Using VASP

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HF calculations: internal error, the gradient is not orthogonal

Last post by wuli8 « Wed Nov 24, 2010 11:24 am
Replies: 1
by koriro » Fri Nov 19, 2010 5:37 am

1 Replies

5311 Views

Last post by wuli8
Wed Nov 24, 2010 11:24 am
Carbon nano tube

Last post by farzaneh « Wed Nov 24, 2010 8:06 am
Replies: 2
by farzaneh » Wed Nov 24, 2010 5:18 am

2 Replies

2880 Views

Last post by farzaneh
Wed Nov 24, 2010 8:06 am
Calculation of spontaneous polarization using vasp 5.2

Last post by happyer225 « Tue Nov 23, 2010 12:52 am
Replies: 5
by Amritendu » Thu Aug 26, 2010 1:54 pm

5 Replies

9813 Views

Last post by happyer225
Tue Nov 23, 2010 12:52 am
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

2959 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

3319 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

5269 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

4136 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

3479 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

2843 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

3972 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

3938 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

3183 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

3663 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

2936 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

3321 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

4772 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

3294 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

2583 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

3637 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

5995 Views

Last post by dhfphysics
Sat Oct 30, 2010 6:51 am

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