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Posting: vasp source code

Last post by graeme « Wed Jul 10, 2024 11:44 am

by graeme » Wed Jul 10, 2024 11:44 am

0 Replies

149638 Views

Last post by graeme
Wed Jul 10, 2024 11:44 am

Topics

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ISYM=0 for endpoint calculations?

Last post by yuka « Mon Sep 16, 2013 12:18 am
Replies: 5
by yuka » Thu Sep 12, 2013 2:20 am

5 Replies

15293 Views

Last post by yuka
Mon Sep 16, 2013 12:18 am
FIRE Implementation

Last post by olderandcolder « Thu Sep 12, 2013 4:24 am

by olderandcolder » Thu Sep 12, 2013 4:24 am

0 Replies

17355 Views

Last post by olderandcolder
Thu Sep 12, 2013 4:24 am
VTST version 3.0a compatibility

Last post by graeme « Wed Sep 11, 2013 9:13 pm
Replies: 4
by eduard » Tue Oct 23, 2012 1:37 pm

4 Replies

145862 Views

Last post by graeme
Wed Sep 11, 2013 9:13 pm
Number of NEB images

Last post by graeme « Wed Sep 11, 2013 2:07 am
Replies: 1
by Minho » Sun Sep 08, 2013 8:37 am

1 Replies

6972 Views

Last post by graeme
Wed Sep 11, 2013 2:07 am
HOMO-LUMO/Spin Gap

Last post by graeme « Tue Aug 06, 2013 5:35 pm
Replies: 3
by eden_anteneh » Fri Aug 02, 2013 11:22 pm

3 Replies

14485 Views

Last post by graeme
Tue Aug 06, 2013 5:35 pm
Incorrect vibration mode after ci-neb convergency

Last post by lgxyz « Mon Aug 05, 2013 1:10 am

by lgxyz » Mon Aug 05, 2013 1:10 am

0 Replies

92232 Views

Last post by lgxyz
Mon Aug 05, 2013 1:10 am
Convergence problem with CI-NEB

Last post by graeme « Tue Jul 30, 2013 7:44 pm
Replies: 8
by sapper1 » Mon Jan 07, 2013 7:26 pm

8 Replies

289857 Views

Last post by graeme
Tue Jul 30, 2013 7:44 pm
Dimer Method: Empty DIMCAR, no CENTCAR, no NEWMODECAR

Last post by bashpwd « Mon Jul 22, 2013 5:32 pm
Replies: 5
by michel » Mon Jan 21, 2013 2:41 am

5 Replies

16547 Views

Last post by bashpwd
Mon Jul 22, 2013 5:32 pm
NEB convergence

Last post by kambiz « Fri Jul 19, 2013 11:38 am

by kambiz » Fri Jul 19, 2013 11:38 am

0 Replies

86525 Views

Last post by kambiz
Fri Jul 19, 2013 11:38 am
the structure is damaged using the NEB calculation

Last post by kambiz « Tue Jul 16, 2013 6:52 am
Replies: 1
by zhengjifine » Mon Jul 01, 2013 1:10 pm

1 Replies

100642 Views

Last post by kambiz
Tue Jul 16, 2013 6:52 am
DYNmatrix and prefactor

Last post by graeme « Mon Jul 01, 2013 3:58 am
Replies: 5
by pgopal » Wed Dec 21, 2011 5:35 am

5 Replies

208561 Views

Last post by graeme
Mon Jul 01, 2013 3:58 am
Units of frequency obtained in Dynamical Matrix calculations

Last post by graeme « Wed Jun 19, 2013 5:34 pm
Replies: 3
by kng208 » Wed Jun 19, 2013 2:23 pm

3 Replies

153527 Views

Last post by graeme
Wed Jun 19, 2013 5:34 pm
forces on images (NEB)

Last post by kambiz « Tue Jun 18, 2013 4:07 am
Replies: 2
by kambiz » Mon Jun 17, 2013 3:56 am

2 Replies

129757 Views

Last post by kambiz
Tue Jun 18, 2013 4:07 am
Error using dymmatix.pl

Last post by graeme « Sat Jun 15, 2013 3:39 pm
Replies: 3
by sbdonald » Wed Jun 05, 2013 7:19 pm

3 Replies

8811 Views

Last post by graeme
Sat Jun 15, 2013 3:39 pm
NEB calculation，one processors are reduced automatically!

