Using VASP

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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

6039 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

11070 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

3006 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

3432 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

3114 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

5157 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

3836 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

2904 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

4168 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

3792 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

7038 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

7568 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

3413 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

2759 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

3166 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

3210 Views

Last post by admin
Tue Sep 22, 2015 11:14 am
Question regarding p-n junction DOS

Last post by Neutrino « Wed Sep 16, 2015 11:24 pm
Replies: 1
by prasenjit » Sun Sep 06, 2015 11:05 am

1 Replies

2825 Views

Last post by Neutrino
Wed Sep 16, 2015 11:24 pm
writing CHGCAR

Last post by admin « Wed Sep 16, 2015 10:57 am
Replies: 1
by rajeshc » Wed Sep 16, 2015 9:04 am

1 Replies

2700 Views

Last post by admin
Wed Sep 16, 2015 10:57 am
Calculating the dipole moment as a function of time

Last post by admin « Tue Sep 15, 2015 12:45 pm
Replies: 1
by Samin.2 » Tue Sep 08, 2015 5:37 pm

1 Replies

3023 Views

Last post by admin
Tue Sep 15, 2015 12:45 pm
questions about POTCAR

Last post by admin « Tue Sep 15, 2015 12:39 pm
Replies: 1
by luke419 » Mon Sep 07, 2015 4:31 am

1 Replies

2979 Views

Last post by admin
Tue Sep 15, 2015 12:39 pm

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