Using VASP

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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

3090 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

3041 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

2934 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

4018 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

5021 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

5092 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

3142 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

3107 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

2796 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

2868 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

4632 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

5364 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

12636 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

5070 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

7324 Views

Last post by jhegedus
Wed Jul 16, 2008 6:38 pm
How should I make a POSCAR file using NEB?

Last post by admin « Wed Jul 16, 2008 4:37 pm
Replies: 3
by matylove » Tue Jul 15, 2008 11:54 am

3 Replies

5107 Views

Last post by admin
Wed Jul 16, 2008 4:37 pm
cell volume

Last post by chemical « Wed Jul 16, 2008 1:11 am
Replies: 4
by chemical » Tue Jul 15, 2008 4:47 am

4 Replies

5233 Views

Last post by chemical
Wed Jul 16, 2008 1:11 am
Magnetic moment in an antiferromagnet

Last post by forsdan « Tue Jul 15, 2008 7:35 pm
Replies: 1
by prasen » Tue Jul 15, 2008 7:18 pm

1 Replies

3510 Views

Last post by forsdan
Tue Jul 15, 2008 7:35 pm
Berry phase error

Last post by admin « Tue Jul 15, 2008 1:54 pm
Replies: 1
by brsahu » Tue Jul 15, 2008 2:03 am

1 Replies

4463 Views

Last post by admin
Tue Jul 15, 2008 1:54 pm
Gama-Fe

Last post by rprasad « Mon Jul 14, 2008 4:00 pm
Replies: 4
by rprasad » Tue Jul 08, 2008 9:55 am

4 Replies

4811 Views

Last post by rprasad
Mon Jul 14, 2008 4:00 pm

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