Using VASP

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How to perform Selective dynamics to Cartesian coordinates

Last post by byin « Thu Jan 21, 2016 3:49 pm
Replies: 3
by byin » Tue Jan 19, 2016 11:48 pm

3 Replies

9343 Views

Last post by byin
Thu Jan 21, 2016 3:49 pm
Spin-orbit coupling

Last post by Neutrino « Wed Jan 20, 2016 6:46 pm
Replies: 2
by farzaneh » Fri Dec 25, 2015 7:06 pm

2 Replies

1865 Views

Last post by Neutrino
Wed Jan 20, 2016 6:46 pm
Restating GW0 calculations

Last post by askhetan « Mon Jan 18, 2016 11:00 am
Replies: 3
by askhetan » Sun Jan 10, 2016 11:44 pm

3 Replies

2330 Views

Last post by askhetan
Mon Jan 18, 2016 11:00 am
Band calculations

Last post by admin « Mon Jan 11, 2016 12:32 pm
Replies: 1
by farzaneh » Thu Dec 24, 2015 4:03 pm

1 Replies

1589 Views

Last post by admin
Mon Jan 11, 2016 12:32 pm
Zero-point energy in OUTCAR

Last post by alex « Mon Jan 11, 2016 12:14 pm
Replies: 1
by sjtuzhanglei » Fri Jan 08, 2016 10:16 pm

1 Replies

4188 Views

Last post by alex
Mon Jan 11, 2016 12:14 pm
WARNING in EDDRMM: call to ZHEGV failed, returncode

Last post by admin « Fri Dec 18, 2015 2:45 pm
Replies: 1
by xskong » Fri Dec 18, 2015 3:36 am

1 Replies

8138 Views

Last post by admin
Fri Dec 18, 2015 2:45 pm
How is the calculating for HOMO and LUMO

Last post by satish2414 « Thu Dec 17, 2015 5:57 pm
Replies: 1
by Won, J.S » Tue Dec 08, 2015 2:26 am

1 Replies

1631 Views

Last post by satish2414
Thu Dec 17, 2015 5:57 pm
Spin Calculations give different results in Plane-wave DFT

Last post by alex « Mon Nov 23, 2015 2:17 pm
Replies: 1
by bhaskarchilukuri » Sat Nov 21, 2015 3:16 am

1 Replies

1811 Views

Last post by alex
Mon Nov 23, 2015 2:17 pm
Total potential energy in MD calculation

Last post by admin « Tue Nov 17, 2015 1:30 pm
Replies: 1
by biswarup » Tue Nov 03, 2015 12:14 pm

1 Replies

1756 Views

Last post by admin
Tue Nov 17, 2015 1:30 pm
IBRION = 6 elastic moduli from ionic relaxartion is negative

Last post by Neutrino « Fri Oct 30, 2015 8:54 pm
Replies: 1
by sjtuzhanglei » Wed Oct 28, 2015 5:28 pm

1 Replies

3586 Views

Last post by Neutrino
Fri Oct 30, 2015 8:54 pm
Total energy calculation about charged defects

Last post by admin « Fri Oct 30, 2015 3:09 pm
Replies: 1
by sunncepu » Thu Oct 22, 2015 12:03 pm

1 Replies

2506 Views

Last post by admin
Fri Oct 30, 2015 3:09 pm
Can I stop a HSE06 job with STOPCAR by setting LABORT=.TRUE.

Last post by liulcc « Tue Oct 27, 2015 10:39 am
Replies: 1
by liulcc » Mon Oct 26, 2015 8:02 am

1 Replies

1515 Views

Last post by liulcc
Tue Oct 27, 2015 10:39 am
The Warning

Last post by admin « Tue Oct 20, 2015 11:55 am
Replies: 1
by VASP001 » Tue Oct 13, 2015 6:20 pm

1 Replies

2556 Views

Last post by admin
Tue Oct 20, 2015 11:55 am
Help in running MD of UCl3-PuCl3 system

Last post by Neutrino « Tue Oct 20, 2015 6:24 am
Replies: 3
by suddhasattwa » Tue Sep 15, 2015 2:03 pm

3 Replies

1930 Views

Last post by Neutrino
Tue Oct 20, 2015 6:24 am
inaccuracy of Pulay stress calculation

Last post by suen « Mon Oct 19, 2015 3:41 pm
Replies: 6
by suen » Tue Sep 22, 2015 10:19 am

6 Replies

3662 Views

Last post by suen
Mon Oct 19, 2015 3:41 pm
Cell volume optimization for magnetic structure

Last post by admin « Thu Oct 15, 2015 12:08 pm
Replies: 6
by lysogors » Fri Oct 09, 2015 7:47 pm

6 Replies

4353 Views

Last post by admin
Thu Oct 15, 2015 12:08 pm
How I select specific plane and specific direction on POSCAR

Last post by Neutrino « Tue Oct 13, 2015 10:51 pm
Replies: 1
by BERNA AKGENC » Mon Oct 12, 2015 3:28 am

1 Replies

1790 Views

Last post by Neutrino
Tue Oct 13, 2015 10:51 pm
Response Function Output format

Last post by Malediction « Thu Oct 01, 2015 3:32 am
Replies: 1
by Malediction » Mon Sep 07, 2015 8:53 am

1 Replies

1344 Views

Last post by Malediction
Thu Oct 01, 2015 3:32 am
pH dependency of surface energy

Last post by admin « Tue Sep 22, 2015 1:03 pm
Replies: 1
by szvasp » Thu Sep 17, 2015 6:16 pm

1 Replies

1814 Views

Last post by admin
Tue Sep 22, 2015 1:03 pm
DOS mismatched with ICHARG=1 and ICHARG=11 calculations

Last post by admin « Tue Sep 22, 2015 11:14 am
Replies: 1
by carhorse » Mon Sep 21, 2015 4:20 pm

1 Replies

1576 Views

Last post by admin
Tue Sep 22, 2015 11:14 am

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