Using VASP

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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

3995 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

4120 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

4059 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

2844 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

2664 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

3998 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

2265 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

6227 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

3616 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

2114 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

6086 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

4726 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

14440 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

5680 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

3391 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

2839 Views

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

Last post by forsdan « Sun Oct 18, 2009 8:23 am
Replies: 3
by bossten » Mon Jul 04, 2005 4:10 am

3 Replies

6544 Views

Last post by forsdan
Sun Oct 18, 2009 8:23 am
About the optimization of Nanotube

Last post by sri123 « Wed Oct 14, 2009 9:50 am
Replies: 2
by lanjh » Wed Dec 20, 2006 2:51 am

2 Replies

3535 Views

Last post by sri123
Wed Oct 14, 2009 9:50 am
question about PBE in vasp.4.6 and vasp.4.4

Last post by admin « Wed Oct 14, 2009 7:54 am
Replies: 1
by wenxuan » Tue Oct 13, 2009 12:52 am

1 Replies

2474 Views

Last post by admin
Wed Oct 14, 2009 7:54 am
calculation of binding energy

Last post by admin « Mon Oct 12, 2009 3:25 pm
Replies: 1
by Isha » Wed Apr 01, 2009 7:27 am

1 Replies

2725 Views

Last post by admin
Mon Oct 12, 2009 3:25 pm

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