Using VASP

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GGA + U and mag. mom.

Last post by magal « Fri Nov 13, 2009 12:16 pm
Replies: 6
by amoitra » Sat Jun 28, 2008 6:08 am

6 Replies

11592 Views

Last post by magal
Fri Nov 13, 2009 12:16 pm
Cu(111) surface energy

Last post by panda « Thu Nov 12, 2009 10:18 pm
Replies: 4
by physicalattraction » Tue Nov 10, 2009 1:49 pm

4 Replies

8552 Views

Last post by panda
Thu Nov 12, 2009 10:18 pm
How to deal with this problem of the 'magmom'

Last post by forsdan « Thu Nov 12, 2009 8:19 pm
Replies: 1
by VASP001 » Thu Nov 12, 2009 5:23 pm

1 Replies

4728 Views

Last post by forsdan
Thu Nov 12, 2009 8:19 pm
HSE06 and B3LYP calcualtions in VASP 5.*

Last post by chemcomp « Thu Nov 12, 2009 6:31 pm
Replies: 6
by lyzhu » Fri Oct 23, 2009 9:10 pm

6 Replies

14508 Views

Last post by chemcomp
Thu Nov 12, 2009 6:31 pm
How to estimate Curie temperature by VASP?

Last post by spakinfo « Thu Nov 12, 2009 8:55 am
Replies: 2
by spakinfo » Wed Nov 11, 2009 6:52 am

2 Replies

6266 Views

Last post by spakinfo
Thu Nov 12, 2009 8:55 am
Visualize a part of Charge Density

Last post by okuno « Thu Nov 12, 2009 1:26 am
Replies: 3
by okuno » Wed Sep 16, 2009 6:44 am

3 Replies

5503 Views

Last post by okuno
Thu Nov 12, 2009 1:26 am
single point calculation and band structure, HELP!!!

Last post by panda « Wed Nov 11, 2009 6:15 pm
Replies: 1
by panda » Wed Nov 11, 2009 2:17 am

1 Replies

3416 Views

Last post by panda
Wed Nov 11, 2009 6:15 pm
Maximally Localized Wannier functions

Last post by panda « Wed Nov 11, 2009 2:11 am
Replies: 3
by jonbjo » Thu Apr 17, 2008 8:25 am

3 Replies

6473 Views

Last post by panda
Wed Nov 11, 2009 2:11 am
How to get molecular orbitals (eigenvectors)?

Last post by tlchan « Tue Nov 10, 2009 3:15 pm
Replies: 2
by asija » Mon Nov 09, 2009 9:56 am

2 Replies

4410 Views

Last post by tlchan
Tue Nov 10, 2009 3:15 pm
about transition state and frequence

Last post by camilo « Tue Nov 10, 2009 1:09 am
Replies: 3
by fegg7502 » Tue Apr 29, 2008 8:01 am

3 Replies

5162 Views

Last post by camilo
Tue Nov 10, 2009 1:09 am
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

5036 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

6115 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

4060 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

6280 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

5295 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

5347 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

5432 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

3908 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

3552 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

5450 Views

Last post by alberto.trj
Tue Nov 03, 2009 12:28 pm

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