Using VASP

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HSE06 calculation and band gap of Si

Last post by CStar « Fri Apr 08, 2011 8:48 pm
Replies: 2
by CStar » Fri Apr 08, 2011 12:22 am

2 Replies

8261 Views

Last post by CStar
Fri Apr 08, 2011 8:48 pm
Spurious Electron in the Conduction Band

Last post by sankh « Thu Apr 07, 2011 6:05 am
Replies: 1
by sankh » Wed Apr 06, 2011 8:08 pm

1 Replies

4674 Views

Last post by sankh
Thu Apr 07, 2011 6:05 am
charge on metal ion

Last post by musharaf « Wed Apr 06, 2011 6:02 am
Replies: 2
by musharaf » Tue Mar 29, 2011 8:59 am

2 Replies

5330 Views

Last post by musharaf
Wed Apr 06, 2011 6:02 am
error when using hybrid functionals

Last post by torsb « Tue Apr 05, 2011 3:10 pm
Replies: 2
by Burns » Tue Oct 26, 2010 5:18 am

2 Replies

4284 Views

Last post by torsb
Tue Apr 05, 2011 3:10 pm
Calculation of migration energy using NEB method...

Last post by chenling « Mon Apr 04, 2011 7:08 pm
Replies: 5
by prithwish » Thu Jul 26, 2007 12:21 pm

5 Replies

8063 Views

Last post by chenling
Mon Apr 04, 2011 7:08 pm
The optimized structure of graphene unit cell

Last post by PhyChemKang « Fri Apr 01, 2011 12:08 pm
Replies: 5
by PhyChemKang » Fri Apr 01, 2011 5:21 am

5 Replies

5570 Views

Last post by PhyChemKang
Fri Apr 01, 2011 12:08 pm
Tungsten paw pseudopotentials - positive total energy

Last post by dfcox « Fri Apr 01, 2011 10:28 am
Replies: 1
by dfcox » Thu Mar 24, 2011 12:55 pm

1 Replies

3313 Views

Last post by dfcox
Fri Apr 01, 2011 10:28 am
How to calculate Chemical Shifts

Last post by alex « Fri Apr 01, 2011 6:42 am
Replies: 1
by JohnnyTsien » Thu Mar 31, 2011 7:55 pm

1 Replies

2728 Views

Last post by alex
Fri Apr 01, 2011 6:42 am
How to determine Curie temperature?

Last post by magal « Thu Mar 31, 2011 7:42 am
Replies: 2
by magal » Tue Mar 22, 2011 8:33 am

2 Replies

4174 Views

Last post by magal
Thu Mar 31, 2011 7:42 am
Phonon calculation

Last post by leostorm10 « Wed Mar 30, 2011 5:42 am
Replies: 2
by leostorm10 » Mon Mar 28, 2011 4:30 am

2 Replies

3624 Views

Last post by leostorm10
Wed Mar 30, 2011 5:42 am
Visualize vibrational eigenvectors.

Last post by pkroll « Wed Mar 30, 2011 3:42 am
Replies: 3
by Sharani » Tue Mar 01, 2011 8:32 pm

3 Replies

4675 Views

Last post by pkroll
Wed Mar 30, 2011 3:42 am
Temperature in MD simulation

Last post by pkroll « Wed Mar 30, 2011 3:41 am
Replies: 1
by kmkumar » Tue Mar 22, 2011 1:55 pm

1 Replies

3713 Views

Last post by pkroll
Wed Mar 30, 2011 3:41 am
static calculations

Last post by alex « Tue Mar 29, 2011 7:02 am
Replies: 1
by lqzhang » Sat Mar 26, 2011 3:16 pm

1 Replies

2845 Views

Last post by alex
Tue Mar 29, 2011 7:02 am
Pseudopotential with self-interaction correction

Last post by tholme « Mon Mar 28, 2011 9:49 pm
Replies: 5
by sushil448 » Mon Jul 31, 2006 6:38 am

5 Replies

6295 Views

Last post by tholme
Mon Mar 28, 2011 9:49 pm
MAGMOM in noncollinear calculation

Last post by forsdan « Mon Mar 28, 2011 8:28 pm
Replies: 1
by sunray55 » Fri Mar 25, 2011 1:44 am

1 Replies

3591 Views

Last post by forsdan
Mon Mar 28, 2011 8:28 pm
Pseudopotential choice: differences in adsorption energies

Last post by alex « Fri Mar 25, 2011 7:36 am
Replies: 1
by q365 » Thu Mar 24, 2011 8:55 pm

1 Replies

2630 Views

Last post by alex
Fri Mar 25, 2011 7:36 am
density of state of single-layer graphene

Last post by metosa « Thu Mar 24, 2011 9:13 am
Replies: 1
by PhyChemKang » Wed Mar 23, 2011 10:11 am

1 Replies

3411 Views

Last post by metosa
Thu Mar 24, 2011 9:13 am
Crystall Structure Relax

Last post by jannypan « Thu Mar 24, 2011 8:31 am
Replies: 7
by sant » Tue Mar 15, 2011 4:31 pm

7 Replies

5800 Views

Last post by jannypan
Thu Mar 24, 2011 8:31 am
Structure relaxation

Last post by san « Wed Mar 23, 2011 11:20 am
Replies: 4
by TAT » Thu Jun 04, 2009 1:49 am

4 Replies

5707 Views

Last post by san
Wed Mar 23, 2011 11:20 am
Caulation of oxygen atom with degeneracy/non-degeneracy

Last post by alex « Wed Mar 23, 2011 8:05 am
Replies: 6
by D.Lee » Sat Mar 19, 2011 8:53 am

6 Replies

6704 Views

Last post by alex
Wed Mar 23, 2011 8:05 am

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