Using VASP

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POSCAR for decimally compounds

Last post by forsdan « Thu Sep 23, 2010 8:14 am
Replies: 1
by ymogulkoc » Thu Sep 23, 2010 7:12 am

1 Replies

1996 Views

Last post by forsdan
Thu Sep 23, 2010 8:14 am
total energy in scf and nscf

Last post by cenwanglai « Tue Sep 21, 2010 6:53 am
Replies: 5
by wangqj1 » Sat Sep 04, 2010 12:07 pm

5 Replies

2408 Views

Last post by cenwanglai
Tue Sep 21, 2010 6:53 am
KPOINTS

Last post by alex « Mon Sep 20, 2010 7:59 am
Replies: 1
by AB » Wed Sep 15, 2010 12:43 pm

1 Replies

1090 Views

Last post by alex
Mon Sep 20, 2010 7:59 am
Calculation problem for Benzene

Last post by yuxiao_zihan « Sun Sep 19, 2010 1:45 pm
Replies: 1
by PhyChemKang » Sun Sep 19, 2010 8:36 am

1 Replies

2615 Views

Last post by yuxiao_zihan
Sun Sep 19, 2010 1:45 pm
relaxiation of the lattice

Last post by maartendft « Fri Sep 17, 2010 1:30 pm
Replies: 1
by hzhao » Fri Sep 17, 2010 12:57 pm

1 Replies

1132 Views

Last post by maartendft
Fri Sep 17, 2010 1:30 pm
Orbital moment of a single isolated Terbium (Tb) atom: LDA+U+SOC

Last post by boris « Fri Sep 17, 2010 8:19 am
Replies: 1
by saurabh_2802 » Thu Sep 16, 2010 8:13 pm

1 Replies

2582 Views

Last post by boris
Fri Sep 17, 2010 8:19 am
Homogeneous electron gas

Last post by tholme « Tue Sep 14, 2010 6:33 pm
Replies: 2
by ashwin » Wed Feb 10, 2010 2:31 pm

2 Replies

3712 Views

Last post by tholme
Tue Sep 14, 2010 6:33 pm
PBE0 convergence tactics

Last post by schani « Tue Sep 14, 2010 9:15 am
Replies: 2
by schani » Thu Sep 09, 2010 8:28 am

2 Replies

1436 Views

Last post by schani
Tue Sep 14, 2010 9:15 am
Elastic constant

Last post by boris « Fri Sep 10, 2010 6:37 am
Replies: 1
by zaz » Thu Sep 09, 2010 2:27 pm

1 Replies

1319 Views

Last post by boris
Fri Sep 10, 2010 6:37 am
Band decomposed charge density

Last post by zoowe « Thu Sep 09, 2010 6:00 pm
Replies: 5
by jlrch » Mon Sep 06, 2010 7:22 pm

5 Replies

2505 Views

Last post by zoowe
Thu Sep 09, 2010 6:00 pm
Simulation of Carbon Nano Tube

Last post by forsdan « Wed Sep 08, 2010 8:21 am
Replies: 3
by farzaneh » Tue Sep 07, 2010 3:09 pm

3 Replies

1625 Views

Last post by forsdan
Wed Sep 08, 2010 8:21 am
How to set ISPIN for magnetic materials above their critical temperature?

Last post by wdv « Tue Sep 07, 2010 12:00 pm
Replies: 4
by wdv » Mon Sep 06, 2010 8:06 am

4 Replies

3176 Views

Last post by wdv
Tue Sep 07, 2010 12:00 pm
Stress tensor HCP TiB2 crystal

Last post by forsdan « Mon Sep 06, 2010 3:45 pm
Replies: 3
by maartendft » Sun Sep 05, 2010 1:30 pm

3 Replies

3777 Views

Last post by forsdan
Mon Sep 06, 2010 3:45 pm
VASP manual

Last post by lyon0100 « Mon Sep 06, 2010 12:02 am
Replies: 13
by Anonymous » Thu Oct 07, 2004 12:26 pm

13 Replies

23770 Views

Last post by lyon0100
Mon Sep 06, 2010 12:02 am
Energies in OUTCAR

Last post by lgxyz « Sun Sep 05, 2010 2:02 am
Replies: 3
by apple » Sun May 30, 2010 11:38 pm

3 Replies

2171 Views

Last post by lgxyz
Sun Sep 05, 2010 2:02 am
KPOINTs vs. EIGENVAL

Last post by metosa « Fri Sep 03, 2010 9:29 pm
Replies: 1
by lyon0100 » Fri Sep 03, 2010 7:33 pm

1 Replies

1851 Views

Last post by metosa
Fri Sep 03, 2010 9:29 pm
Antiferromagnetic Fe-Co coupling in Fe[Co(CN)6]

Last post by jlrch « Wed Sep 01, 2010 12:22 am
Replies: 1
by mukul » Thu Aug 26, 2010 9:33 pm

1 Replies

1245 Views

Last post by jlrch
Wed Sep 01, 2010 12:22 am
Access to P4VASP

Last post by metosa « Tue Aug 31, 2010 9:37 am
Replies: 1
by munvasp » Mon Aug 30, 2010 4:10 pm

1 Replies

1146 Views

Last post by metosa
Tue Aug 31, 2010 9:37 am
How to calculate the vibrational entropy of a certain substance at some temperature?

Last post by forsdan « Tue Aug 31, 2010 9:20 am
Replies: 3
by tssunrise » Mon Aug 30, 2010 2:37 am

3 Replies

4518 Views

Last post by forsdan
Tue Aug 31, 2010 9:20 am
convergence problem using VASP 5.2

Last post by zhu « Tue Aug 31, 2010 4:27 am
Replies: 1
by zhu » Mon Aug 30, 2010 1:00 am

1 Replies

947 Views

Last post by zhu
Tue Aug 31, 2010 4:27 am

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