Using VASP

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Van der waal interaction calculation

Last post by kelum « Wed Sep 12, 2012 4:29 pm
Replies: 3
by naresh124 » Tue Sep 11, 2012 9:50 am

3 Replies

3796 Views

Last post by kelum
Wed Sep 12, 2012 4:29 pm
Geometric optimization and Temperature

Last post by saran6187 « Tue Sep 11, 2012 8:48 pm
Replies: 2
by saran6187 » Mon Sep 10, 2012 4:46 pm

2 Replies

1656 Views

Last post by saran6187
Tue Sep 11, 2012 8:48 pm
Question on the surpercell size

Last post by vistawanted « Tue Sep 11, 2012 8:27 am
Replies: 2
by xskong » Wed Sep 05, 2012 10:48 am

2 Replies

1264 Views

Last post by vistawanted
Tue Sep 11, 2012 8:27 am
vdW-DF functional

Last post by silviautpl « Wed Sep 05, 2012 11:37 am
Replies: 2
by silviautpl » Sun Sep 02, 2012 5:57 pm

2 Replies

1815 Views

Last post by silviautpl
Wed Sep 05, 2012 11:37 am
Useing vasp4.6 and 5.2 results in different energies

Last post by boris « Wed Sep 05, 2012 11:16 am
Replies: 3
by dyc_2008 » Sun Sep 02, 2012 5:15 am

3 Replies

1454 Views

Last post by boris
Wed Sep 05, 2012 11:16 am
PhD.-thesis G. Kresse

Last post by alex « Tue Sep 04, 2012 9:02 am
Replies: 6
by maartendft » Thu Jun 21, 2012 6:08 am

6 Replies

2959 Views

Last post by alex
Tue Sep 04, 2012 9:02 am
FERWE & FERDO tags

Last post by matusalem « Thu Aug 30, 2012 11:02 pm
Replies: 2
by windiks » Tue Aug 16, 2005 1:01 pm

2 Replies

7206 Views

Last post by matusalem
Thu Aug 30, 2012 11:02 pm
Orbital energies of molecules

Last post by admin « Thu Aug 30, 2012 3:49 pm
Replies: 2
by ...andRobin! » Fri Aug 10, 2012 4:01 am

2 Replies

1990 Views

Last post by admin
Thu Aug 30, 2012 3:49 pm
DFT without atoms

Last post by tlchan « Thu Aug 30, 2012 4:05 am
Replies: 1
by efang » Fri Aug 10, 2012 1:54 am

1 Replies

959 Views

Last post by tlchan
Thu Aug 30, 2012 4:05 am
Fractional occupancies in the Ni free atom

Last post by kelum « Wed Aug 22, 2012 9:27 am
Replies: 3
by Free Electron » Tue Aug 21, 2012 12:53 pm

3 Replies

2326 Views

Last post by kelum
Wed Aug 22, 2012 9:27 am
How to apply uniaxial stress?

Last post by maartendft « Tue Aug 21, 2012 8:23 pm
Replies: 2
by zrfssh » Thu Aug 02, 2012 6:16 am

2 Replies

3910 Views

Last post by maartendft
Tue Aug 21, 2012 8:23 pm
problems about the uniaxial strain

Last post by icemoonhe « Sun Aug 19, 2012 3:17 am
Replies: 1
by icemoonhe » Sat Aug 18, 2012 10:41 am

1 Replies

2281 Views

Last post by icemoonhe
Sun Aug 19, 2012 3:17 am
the amplitude in temperature fluctuation of MD

Last post by admin « Thu Aug 16, 2012 11:41 am
Replies: 1
by luke419 » Tue Aug 14, 2012 5:05 am

1 Replies

3484 Views

Last post by admin
Thu Aug 16, 2012 11:41 am
reconstruction

Last post by admin « Thu Aug 16, 2012 11:22 am
Replies: 2
by apple » Tue Aug 14, 2012 5:34 pm

2 Replies

1166 Views

Last post by admin
Thu Aug 16, 2012 11:22 am
Problem running NEB calculation

Last post by kambiz « Tue Aug 14, 2012 12:00 pm
Replies: 3
by hadasabir » Sun Aug 12, 2012 9:32 am

3 Replies

1951 Views

Last post by kambiz
Tue Aug 14, 2012 12:00 pm
magnetic moment jumps to near 0 in large ni3al supercell with high accu

Last post by browningcitori « Mon Aug 13, 2012 5:47 pm
Replies: 6
by browningcitori » Wed Jul 18, 2012 4:44 pm

6 Replies

2661 Views

Last post by browningcitori
Mon Aug 13, 2012 5:47 pm
Where can I get HSE06 files?

Last post by alex « Wed Aug 08, 2012 1:12 pm
Replies: 1
by Holotype » Tue Aug 07, 2012 5:19 pm

1 Replies

1139 Views

Last post by alex
Wed Aug 08, 2012 1:12 pm
Some problem about band decomposed charge density with ISPIN=2

Last post by admin « Mon Aug 06, 2012 1:11 pm
Replies: 2
by chorawut » Tue Oct 09, 2007 5:37 pm

2 Replies

1418 Views

Last post by admin
Mon Aug 06, 2012 1:11 pm
Error in simple bulk calculation

Last post by pavel « Fri Aug 03, 2012 12:15 pm
Replies: 1
by agupta16 » Wed Aug 01, 2012 4:39 am

1 Replies

1461 Views

Last post by pavel
Fri Aug 03, 2012 12:15 pm
Accuracy of total energies of atoms and molecules

Last post by jber « Wed Aug 01, 2012 2:54 pm
Replies: 1
by icall » Tue Jul 24, 2012 1:56 am

1 Replies

956 Views

Last post by jber
Wed Aug 01, 2012 2:54 pm

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