Using VASP

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How TO use B3LYP to compute bandstructrue?

Last post by panda « Mon Nov 09, 2009 4:15 pm
Replies: 2
by deltz » Tue Nov 03, 2009 8:02 pm

2 Replies

4450 Views

Last post by panda
Mon Nov 09, 2009 4:15 pm
Unoccupied states

Last post by asija « Mon Nov 09, 2009 10:06 am
Replies: 3
by asija » Mon Oct 19, 2009 12:12 pm

3 Replies

5314 Views

Last post by asija
Mon Nov 09, 2009 10:06 am
equivalent positions and partial DOS

Last post by panda « Mon Nov 09, 2009 5:12 am
Replies: 2
by panda » Fri Sep 11, 2009 3:45 pm

2 Replies

3541 Views

Last post by panda
Mon Nov 09, 2009 5:12 am
Why 3d xz and yz DOS are not equal?

Last post by panda « Mon Nov 09, 2009 5:09 am
Replies: 5
by blazing » Thu Aug 13, 2009 3:47 pm

5 Replies

5490 Views

Last post by panda
Mon Nov 09, 2009 5:09 am
Trying to calculate the band structure of nanotubes

Last post by lyon0100 « Mon Nov 09, 2009 12:39 am
Replies: 2
by lyon0100 » Sat Oct 31, 2009 3:34 pm

2 Replies

4558 Views

Last post by lyon0100
Mon Nov 09, 2009 12:39 am
STRANGE OCCUPATION BANDS FOR GW0 CALCULATIONS

Last post by giacomo giorgi « Thu Nov 05, 2009 6:30 am
Replies: 3
by giacomo giorgi » Thu Oct 29, 2009 6:39 am

3 Replies

4715 Views

Last post by giacomo giorgi
Thu Nov 05, 2009 6:30 am
why no stdout write out for 01 during NEB?

Last post by graeme « Wed Nov 04, 2009 3:36 pm
Replies: 4
by Tiger-paw » Tue Nov 03, 2009 7:11 am

4 Replies

4753 Views

Last post by graeme
Wed Nov 04, 2009 3:36 pm
Fermi energy in the Band structure calculation

Last post by admin « Tue Nov 03, 2009 4:23 pm
Replies: 1
by zhichengzhong » Mon Nov 02, 2009 3:05 pm

1 Replies

3348 Views

Last post by admin
Tue Nov 03, 2009 4:23 pm
Holmium pseudopotential

Last post by admin « Tue Nov 03, 2009 4:16 pm
Replies: 1
by blazing » Tue Nov 03, 2009 2:16 pm

1 Replies

3089 Views

Last post by admin
Tue Nov 03, 2009 4:16 pm
Uranium ground state configuration

Last post by alberto.trj « Tue Nov 03, 2009 12:28 pm
Replies: 3
by ron » Thu Oct 29, 2009 11:37 am

3 Replies

4609 Views

Last post by alberto.trj
Tue Nov 03, 2009 12:28 pm
NEB calculation always stop at the first step

Last post by Tiger-paw « Mon Nov 02, 2009 1:46 am
Replies: 1
by Tiger-paw » Fri Oct 30, 2009 4:49 am

1 Replies

2689 Views

Last post by Tiger-paw
Mon Nov 02, 2009 1:46 am
vasp gives positive Fermi energy and eigenvalues for ZnO (wurtzeit structrue).

Last post by Modey3 « Fri Oct 30, 2009 7:22 pm
Replies: 4
by cyc99 » Sun Sep 13, 2009 7:39 pm

4 Replies

7071 Views

Last post by Modey3
Fri Oct 30, 2009 7:22 pm
Extracting wave functions

Last post by Modey3 « Fri Oct 30, 2009 6:59 pm
Replies: 3
by nvmedhekar » Tue Aug 25, 2009 3:42 pm

3 Replies

4197 Views

Last post by Modey3
Fri Oct 30, 2009 6:59 pm
about vaccum level

Last post by tlchan « Wed Oct 28, 2009 9:47 pm
Replies: 1
by fegg7502 » Tue Oct 27, 2009 2:02 pm

1 Replies

2527 Views

Last post by tlchan
Wed Oct 28, 2009 9:47 pm
How to retrieve structure files during relaxation?

Last post by VASP001 « Tue Oct 27, 2009 5:20 pm
Replies: 4
by lmiao » Fri Oct 21, 2005 3:11 pm

4 Replies

6866 Views

Last post by VASP001
Tue Oct 27, 2009 5:20 pm
Question regarding MD: ENCUT & SMASS

Last post by VASP001 « Tue Oct 27, 2009 4:45 pm
Replies: 2
by simha » Tue Aug 18, 2009 12:27 pm

2 Replies

5341 Views

Last post by VASP001
Tue Oct 27, 2009 4:45 pm
Fermi energy shift upon change of k-mesh

Last post by physicalattraction « Tue Oct 27, 2009 4:00 pm
Replies: 19
by physicalattraction » Tue Oct 13, 2009 11:48 am
1

2
19 Replies

17243 Views

Last post by physicalattraction
Tue Oct 27, 2009 4:00 pm
GGA+U correction of Si bandgap: contradictions with literature's U and J values. why?

Last post by blazing « Wed Oct 21, 2009 3:41 pm
Replies: 2
by blazing » Wed Oct 21, 2009 1:05 pm

2 Replies

6276 Views

Last post by blazing
Wed Oct 21, 2009 3:41 pm
Some AFM states converge to wrong magnetic states.

Last post by SangLee « Wed Oct 21, 2009 3:33 am
Replies: 2
by SangLee » Wed Aug 26, 2009 1:31 pm

2 Replies

3905 Views

Last post by SangLee
Wed Oct 21, 2009 3:33 am
MD with electric field

Last post by sim « Tue Oct 20, 2009 1:12 am
Replies: 1
by kca002 » Thu May 03, 2007 8:32 pm

1 Replies

3251 Views

Last post by sim
Tue Oct 20, 2009 1:12 am

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