Using VASP

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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

4513 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

2768 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

1698 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

1148 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

2070 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

1772 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

2498 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

2024 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

1292 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

3265 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

1971 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

1164 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

1782 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

2424 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

2325 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

3206 Views

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

Last post by tgakic « Tue Mar 22, 2011 1:17 pm
Replies: 1
by kambiz » Mon Mar 21, 2011 4:15 am

1 Replies

1116 Views

Last post by tgakic
Tue Mar 22, 2011 1:17 pm
Number of jobs at a time - Urgent

Last post by tgakic « Tue Mar 22, 2011 1:03 pm
Replies: 1
by Ramya » Tue Mar 15, 2011 7:31 am

1 Replies

950 Views

Last post by tgakic
Tue Mar 22, 2011 1:03 pm
PBE atomization energy of O2

Last post by marcindulak « Mon Mar 21, 2011 8:21 am
Replies: 3
by marcindulak » Fri Mar 11, 2011 11:23 am

3 Replies

2909 Views

Last post by marcindulak
Mon Mar 21, 2011 8:21 am
Single Point Energy Calculations

Last post by graeme « Sun Mar 20, 2011 4:21 pm
Replies: 4
by lexa » Fri Mar 18, 2011 5:15 pm

4 Replies

5648 Views

Last post by graeme
Sun Mar 20, 2011 4:21 pm

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