Using VASP

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equilibrium parameter calculation

Last post by admin « Tue Jul 08, 2008 4:18 pm
Replies: 1
by rghomari » Mon Jul 07, 2008 9:40 pm

1 Replies

1619 Views

Last post by admin
Tue Jul 08, 2008 4:18 pm
EFIELD

Last post by admin « Tue Jul 08, 2008 4:16 pm
Replies: 1
by Borninger » Thu Jul 03, 2008 6:09 pm

1 Replies

1996 Views

Last post by admin
Tue Jul 08, 2008 4:16 pm
Relaxation when a small molecule attached to metal surface

Last post by admin « Tue Jul 08, 2008 4:13 pm
Replies: 1
by Burns » Wed Jul 02, 2008 11:52 am

1 Replies

1984 Views

Last post by admin
Tue Jul 08, 2008 4:13 pm
Bulk Lattice constant:by Fitting or Relaxtion ?

Last post by gpkmohan « Tue Jul 08, 2008 1:55 pm
Replies: 2
by gpkmohan » Mon Jul 07, 2008 7:07 pm

2 Replies

4330 Views

Last post by gpkmohan
Tue Jul 08, 2008 1:55 pm
What is "reduce length" in the stress tensor units?

Last post by hortophilus « Tue Jul 08, 2008 8:59 am
Replies: 2
by hortophilus » Fri Jul 04, 2008 10:29 am

2 Replies

2428 Views

Last post by hortophilus
Tue Jul 08, 2008 8:59 am
Stress Tensor

Last post by pmignon « Mon Jul 07, 2008 9:49 pm
Replies: 2
by pmignon » Mon Jul 07, 2008 3:17 pm

2 Replies

3746 Views

Last post by pmignon
Mon Jul 07, 2008 9:49 pm
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

4629 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

4043 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

6410 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

2556 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

2262 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

2426 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

24645 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

2363 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

3690 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

2023 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

3735 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

2449 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

4604 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

4183 Views

Last post by admin
Tue Jun 17, 2008 12:04 pm

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