Using VASP

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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

2795 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

1670 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

2527 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

1939 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

6595 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

5040 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

2849 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

5523 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

4332 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

3971 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

5393 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

2715 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

5289 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

2317 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

7011 Views

Last post by sankh
Sun Feb 06, 2011 7:26 pm
VASP overshooting Cell Volume and Lattice constants

Last post by sankh « Sun Feb 06, 2011 1:46 am
Replies: 4
by sankh » Wed Jan 05, 2011 5:53 pm

4 Replies

7892 Views

Last post by sankh
Sun Feb 06, 2011 1:46 am
Calcium potentials

Last post by admin « Fri Feb 04, 2011 3:49 pm

by admin » Fri Feb 04, 2011 3:49 pm

0 Replies

1533 Views

Last post by admin
Fri Feb 04, 2011 3:49 pm
Pulay/Broyden mixing

Last post by admin « Fri Feb 04, 2011 3:35 pm
Replies: 1
by hannathamleena » Fri Jan 14, 2011 3:31 am

1 Replies

2567 Views

Last post by admin
Fri Feb 04, 2011 3:35 pm
NPAR and NSIM affecting the stress tensor

Last post by admin « Fri Feb 04, 2011 3:22 pm
Replies: 1
by tomic » Tue Feb 01, 2011 12:10 am

1 Replies

2126 Views

Last post by admin
Fri Feb 04, 2011 3:22 pm
DOS run warning to be worried or not?

Last post by admin « Fri Feb 04, 2011 3:16 pm
Replies: 1
by sankh » Tue Feb 01, 2011 1:29 am

1 Replies

2822 Views

Last post by admin
Fri Feb 04, 2011 3:16 pm

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