Using VASP

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IBRION=5

Last post by alex « Tue Nov 05, 2013 9:06 am
Replies: 3
by rogerwol » Mon Nov 04, 2013 3:10 pm

3 Replies

1441 Views

Last post by alex
Tue Nov 05, 2013 9:06 am
ionic relaxation: GGA vs. LDA

Last post by stolis « Wed Oct 30, 2013 10:24 pm
Replies: 8
by lahaye » Sun Sep 10, 2006 7:57 am

8 Replies

9872 Views

Last post by stolis
Wed Oct 30, 2013 10:24 pm
when I use the CI-NEB method ,how to set the ISIF?

Last post by admin « Wed Oct 30, 2013 4:56 pm
Replies: 1
by ljzhang123 » Thu Oct 17, 2013 3:19 am

1 Replies

1115 Views

Last post by admin
Wed Oct 30, 2013 4:56 pm
DOS with a strange band

Last post by admin « Wed Oct 30, 2013 10:33 am
Replies: 1
by italop » Sun Oct 20, 2013 7:30 pm

1 Replies

1271 Views

Last post by admin
Wed Oct 30, 2013 10:33 am
spin-polarised density of states

Last post by elhmo « Tue Oct 29, 2013 9:07 am
Replies: 3
by elhmo » Mon Oct 28, 2013 7:16 pm

3 Replies

3161 Views

Last post by elhmo
Tue Oct 29, 2013 9:07 am
improved dimer method and ci-NEB

Last post by vasp_user « Tue Oct 29, 2013 9:03 am
Replies: 1
by askhetan » Wed Sep 11, 2013 6:26 pm

1 Replies

2167 Views

Last post by vasp_user
Tue Oct 29, 2013 9:03 am
Ionic Relaxation With Variable Volume But Fixed Shape

Last post by zj « Fri Oct 25, 2013 4:08 pm
Replies: 2
by DarkSorrow » Fri Sep 06, 2013 12:37 pm

2 Replies

2790 Views

Last post by zj
Fri Oct 25, 2013 4:08 pm
slab calculation with MBJ potential

Last post by zj « Fri Oct 25, 2013 2:34 pm
Replies: 2
by zj » Thu Oct 24, 2013 6:32 pm

2 Replies

2249 Views

Last post by zj
Fri Oct 25, 2013 2:34 pm
more NEB

Last post by vasp_user « Thu Oct 24, 2013 7:24 pm
Replies: 4
by mhyman » Fri Aug 05, 2005 11:48 pm

4 Replies

2859 Views

Last post by vasp_user
Thu Oct 24, 2013 7:24 pm
DOS plotting

Last post by elhmo « Wed Oct 23, 2013 4:52 pm
Replies: 2
by elhmo » Tue Oct 22, 2013 12:12 pm

2 Replies

1181 Views

Last post by elhmo
Wed Oct 23, 2013 4:52 pm
Different U value at same atrom

Last post by admin « Fri Oct 18, 2013 11:26 am
Replies: 1
by nwan » Fri Oct 18, 2013 8:34 am

1 Replies

983 Views

Last post by admin
Fri Oct 18, 2013 11:26 am
Save previous ionic step CHGCAR, etc?

Last post by mforti « Wed Oct 16, 2013 11:17 pm
Replies: 2
by d-farrell2 » Thu Jul 02, 2009 2:49 pm

2 Replies

2209 Views

Last post by mforti
Wed Oct 16, 2013 11:17 pm
Phonon Dispersion

Last post by vasp_beginners « Wed Oct 16, 2013 3:59 pm
Replies: 2
by vasp_beginners » Wed Oct 09, 2013 5:38 pm

2 Replies

2042 Views

Last post by vasp_beginners
Wed Oct 16, 2013 3:59 pm
Input file creation

Last post by Yue-Wen Fang « Wed Oct 16, 2013 8:57 am
Replies: 3
by Mohsen » Mon Oct 14, 2013 10:24 pm

3 Replies

1501 Views

Last post by Yue-Wen Fang
Wed Oct 16, 2013 8:57 am
Canonical Ensamble with Nose Thermostat

Last post by martin wa « Tue Oct 08, 2013 2:18 pm
Replies: 9
by giacomo giorgi » Tue Feb 21, 2012 3:56 am

9 Replies

19230 Views

Last post by martin wa
Tue Oct 08, 2013 2:18 pm
Different energies from the same input files with isif=3

Last post by murphy « Mon Oct 07, 2013 4:17 pm
Replies: 5
by felixvasp » Mon Feb 04, 2013 10:44 pm

5 Replies

2264 Views

Last post by murphy
Mon Oct 07, 2013 4:17 pm
surface

Last post by admin « Mon Oct 07, 2013 3:43 pm
Replies: 1
by jyoti » Fri Oct 04, 2013 7:21 am

1 Replies

1002 Views

Last post by admin
Mon Oct 07, 2013 3:43 pm
B3LYP potentials

Last post by admin « Thu Oct 03, 2013 12:42 pm
Replies: 1
by ccccc » Wed Oct 02, 2013 5:28 pm

1 Replies

1022 Views

Last post by admin
Thu Oct 03, 2013 12:42 pm
POTIM=0.2/ "working-node" restarts/ ISIF=2/Selective dynamics mode

Last post by admin « Wed Oct 02, 2013 1:37 pm
Replies: 1
by tilak » Wed Sep 25, 2013 2:29 pm

1 Replies

1144 Views

Last post by admin
Wed Oct 02, 2013 1:37 pm
Nudged Elastic Band for Migration Energy

Last post by admin « Wed Oct 02, 2013 10:13 am
Replies: 1
by thomasd » Tue Oct 01, 2013 9:25 pm

1 Replies

1362 Views

Last post by admin
Wed Oct 02, 2013 10:13 am

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