Using VASP

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optimization

Last post by admin « Tue Aug 26, 2008 10:43 am
Replies: 1
by linglin » Tue Aug 26, 2008 2:12 am

1 Replies

1487 Views

Last post by admin
Tue Aug 26, 2008 10:43 am
Static calculation doesn't yield a close result to the previous relaxation run.

Last post by forsdan « Fri Aug 22, 2008 5:18 am
Replies: 1
by mikehp » Thu Aug 21, 2008 9:58 pm

1 Replies

2469 Views

Last post by forsdan
Fri Aug 22, 2008 5:18 am
Relaxation at different energy cutoffs

Last post by admin « Mon Aug 18, 2008 12:41 pm
Replies: 1
by physicalattraction » Thu Aug 14, 2008 12:33 pm

1 Replies

1660 Views

Last post by admin
Mon Aug 18, 2008 12:41 pm
how to prepare a poscar file for dug molecules.

Last post by fullerene « Fri Aug 15, 2008 4:14 pm
Replies: 3
by gaurav » Fri Aug 01, 2008 1:14 pm

3 Replies

2560 Views

Last post by fullerene
Fri Aug 15, 2008 4:14 pm
Explicit k-points for older VASP version

Last post by mrm « Wed Aug 13, 2008 8:33 pm
Replies: 2
by mrm » Thu Aug 07, 2008 11:17 pm

2 Replies

1764 Views

Last post by mrm
Wed Aug 13, 2008 8:33 pm
Work function on metal oxide surface

Last post by alex « Wed Aug 13, 2008 8:12 pm
Replies: 4
by Jiaye Li » Sun Jun 15, 2008 8:28 am

4 Replies

4173 Views

Last post by alex
Wed Aug 13, 2008 8:12 pm
Form of LDA and GGA

Last post by admin « Wed Aug 13, 2008 9:08 am
Replies: 1
by jhlee » Wed Aug 13, 2008 1:21 am

1 Replies

1988 Views

Last post by admin
Wed Aug 13, 2008 9:08 am
Charge system

Last post by admin « Tue Aug 12, 2008 9:56 am
Replies: 1
by wcwang » Thu Aug 07, 2008 3:18 pm

1 Replies

1482 Views

Last post by admin
Tue Aug 12, 2008 9:56 am
A question about the US-Potential

Last post by MDrizzle « Tue Aug 12, 2008 4:11 am
Replies: 2
by MDrizzle » Sun Aug 10, 2008 10:13 am

2 Replies

1679 Views

Last post by MDrizzle
Tue Aug 12, 2008 4:11 am
Noncollinear relaxation

Last post by admin « Mon Aug 11, 2008 3:16 pm
Replies: 1
by faerie » Mon Aug 11, 2008 11:28 am

1 Replies

1913 Views

Last post by admin
Mon Aug 11, 2008 3:16 pm
Ion exchange in zeolitic systems

Last post by admin « Mon Aug 11, 2008 10:04 am
Replies: 1
by Anjaiah » Mon Aug 04, 2008 9:37 am

1 Replies

1404 Views

Last post by admin
Mon Aug 11, 2008 10:04 am
NEB calculation

Last post by forsdan « Wed Aug 06, 2008 5:50 pm
Replies: 1
by rghomari » Wed Aug 06, 2008 5:10 pm

1 Replies

1616 Views

Last post by forsdan
Wed Aug 06, 2008 5:50 pm
Spin Orbit Coupling

Last post by admin « Wed Aug 06, 2008 12:14 pm
Replies: 1
by vaspfan » Thu Jul 31, 2008 12:48 pm

1 Replies

1742 Views

Last post by admin
Wed Aug 06, 2008 12:14 pm
dos of CNT

Last post by admin « Wed Aug 06, 2008 12:11 pm
Replies: 1
by crajesh » Wed Jul 30, 2008 5:26 am

1 Replies

1529 Views

Last post by admin
Wed Aug 06, 2008 12:11 pm
no electronic convergence, even with ICHARG=12

Last post by admin « Wed Aug 06, 2008 11:56 am
Replies: 2
by rgc » Mon Jul 28, 2008 3:55 pm

2 Replies

2211 Views

Last post by admin
Wed Aug 06, 2008 11:56 am
NEB error: REAL_OPTLAY

Last post by admin « Wed Aug 06, 2008 11:50 am
Replies: 1
by lighthearted » Mon Jul 28, 2008 12:43 pm

1 Replies

3680 Views

Last post by admin
Wed Aug 06, 2008 11:50 am
spin polarized calculation

Last post by jelenajelic « Tue Aug 05, 2008 7:58 pm
Replies: 2
by jelenajelic » Tue Jul 29, 2008 9:18 pm

2 Replies

3179 Views

Last post by jelenajelic
Tue Aug 05, 2008 7:58 pm
Is it possible to induce a test magnetic moment which is not allowed to relax?

Last post by forsdan « Tue Aug 05, 2008 5:19 pm
Replies: 1
by xwzhang » Tue Aug 05, 2008 4:48 pm

1 Replies

1569 Views

Last post by forsdan
Tue Aug 05, 2008 5:19 pm
When calculating the Elastic constant, should the atom positions relax or not?

Last post by forsdan « Tue Aug 05, 2008 5:13 pm
Replies: 1
by xwzhang » Tue Aug 05, 2008 4:54 pm

1 Replies

1627 Views

Last post by forsdan
Tue Aug 05, 2008 5:13 pm
Hi:) Is there a clever way to set NBANDS automatically?

Last post by forsdan « Tue Aug 05, 2008 5:02 pm
Replies: 1
by xwzhang » Tue Aug 05, 2008 4:44 pm

1 Replies

1465 Views

Last post by forsdan
Tue Aug 05, 2008 5:02 pm

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