Using VASP

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electron number by integral the DOSCAR

Last post by physicalattraction « Fri Nov 19, 2010 9:36 am
Replies: 1
by xfh00 » Thu Nov 11, 2010 12:13 am

1 Replies

3326 Views

Last post by physicalattraction
Fri Nov 19, 2010 9:36 am
Question on the unit when simulating with the electric field...

Last post by Sonny « Fri Nov 19, 2010 8:32 am
Replies: 1
by yuyaolun » Thu Nov 11, 2010 3:19 am

1 Replies

3868 Views

Last post by Sonny
Fri Nov 19, 2010 8:32 am
symmetry warning in HSE jobs

Last post by alex « Thu Nov 18, 2010 7:33 am
Replies: 3
by apple » Wed Nov 17, 2010 12:13 am

3 Replies

6292 Views

Last post by alex
Thu Nov 18, 2010 7:33 am
HSE calculations-details

Last post by apple « Mon Nov 15, 2010 12:51 am
Replies: 3
by apple » Tue Nov 02, 2010 4:50 pm

3 Replies

4811 Views

Last post by apple
Mon Nov 15, 2010 12:51 am
size of supercell

Last post by forsdan « Sat Nov 13, 2010 11:05 am
Replies: 2
by Isha » Sat Nov 13, 2010 4:53 am

2 Replies

3986 Views

Last post by forsdan
Sat Nov 13, 2010 11:05 am
convergence

Last post by apple « Fri Nov 12, 2010 8:42 pm
Replies: 2
by apple » Fri Nov 12, 2010 12:04 am

2 Replies

3527 Views

Last post by apple
Fri Nov 12, 2010 8:42 pm
INCAR file for tddft using vasp 5.2??

Last post by metosa « Fri Nov 12, 2010 8:12 pm
Replies: 1
by jjhskang » Fri Nov 12, 2010 2:54 am

1 Replies

4390 Views

Last post by metosa
Fri Nov 12, 2010 8:12 pm
How to define POSCAR file for Defects !

Last post by mm05b028 « Thu Nov 11, 2010 4:00 pm
Replies: 2
by mm05b028 » Wed Nov 10, 2010 3:24 pm

2 Replies

4710 Views

Last post by mm05b028
Thu Nov 11, 2010 4:00 pm
VBM problem

Last post by bruent « Tue Nov 09, 2010 4:06 am
Replies: 2
by bruent » Mon Nov 08, 2010 9:19 am

2 Replies

3632 Views

Last post by bruent
Tue Nov 09, 2010 4:06 am
optical properties calculation

Last post by zhu « Fri Nov 05, 2010 1:09 am
Replies: 2
by zhu » Tue Nov 02, 2010 1:49 am

2 Replies

4234 Views

Last post by zhu
Fri Nov 05, 2010 1:09 am
Calculation of Pressure at high temperature

Last post by Relax « Thu Nov 04, 2010 1:49 pm
Replies: 1
by mjoshi » Tue Feb 27, 2007 10:33 am

1 Replies

3322 Views

Last post by Relax
Thu Nov 04, 2010 1:49 pm
Vasp can simulate adsorption isotherm for molecules adsorption on zeolites?

Last post by admin « Thu Nov 04, 2010 12:37 pm
Replies: 1
by cenwanglai » Thu Nov 04, 2010 2:15 am

1 Replies

3762 Views

Last post by admin
Thu Nov 04, 2010 12:37 pm
How to calculate binding energy

Last post by admin « Thu Nov 04, 2010 12:32 pm
Replies: 1
by srinubarc » Tue Oct 05, 2010 8:34 am

1 Replies

5358 Views

Last post by admin
Thu Nov 04, 2010 12:32 pm
How to improve the accurancy for IBRION = 8 calculations

Last post by admin « Wed Nov 03, 2010 10:35 am
Replies: 1
by hongjw » Thu Oct 28, 2010 2:31 pm

1 Replies

3944 Views

Last post by admin
Wed Nov 03, 2010 10:35 am
Partially strained cell

Last post by admin « Wed Nov 03, 2010 9:59 am
Replies: 1
by magal » Sat Oct 30, 2010 12:22 pm

1 Replies

2953 Views

Last post by admin
Wed Nov 03, 2010 9:59 am
PBE calculations

Last post by apple « Tue Nov 02, 2010 11:19 pm
Replies: 2
by apple » Tue Nov 02, 2010 4:16 pm

2 Replies

4118 Views

Last post by apple
Tue Nov 02, 2010 11:19 pm
HSE band structure

Last post by dhfphysics « Sat Oct 30, 2010 6:51 am
Replies: 2
by ashwin » Mon Dec 21, 2009 9:25 pm

2 Replies

6574 Views

Last post by dhfphysics
Sat Oct 30, 2010 6:51 am
Time taken for scf cycle

Last post by admin « Fri Oct 29, 2010 12:55 pm
Replies: 1
by neo » Thu Sep 30, 2010 4:03 am

1 Replies

3358 Views

Last post by admin
Fri Oct 29, 2010 12:55 pm
POSCAR for layered structures in VASP : different lattice parameters in the same POSCAR?

Last post by admin « Fri Oct 29, 2010 12:29 pm
Replies: 2
by cja » Thu Oct 28, 2010 9:41 am

2 Replies

5214 Views

Last post by admin
Fri Oct 29, 2010 12:29 pm
Single atom transition metal energy...

Last post by admin « Fri Oct 29, 2010 12:23 pm
Replies: 1
by pdalach » Thu Oct 28, 2010 3:24 pm

1 Replies

5171 Views

Last post by admin
Fri Oct 29, 2010 12:23 pm

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