Using VASP

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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

4133 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

3744 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

4364 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

4808 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

3621 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

3983 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

4082 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

3902 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

5372 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

5976 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

6408 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

4018 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

4009 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

3674 Views

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

Last post by forsdan « Wed Jul 30, 2008 6:23 am
Replies: 1
by chemical » Wed Jul 30, 2008 12:12 am

1 Replies

3770 Views

Last post by forsdan
Wed Jul 30, 2008 6:23 am
Lattice parameter change for bulk modulus?

Last post by Jiaye Li « Thu Jul 24, 2008 10:08 am
Replies: 2
by kundog00 » Thu Jul 03, 2008 3:45 pm

2 Replies

5935 Views

Last post by Jiaye Li
Thu Jul 24, 2008 10:08 am
What are the units in OUTCAR file ? (Some of them are not given.)

Last post by jhegedus « Wed Jul 23, 2008 1:51 am
Replies: 2
by jhegedus » Thu Jul 17, 2008 4:11 pm

2 Replies

6562 Views

Last post by jhegedus
Wed Jul 23, 2008 1:51 am
Positive "free energy" in OUTCAR

Last post by Borninger « Mon Jul 21, 2008 2:27 pm
Replies: 10
by Borninger » Tue Jul 15, 2008 3:11 pm

10 Replies

16722 Views

Last post by Borninger
Mon Jul 21, 2008 2:27 pm
Units in CONTCAR

Last post by admin « Thu Jul 17, 2008 5:05 pm
Replies: 3
by pmignon » Tue Jul 15, 2008 2:27 pm

3 Replies

6476 Views

Last post by admin
Thu Jul 17, 2008 5:05 pm
core level shift (XPS spectra) & electrostatic potential at core question

Last post by jhegedus « Wed Jul 16, 2008 6:38 pm
Replies: 2
by jhegedus » Wed Jul 16, 2008 1:06 am

2 Replies

8667 Views

Last post by jhegedus
Wed Jul 16, 2008 6:38 pm

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