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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

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

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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

15052 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

54861 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

60467 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

124141 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

90970 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

77123 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

7779 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

57552 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

7656 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

7032 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

26100 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

15035 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

127963 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

6079 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

66652 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

7139 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

9637 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

15154 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

15734 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

51732 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

11709 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

50489 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

92825 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

82022 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

100909 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

14617 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

142105 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

17499 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

8883 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

6507 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

172138 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

110691 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

8108 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

6770 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

6530 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

63900 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

14093 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

8960 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

150519 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

68095 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

18333 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

12284 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

16737 Views

Last post by graeme
Sat Dec 22, 2012 2:32 pm
I met a problem when compiling VTST2.04b into vasp5.2

Last post by chenxin199261 « Sun Dec 09, 2012 2:14 am
Replies: 3
by chenxin199261 » Thu Nov 29, 2012 4:15 am

3 Replies

10129 Views

Last post by chenxin199261
Sun Dec 09, 2012 2:14 am
VTST script

Last post by eduard « Thu Dec 06, 2012 1:33 am
Replies: 5
by eduard » Wed Nov 28, 2012 5:41 pm

5 Replies

103738 Views

Last post by eduard
Thu Dec 06, 2012 1:33 am
Question About Cell shape changing During NEB

Last post by graeme « Wed Dec 05, 2012 2:11 pm
Replies: 3
by callyli00 » Sat Dec 01, 2012 11:04 am

3 Replies

10570 Views

Last post by graeme
Wed Dec 05, 2012 2:11 pm
Model System(175 atoms free to move)

Last post by bluexiaobird « Sun Dec 02, 2012 12:11 pm

by bluexiaobird » Sun Dec 02, 2012 12:11 pm

0 Replies

14198 Views

Last post by bluexiaobird
Sun Dec 02, 2012 12:11 pm
Question about nebspline

Last post by RB_Rankin « Thu Nov 15, 2012 3:52 pm
Replies: 2
by RB_Rankin » Wed Nov 14, 2012 8:31 pm

2 Replies

84742 Views

Last post by RB_Rankin
Thu Nov 15, 2012 3:52 pm
NEB to Dimer

Last post by graeme « Thu Nov 15, 2012 2:58 pm
Replies: 6
by eduard » Thu Nov 08, 2012 4:00 pm

6 Replies

119007 Views

Last post by graeme
Thu Nov 15, 2012 2:58 pm
the parameters setting of NEB part for self consistent

Last post by graeme « Wed Nov 14, 2012 2:09 pm
Replies: 1
by 1211642662 » Wed Nov 14, 2012 9:20 am

1 Replies

6784 Views

Last post by graeme
Wed Nov 14, 2012 2:09 pm

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