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Energy jump in relaxation of PbS supercell containing one vacancy

Last post by admin « Thu Nov 07, 2013 11:11 am
Replies: 1
by murphy » Wed Nov 06, 2013 5:33 pm

1 Replies

3899 Views

Last post by admin
Thu Nov 07, 2013 11:11 am
energy rose up in a re-do calculation

Last post by murphy « Wed Nov 06, 2013 5:02 pm
Replies: 4
by murphy » Tue Sep 24, 2013 11:41 am

4 Replies

5551 Views

Last post by murphy
Wed Nov 06, 2013 5:02 pm
Problem with a DGEGV parameter

Last post by annmattsson « Thu Oct 31, 2013 7:26 pm
Replies: 2
by smarocchi » Tue May 21, 2013 7:34 pm

2 Replies

4309 Views

Last post by annmattsson
Thu Oct 31, 2013 7:26 pm
Format of WAVECAR for spin-orbit coupling calculations

Last post by admin « Thu Oct 31, 2013 5:39 pm
Replies: 1
by jptrinastic » Thu Oct 31, 2013 4:42 pm

1 Replies

4026 Views

Last post by admin
Thu Oct 31, 2013 5:39 pm
Bandgap problems of bulk GaAs with G0W0 calculation

Last post by admin « Thu Oct 31, 2013 1:18 pm
Replies: 1
by Ken-Ming Lin » Thu Oct 31, 2013 3:24 am

1 Replies

3731 Views

Last post by admin
Thu Oct 31, 2013 1:18 pm
Not writing all the atom species in the OUTCAR

Last post by admin « Wed Oct 30, 2013 4:59 pm
Replies: 1
by l.bellarosa » Mon Oct 28, 2013 12:52 pm

1 Replies

3428 Views

Last post by admin
Wed Oct 30, 2013 4:59 pm
EDWAV internal error in gamma-only HSE calculations

Last post by kayahan « Mon Oct 21, 2013 2:28 am
Replies: 3
by xamnidar » Mon Nov 05, 2012 7:30 pm

3 Replies

9379 Views

Last post by kayahan
Mon Oct 21, 2013 2:28 am
when I do structural optimization with high accuracy, I find the calculation is difficult to converg

Last post by ljzhang123 « Wed Oct 16, 2013 2:17 pm
Replies: 4
by ljzhang123 » Wed Oct 16, 2013 10:07 am

4 Replies

9021 Views

Last post by ljzhang123
Wed Oct 16, 2013 2:17 pm
this version requires full pseudpotential generation information

Last post by Jomber23 « Mon Sep 23, 2013 11:41 pm
Replies: 2
by Fm3m » Tue May 07, 2013 3:42 pm

2 Replies

6694 Views

Last post by Jomber23
Mon Sep 23, 2013 11:41 pm
Very long calculations.

Last post by GP « Mon Sep 23, 2013 6:31 pm
Replies: 2
by GP » Sat Sep 21, 2013 7:20 pm

2 Replies

4916 Views

Last post by GP
Mon Sep 23, 2013 6:31 pm
IBZKPT error - revised

Last post by Tong Lijia « Thu Sep 12, 2013 7:09 am
Replies: 12
by bth20 » Fri Oct 28, 2005 9:17 pm

12 Replies

43593 Views

Last post by Tong Lijia
Thu Sep 12, 2013 7:09 am
LORBIT=12: Bug, intended behavior, or my mistake?

Last post by admin « Mon Sep 09, 2013 1:50 pm
Replies: 2
by bmalone » Fri Aug 30, 2013 10:26 pm

2 Replies

4407 Views

Last post by admin
Mon Sep 09, 2013 1:50 pm
restarting vibrational calculation

Last post by admin « Mon Sep 02, 2013 2:08 pm
Replies: 1
by kmkumar » Sat Aug 31, 2013 3:10 pm

1 Replies

3569 Views

Last post by admin
Mon Sep 02, 2013 2:08 pm
Error in NEB calculations

Last post by admin « Thu Aug 29, 2013 10:54 am
Replies: 1
by KNG208 » Thu May 30, 2013 8:55 pm

1 Replies

4558 Views

Last post by admin
Thu Aug 29, 2013 10:54 am
more than expected values in DOSCAR with LORBIT=11 VASP 5.2.3

Last post by admin « Thu Aug 29, 2013 10:51 am
Replies: 1
by antonio » Thu Jul 11, 2013 6:46 pm

1 Replies

3778 Views

Last post by admin
Thu Aug 29, 2013 10:51 am
INCAR continuation

Last post by admin « Thu Aug 29, 2013 10:39 am
Replies: 1
by paulfons » Sun Aug 04, 2013 5:17 am

1 Replies

3911 Views

Last post by admin
Thu Aug 29, 2013 10:39 am
energy change of last step is still big

Last post by admin « Thu Aug 29, 2013 10:36 am
Replies: 1
by freshwind » Mon Aug 05, 2013 10:12 am

1 Replies

3366 Views

Last post by admin
Thu Aug 29, 2013 10:36 am
About the calculations of Partial DOS with ISYM=0

Last post by admin « Thu Aug 29, 2013 10:33 am
Replies: 1
by chenweiguang » Fri Aug 09, 2013 3:44 pm

1 Replies

3810 Views

Last post by admin
Thu Aug 29, 2013 10:33 am
error during Born effective charge calculation : internal error in GENERATE_KPOINTS_TRANS: G vector

Last post by DanSto « Wed Aug 21, 2013 2:22 pm
Replies: 1
by Jordan » Sun Oct 28, 2012 11:08 am

1 Replies

6745 Views

Last post by DanSto
Wed Aug 21, 2013 2:22 pm
About VASP SCF convergence

Last post by m.alaydrus « Thu Aug 15, 2013 12:24 pm
Replies: 2
by fegg7502 » Mon Nov 24, 2008 1:33 pm

2 Replies

8644 Views

Last post by m.alaydrus
Thu Aug 15, 2013 12:24 pm

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