Last post by graeme « Sat Jun 15, 2013 3:12 pm
Replies: 1
by zhengjifine » Fri Jun 14, 2013 2:49 pm

1 Replies

95930 Views

Last post by graeme
Sat Jun 15, 2013 3:12 pm
Effect of tight convergence on band gap

Last post by Kalpna Jain « Wed Jun 05, 2013 3:47 pm
Replies: 2
by Kalpna Jain » Mon Jun 03, 2013 8:13 am

2 Replies

8498 Views

Last post by Kalpna Jain
Wed Jun 05, 2013 3:47 pm
relation between negative and positive value of EDIFFG

Last post by graeme « Mon Jun 03, 2013 1:08 pm
Replies: 1
by Kalpna Jain » Mon Jun 03, 2013 8:04 am

1 Replies

7837 Views

Last post by graeme
Mon Jun 03, 2013 1:08 pm
what is wrong with my vasp5.2.2

Last post by botaoteng « Sun Jun 02, 2013 10:42 pm
Replies: 5
by botaoteng » Thu May 30, 2013 2:19 pm

5 Replies

27934 Views

Last post by botaoteng
Sun Jun 02, 2013 10:42 pm
Calculated activation energy seems to be wrong.

Last post by jhk « Sun Jun 02, 2013 7:01 am

by jhk » Sun Jun 02, 2013 7:01 am

0 Replies

17674 Views

Last post by jhk
Sun Jun 02, 2013 7:01 am
peak of NEB barrier has multiple imaginary frequencies...

Last post by graeme « Sat Jun 01, 2013 3:42 am
Replies: 5
by Adam » Fri Dec 02, 2011 3:53 am

5 Replies

209375 Views

Last post by graeme
Sat Jun 01, 2013 3:42 am
is it ok to use neb with the d2-method?

Last post by graeme « Fri May 31, 2013 1:41 pm
Replies: 1
by jhk » Fri May 31, 2013 6:24 am

1 Replies

6936 Views

Last post by graeme
Fri May 31, 2013 1:41 pm
ISYM=0 or 2 for high symmetric systems

Last post by graeme « Fri May 31, 2013 2:58 am
Replies: 1
by lgxyz » Fri May 31, 2013 1:58 am

1 Replies

111769 Views

Last post by graeme
Fri May 31, 2013 2:58 am
Is CI-NEB calculation orientation dependent?

Last post by graeme « Mon May 06, 2013 7:40 pm
Replies: 1
by hseenivasan » Tue Apr 30, 2013 11:53 am

1 Replies

7855 Views

Last post by graeme
Mon May 06, 2013 7:40 pm
some questions about cineb

Last post by charityqi « Mon Apr 29, 2013 7:28 am
Replies: 2
by charityqi » Thu Apr 25, 2013 9:31 am

2 Replies

10566 Views

Last post by charityqi
Mon Apr 29, 2013 7:28 am
d-band center calculation error

Last post by beyondbelief « Thu Apr 18, 2013 6:01 pm

by beyondbelief » Thu Apr 18, 2013 6:01 pm

0 Replies

17776 Views

Last post by beyondbelief
Thu Apr 18, 2013 6:01 pm
cNEB possible convergence issue?

Last post by henrymorg « Thu Apr 18, 2013 3:03 pm

by henrymorg » Thu Apr 18, 2013 3:03 pm

0 Replies

18263 Views

Last post by henrymorg
Thu Apr 18, 2013 3:03 pm
climbing image NEB

Last post by graeme « Wed Apr 17, 2013 1:40 am
Replies: 3
by neb_user » Fri Apr 05, 2013 3:47 pm

3 Replies

74212 Views

Last post by graeme
Wed Apr 17, 2013 1:40 am
use of nebconverge.pl

Last post by graeme « Thu Apr 11, 2013 12:57 pm
Replies: 5
by hechaoyu » Thu Apr 11, 2013 12:41 am

5 Replies

13110 Views

Last post by graeme
Thu Apr 11, 2013 12:57 pm
modemake.pl does not take into account constraints

Last post by graeme « Thu Apr 11, 2013 1:59 am
Replies: 1
by ckande » Tue Apr 09, 2013 2:56 pm

1 Replies

80213 Views

Last post by graeme
Thu Apr 11, 2013 1:59 am
NEB image has lower energy than the fixed initial point

Last post by enola « Tue Apr 09, 2013 1:16 pm
Replies: 3
by Dada » Wed Jan 02, 2013 8:25 am

3 Replies

156108 Views

Last post by enola
Tue Apr 09, 2013 1:16 pm
share a sample script

Last post by enola « Tue Apr 09, 2013 1:07 pm
Replies: 2
by enola » Fri Mar 22, 2013 2:46 am

2 Replies

138508 Views

Last post by enola
Tue Apr 09, 2013 1:07 pm
SSNEB for phase transition in Oxide

Last post by Neutrino « Fri Mar 29, 2013 4:01 am
Replies: 3
by Neutrino » Fri Mar 15, 2013 12:28 am

3 Replies

171419 Views

Last post by Neutrino
Fri Mar 29, 2013 4:01 am
Problem with vibrational frequencies calculation

Last post by graeme « Thu Mar 28, 2013 1:13 pm
Replies: 6
by duvalmbongo » Wed Mar 27, 2013 9:46 am

6 Replies

16212 Views

Last post by graeme
Thu Mar 28, 2013 1:13 pm
Vibrational frequency analysis for CI-NEB result

