Using VASP

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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

1230 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

2659 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

3805 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

1539 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

1427 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

2675 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

1743 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

3354 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

3930 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

24186 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

2329 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

1927 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

1350 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

1229 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

4705 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

1012 Views

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

Last post by apple « Mon Aug 30, 2010 4:41 pm
Replies: 2
by apple » Mon Aug 30, 2010 12:21 am

2 Replies

1532 Views

Last post by apple
Mon Aug 30, 2010 4:41 pm
MD determin the structure

Last post by vasp16888 « Mon Aug 30, 2010 8:59 am
Replies: 2
by vasp16888 » Wed Aug 11, 2010 8:49 am

2 Replies

2211 Views

Last post by vasp16888
Mon Aug 30, 2010 8:59 am
EIGENVAL file kpoint coordinates not matching KPOINTS file

Last post by lyon0100 « Sun Aug 29, 2010 9:45 pm
Replies: 1
by lyon0100 » Sat Aug 28, 2010 8:51 am

1 Replies

2645 Views

Last post by lyon0100
Sun Aug 29, 2010 9:45 pm
one question about 'Pstress'

Last post by enya « Sun Aug 29, 2010 6:10 pm
Replies: 1
by zyang » Sat Aug 28, 2010 10:16 pm

1 Replies

1945 Views

Last post by enya
Sun Aug 29, 2010 6:10 pm

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