Using VASP

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how to calculate d-band center with DOS calculation?

Last post by lanjh « Wed Apr 11, 2007 1:40 am
Replies: 2
by lanjh » Tue Apr 10, 2007 5:53 am

2 Replies

3316 Views

Last post by lanjh
Wed Apr 11, 2007 1:40 am
NELECT and non-self consistent steps

Last post by admin « Tue Apr 10, 2007 1:58 pm
Replies: 4
by salva » Tue Mar 20, 2007 11:05 pm

4 Replies

3736 Views

Last post by admin
Tue Apr 10, 2007 1:58 pm
Slow convergence

Last post by forsdan « Mon Apr 09, 2007 12:51 pm
Replies: 4
by forsdan » Wed Nov 08, 2006 9:54 am

4 Replies

5967 Views

Last post by forsdan
Mon Apr 09, 2007 12:51 pm
how to fix the movement of two atoms in an arbitrary direction?

Last post by admin « Fri Apr 06, 2007 9:55 am

by admin » Fri Apr 06, 2007 9:55 am

0 Replies

2094 Views

Last post by admin
Fri Apr 06, 2007 9:55 am
..applying gate voltage by electric field...

Last post by admin « Tue Apr 03, 2007 1:02 pm
Replies: 1
by brocks » Mon Apr 02, 2007 10:53 am

1 Replies

3662 Views

Last post by admin
Tue Apr 03, 2007 1:02 pm
"Noise" in the density of states

Last post by admin « Tue Apr 03, 2007 12:57 pm
Replies: 3
by user » Mon Apr 02, 2007 5:55 am

3 Replies

3268 Views

Last post by admin
Tue Apr 03, 2007 12:57 pm
How to change the charge on impurities

Last post by admin « Mon Apr 02, 2007 8:29 am
Replies: 1
by MDrizzle » Sat Mar 31, 2007 4:40 pm

1 Replies

2371 Views

Last post by admin
Mon Apr 02, 2007 8:29 am
GGA tag

Last post by admin « Fri Mar 30, 2007 1:36 pm
Replies: 3
by tgakic » Wed Jan 18, 2006 9:55 am

3 Replies

3383 Views

Last post by admin
Fri Mar 30, 2007 1:36 pm
vasp is not doing anythin....

Last post by admin « Thu Mar 29, 2007 9:28 am
Replies: 4
by kanhere » Fri Mar 16, 2007 8:23 am

4 Replies

5775 Views

Last post by admin
Thu Mar 29, 2007 9:28 am
Positive total energy of an atom

Last post by admin « Thu Mar 29, 2007 9:22 am
Replies: 1
by baknoo » Wed Mar 28, 2007 11:28 am

1 Replies

3377 Views

Last post by admin
Thu Mar 29, 2007 9:22 am
promotion energy

Last post by admin « Thu Mar 29, 2007 9:12 am
Replies: 1
by mukul » Thu Mar 29, 2007 12:44 am

1 Replies

2854 Views

Last post by admin
Thu Mar 29, 2007 9:12 am
How to calculate the charge transfer in VASP?

Last post by Jiaye Li « Wed Mar 28, 2007 9:13 am
Replies: 3
by Anonymous » Fri Sep 17, 2004 1:07 pm

3 Replies

14674 Views

Last post by Jiaye Li
Wed Mar 28, 2007 9:13 am
Step in vacuum potentials

Last post by admin « Tue Mar 27, 2007 1:12 pm
Replies: 1
by des » Fri Mar 23, 2007 5:18 pm

1 Replies

2940 Views

Last post by admin
Tue Mar 27, 2007 1:12 pm
about ismear

Last post by admin « Tue Mar 27, 2007 12:35 pm
Replies: 5
by zhuanghl » Tue Jan 09, 2007 9:17 am

5 Replies

4728 Views

Last post by admin
Tue Mar 27, 2007 12:35 pm
NELECT

Last post by admin « Tue Mar 27, 2007 12:29 pm
Replies: 1
by kca002 » Sun Mar 25, 2007 3:57 pm

1 Replies

3013 Views

Last post by admin
Tue Mar 27, 2007 12:29 pm
elelctronic steps

Last post by admin « Tue Mar 27, 2007 12:15 pm
Replies: 1
by kanhere » Tue Mar 27, 2007 5:49 am

1 Replies

2457 Views

Last post by admin
Tue Mar 27, 2007 12:15 pm
how can I calculate the materials in room temperature

Last post by admin « Mon Mar 26, 2007 12:19 pm
Replies: 1
by hehui » Fri Mar 23, 2007 3:06 am

1 Replies

2647 Views

Last post by admin
Mon Mar 26, 2007 12:19 pm
Combine Splitted Band Structure Calculation?

Last post by admin « Thu Mar 22, 2007 1:11 pm
Replies: 1
by slavik » Wed Mar 21, 2007 6:27 pm

1 Replies

2498 Views

Last post by admin
Thu Mar 22, 2007 1:11 pm
Restrictions on NEDOS?

Last post by admin « Thu Mar 22, 2007 1:04 pm
Replies: 1
by forsdan » Tue Mar 20, 2007 8:57 am

1 Replies

3299 Views

Last post by admin
Thu Mar 22, 2007 1:04 pm
remove electrons from the valence band

Last post by admin « Thu Mar 22, 2007 12:56 pm
Replies: 1
by user » Fri Mar 16, 2007 6:24 pm

1 Replies

2841 Views

Last post by admin
Thu Mar 22, 2007 12:56 pm

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