2008 3:21 am

3 Replies

2545 Views

Last post by dkersh02
Thu Jun 12, 2008 8:40 pm
Accuracy vs. Nb of processors (2)

Last post by forsdan « Thu Jun 12, 2008 7:26 pm
Replies: 5
by pmignon » Fri Jun 06, 2008 5:33 pm

5 Replies

2981 Views

Last post by forsdan
Thu Jun 12, 2008 7:26 pm
Two questions about MD in VASP

Last post by admin « Thu Jun 12, 2008 7:14 pm
Replies: 1
by fanghz » Thu Jun 12, 2008 6:00 pm

1 Replies

2020 Views

Last post by admin
Thu Jun 12, 2008 7:14 pm
Question on magnetic moment

Last post by Jiaye Li « Thu Jun 12, 2008 7:05 am
Replies: 2
by Jiaye Li » Wed Jun 11, 2008 5:18 pm

2 Replies

1823 Views

Last post by Jiaye Li
Thu Jun 12, 2008 7:05 am

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