Using VASP

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Same final Configurations and different energies

Last post by kambiz « Wed Mar 02, 2011 10:57 pm
Replies: 4
by kambiz » Fri Feb 25, 2011 3:02 am

4 Replies

4766 Views

Last post by kambiz
Wed Mar 02, 2011 10:57 pm
MAGMOM input for different magnetic states

Last post by sankh « Wed Mar 02, 2011 7:48 pm
Replies: 4
by sankh » Sun Feb 27, 2011 12:55 am

4 Replies

9205 Views

Last post by sankh
Wed Mar 02, 2011 7:48 pm
How to calculate different orbital charges?

Last post by peterciencias « Tue Mar 01, 2011 10:12 am
Replies: 2
by peterciencias » Tue Feb 15, 2011 10:08 am

2 Replies

3696 Views

Last post by peterciencias
Tue Mar 01, 2011 10:12 am
why it is not correct?

Last post by alex « Tue Mar 01, 2011 9:44 am
Replies: 9
by ljx2009 » Mon Jun 07, 2010 8:53 am

9 Replies

17317 Views

Last post by alex
Tue Mar 01, 2011 9:44 am
Spin-Orbit-Coupling

Last post by boris « Fri Feb 25, 2011 5:37 pm
Replies: 1
by rrobles » Thu Feb 03, 2011 3:03 pm

1 Replies

4815 Views

Last post by boris
Fri Feb 25, 2011 5:37 pm
Ionic Contribution in BECT of NaF by Berry Phase Method

Last post by kjt0314 « Fri Feb 25, 2011 7:41 am
Replies: 2
by kjt0314 » Mon Jan 17, 2011 3:29 am

2 Replies

3800 Views

Last post by kjt0314
Fri Feb 25, 2011 7:41 am
Chi(q)

Last post by riche « Thu Feb 24, 2011 3:29 pm
Replies: 1
by waaerers » Mon Jan 24, 2011 10:10 am

1 Replies

2609 Views

Last post by riche
Thu Feb 24, 2011 3:29 pm
Negative lattice Vectors and coordinates

Last post by admin « Thu Feb 24, 2011 2:48 pm
Replies: 1
by sankh » Tue Feb 15, 2011 7:47 pm

1 Replies

3737 Views

Last post by admin
Thu Feb 24, 2011 2:48 pm
quick kpoints question

Last post by admin « Thu Feb 24, 2011 2:29 pm
Replies: 1
by lyon0100 » Fri Feb 18, 2011 2:53 am

1 Replies

2895 Views

Last post by admin
Thu Feb 24, 2011 2:29 pm
Valence band maximum

Last post by lexa « Thu Feb 24, 2011 10:36 am
Replies: 3
by lexa » Sat Feb 19, 2011 7:14 pm

3 Replies

8500 Views

Last post by lexa
Thu Feb 24, 2011 10:36 am
vibrational frequency

Last post by alex « Wed Feb 23, 2011 9:21 am
Replies: 5
by apple » Thu Feb 17, 2011 8:37 pm

5 Replies

7169 Views

Last post by alex
Wed Feb 23, 2011 9:21 am
test criteria for vacuum region for surface calculation

Last post by apple « Wed Feb 23, 2011 5:03 am
Replies: 1
by engr1 » Tue Feb 22, 2011 9:58 am

1 Replies

3853 Views

Last post by apple
Wed Feb 23, 2011 5:03 am
average potential

Last post by superyoyo « Tue Feb 22, 2011 8:02 am
Replies: 3
by zsoltrak » Tue Aug 19, 2008 9:21 pm

3 Replies

7193 Views

Last post by superyoyo
Tue Feb 22, 2011 8:02 am
band offset

Last post by Gu Chenjie « Mon Feb 21, 2011 7:55 am
Replies: 2
by priya » Wed May 31, 2006 10:48 am

2 Replies

5646 Views

Last post by Gu Chenjie
Mon Feb 21, 2011 7:55 am
local magnetic moments

Last post by fcossu « Mon Feb 21, 2011 7:54 am
Replies: 3
by mirecek » Wed Apr 27, 2005 11:01 am

3 Replies

5146 Views

Last post by fcossu
Mon Feb 21, 2011 7:54 am
Strange ICHARG=11 Vs ICHARG=1 behavior

Last post by forsdan « Sun Feb 20, 2011 11:13 am
Replies: 5
by jsfilhol » Fri Jul 20, 2007 11:23 am

5 Replies

8002 Views

Last post by forsdan
Sun Feb 20, 2011 11:13 am
GGA+U's convergence

Last post by ngold « Thu Feb 17, 2011 11:26 pm
Replies: 2
by Burns » Tue Jun 08, 2010 12:49 am

2 Replies

3832 Views

Last post by ngold
Thu Feb 17, 2011 11:26 pm
LDA+U problem (band gap not consistent)

Last post by superyoyo « Sun Feb 13, 2011 3:11 am
Replies: 2
by superyoyo » Sat Feb 12, 2011 12:33 pm

2 Replies

6540 Views

Last post by superyoyo
Sun Feb 13, 2011 3:11 am
Extending NEB to other temperatures

Last post by graeme « Tue Feb 08, 2011 3:31 am
Replies: 1
by kambiz » Mon Feb 07, 2011 11:59 pm

1 Replies

3169 Views

Last post by graeme
Tue Feb 08, 2011 3:31 am
DOS

Last post by sankh « Sun Feb 06, 2011 7:26 pm
Replies: 4
by apple » Thu Jan 13, 2011 10:59 pm

4 Replies

8875 Views

Last post by sankh
Sun Feb 06, 2011 7:26 pm

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