Using VASP

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About phonon calculations,

Last post by cwandtj « Thu Jun 04, 2009 1:10 pm
Replies: 2
by cwandtj » Tue Jun 02, 2009 8:12 pm

2 Replies

3812 Views

Last post by cwandtj
Thu Jun 04, 2009 1:10 pm
how calculate the partial charge of atoms in molecule adsorbed on asurface

Last post by yuxiao_zihan « Wed Jun 03, 2009 2:13 pm
Replies: 1
by rghomari » Tue Jun 02, 2009 11:21 pm

1 Replies

3979 Views

Last post by yuxiao_zihan
Wed Jun 03, 2009 2:13 pm
defect induced quadrupole moment in the presence of a dipole moment

Last post by david6477 « Tue Jun 02, 2009 2:32 pm
Replies: 1
by david6477 » Tue Jun 02, 2009 2:06 pm

1 Replies

3925 Views

Last post by david6477
Tue Jun 02, 2009 2:32 pm
Germanium Coulomb interaction U

Last post by giacomo giorgi « Tue Jun 02, 2009 2:46 am
Replies: 1
by giacomo giorgi » Tue May 19, 2009 7:36 am

1 Replies

2953 Views

Last post by giacomo giorgi
Tue Jun 02, 2009 2:46 am
Band Structure with ISPIN=2

Last post by twendler « Thu May 28, 2009 5:01 pm
Replies: 2
by twendler » Wed May 27, 2009 3:25 pm

2 Replies

5505 Views

Last post by twendler
Thu May 28, 2009 5:01 pm
NEB Problem (is my system too large?)

Last post by panda « Tue May 26, 2009 7:01 pm
Replies: 3
by tak » Thu May 21, 2009 6:50 pm

3 Replies

4808 Views

Last post by panda
Tue May 26, 2009 7:01 pm
Cohesion energy calculation

Last post by antoineM « Sun May 24, 2009 10:24 am
Replies: 2
by antoineM » Mon May 18, 2009 2:39 pm

2 Replies

4595 Views

Last post by antoineM
Sun May 24, 2009 10:24 am
can i do cell relaxation with different c/a ratios in VASP?

Last post by crivello « Sat May 23, 2009 5:29 pm
Replies: 2
by linglin » Wed May 20, 2009 1:44 pm

2 Replies

3850 Views

Last post by crivello
Sat May 23, 2009 5:29 pm
some problem about forces on ions in OUTCAR

Last post by tlchan « Thu May 21, 2009 3:43 pm
Replies: 2
by rukai » Wed May 20, 2009 9:04 am

2 Replies

6365 Views

Last post by tlchan
Thu May 21, 2009 3:43 pm
after the NEB calculation, how to determine the value of reaction coordinate?

Last post by tracy « Thu May 21, 2009 2:20 am
Replies: 1
by tracy » Mon May 11, 2009 10:05 pm

1 Replies

3756 Views

Last post by tracy
Thu May 21, 2009 2:20 am
how to relax cell under specific pressure

Last post by linglin « Wed May 20, 2009 1:02 pm
Replies: 5
by linglin » Wed May 20, 2009 9:00 am

5 Replies

7213 Views

Last post by linglin
Wed May 20, 2009 1:02 pm
How to choose smearing method

Last post by yuxiao_zihan « Tue May 19, 2009 10:12 am
Replies: 1
by yuxiao_zihan » Wed Apr 22, 2009 8:21 pm

1 Replies

5023 Views

Last post by yuxiao_zihan
Tue May 19, 2009 10:12 am
Electron occupation above Fermi level

Last post by giacomo giorgi « Mon May 18, 2009 2:43 am
Replies: 1
by mhyman » Fri May 15, 2009 2:38 pm

1 Replies

3578 Views

Last post by giacomo giorgi
Mon May 18, 2009 2:43 am
how to calulate dos of molecular

Last post by panda « Sun May 17, 2009 7:04 pm
Replies: 4
by crazylili » Tue Apr 28, 2009 2:32 am

4 Replies

4913 Views

Last post by panda
Sun May 17, 2009 7:04 pm
optimization of the surface-dye complex

Last post by Danny « Tue May 12, 2009 1:23 am
Replies: 2
by imsam100 » Thu Apr 23, 2009 9:49 am

2 Replies

4267 Views

Last post by Danny
Tue May 12, 2009 1:23 am
convergence problem with single atoms in a cell

Last post by Danny « Tue May 12, 2009 12:56 am
Replies: 5
by Danny » Thu Apr 30, 2009 8:29 pm

5 Replies

5383 Views

Last post by Danny
Tue May 12, 2009 12:56 am
How to calculate the occupation number of the electrons?

Last post by jlrch « Sat May 09, 2009 1:44 am
Replies: 2
by joannase » Thu Apr 23, 2009 1:29 pm

2 Replies

5591 Views

Last post by jlrch
Sat May 09, 2009 1:44 am
SURFACE OXIDE CALCULATIONS - IDIPOL ?

Last post by panda « Sun May 03, 2009 12:14 am
Replies: 1
by jelenajelic » Fri Apr 17, 2009 7:58 am

1 Replies

3431 Views

Last post by panda
Sun May 03, 2009 12:14 am
How do I confirm that the Molecular dynamics run right or wrong?

Last post by panda « Fri May 01, 2009 7:13 pm
Replies: 2
by utpalsarkar » Tue Apr 28, 2009 7:50 am

2 Replies

3867 Views

Last post by panda
Fri May 01, 2009 7:13 pm
what is the appropriate convergence criterium for CI-NEB calculations?

Last post by tracy « Fri May 01, 2009 3:28 pm
Replies: 5
by tracy » Mon Apr 20, 2009 10:34 pm

5 Replies

10214 Views

Last post by tracy
Fri May 01, 2009 3:28 pm

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