Last post by graeme « Tue Mar 26, 2013 6:31 pm
Replies: 5
by sapper1 » Mon Jan 14, 2013 12:21 am

5 Replies

238963 Views

Last post by graeme
Tue Mar 26, 2013 6:31 pm
chgsplit.sh script

Last post by nulakani « Mon Mar 25, 2013 4:53 pm

by nulakani » Mon Mar 25, 2013 4:53 pm

0 Replies

20150 Views

Last post by nulakani
Mon Mar 25, 2013 4:53 pm
about the optimization

Last post by graeme « Tue Mar 12, 2013 4:02 am
Replies: 3
by cgwang » Fri Mar 01, 2013 2:36 pm

3 Replies

9900 Views

Last post by graeme
Tue Mar 12, 2013 4:02 am
About Image

Last post by graeme « Tue Feb 26, 2013 2:46 pm
Replies: 1
by PorttmanJ » Sat Feb 23, 2013 7:29 pm

1 Replies

7182 Views

Last post by graeme
Tue Feb 26, 2013 2:46 pm
Pre-Exponential factor calculation

Last post by hoy « Tue Feb 26, 2013 8:58 am
Replies: 7
by sapper1 » Tue Feb 19, 2013 3:24 am

7 Replies

285215 Views

Last post by hoy
Tue Feb 26, 2013 8:58 am
NEB computation for CH3O + H reaction

Last post by wangjb « Sat Feb 23, 2013 1:43 am
Replies: 4
by wangjb » Wed Feb 20, 2013 2:54 am

4 Replies

182504 Views

Last post by wangjb
Sat Feb 23, 2013 1:43 am
Compilation problems with IBM mpxlf90

Last post by graeme « Fri Feb 22, 2013 4:05 am
Replies: 1
by a.c.padilha » Mon Feb 18, 2013 5:15 pm

1 Replies

8781 Views

Last post by graeme
Fri Feb 22, 2013 4:05 am
Downloading mkbdrpro.pl

Last post by graeme « Fri Feb 22, 2013 3:49 am
Replies: 1
by bfp » Thu Feb 14, 2013 7:26 pm

1 Replies

7474 Views

Last post by graeme
Fri Feb 22, 2013 3:49 am
division by zero in xdat2vdat

Last post by graeme « Fri Feb 22, 2013 3:12 am
Replies: 1
by vinaykandagal » Fri Feb 15, 2013 2:40 pm

1 Replies

7197 Views

Last post by graeme
Fri Feb 22, 2013 3:12 am
Prefactor calculation setup

Last post by graeme « Fri Feb 22, 2013 3:10 am
Replies: 1
by sapper1 » Wed Feb 20, 2013 2:41 am

1 Replies

103643 Views

Last post by graeme
Fri Feb 22, 2013 3:10 am
possible bandgap.pl bug

Last post by cjobrien « Tue Feb 05, 2013 3:14 pm

by cjobrien » Tue Feb 05, 2013 3:14 pm

0 Replies

16580 Views

Last post by cjobrien
Tue Feb 05, 2013 3:14 pm
About the two input POSCARS used by nebmake.pl

Last post by yqxie « Sat Jan 26, 2013 4:20 am
Replies: 2
by yqxie » Wed Jan 23, 2013 1:48 pm

2 Replies

9848 Views

Last post by yqxie
Sat Jan 26, 2013 4:20 am
CI-NEB shows lower energy for the images than fixed images

Last post by graeme « Thu Jan 10, 2013 7:26 pm
Replies: 6
by sapper1 » Thu Jan 10, 2013 5:21 pm

6 Replies

248400 Views

Last post by graeme
Thu Jan 10, 2013 7:26 pm
how to use vtstscripts in RANGER/STAMPEDE

Last post by graeme « Wed Jan 09, 2013 10:43 pm
Replies: 1
by sapper1 » Wed Jan 09, 2013 10:35 pm

1 Replies

110863 Views

Last post by graeme
Wed Jan 09, 2013 10:43 pm
compiling vastcode v3.0b, VASP 5.3.2, Intel v2013.0.079

Last post by ikir « Fri Jan 04, 2013 4:42 pm
Replies: 5
by hattonps » Tue Dec 04, 2012 2:23 pm

5 Replies

19724 Views

Last post by ikir
Fri Jan 04, 2013 4:42 pm
error with using chgsum.pl

Last post by jinshang « Sat Dec 29, 2012 2:57 pm
Replies: 4
by jinshang » Sat Dec 29, 2012 1:48 am

4 Replies

13835 Views

Last post by jinshang
Sat Dec 29, 2012 2:57 pm
error while using dymmatrix.pl

Last post by graeme « Sat Dec 22, 2012 2:32 pm
Replies: 8
by prasadmatukumilli » Wed Dec 12, 2012 1:18 pm

8 Replies

18614 Views

Last post by graeme
Sat Dec 22, 2012 2:32 pm

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