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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

142347 Views

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

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all frequencies real in a dymmatrix calculation

Last post by mr.precog « Wed Apr 19, 2017 8:01 am
Replies: 9
by mr.precog » Thu Mar 30, 2017 10:40 am

9 Replies

26208 Views

Last post by mr.precog
Wed Apr 19, 2017 8:01 am
LBFGS Convergence Criterion

Last post by moore1 « Sun Apr 16, 2017 5:37 am
Replies: 3
by ucecmtd » Fri Feb 10, 2017 10:07 am

3 Replies

15376 Views

Last post by moore1
Sun Apr 16, 2017 5:37 am
Climbing Image NEB with Hartree Fock

Last post by graeme « Thu Apr 13, 2017 7:16 pm
Replies: 1
by gg33 » Thu Apr 13, 2017 5:21 pm

1 Replies

10049 Views

Last post by graeme
Thu Apr 13, 2017 7:16 pm
the dynmat job for the system has been killed

Last post by mirhosseini « Mon Apr 03, 2017 1:48 pm
Replies: 2
by mirhosseini » Sat Apr 01, 2017 6:35 pm

2 Replies

18701 Views

Last post by mirhosseini
Mon Apr 03, 2017 1:48 pm
how to choose parameter of prec

Last post by weiyidan « Sun Mar 19, 2017 3:12 am

by weiyidan » Sun Mar 19, 2017 3:12 am

0 Replies

181413 Views

Last post by weiyidan
Sun Mar 19, 2017 3:12 am
charged vacancy

Last post by weiyidan « Thu Mar 09, 2017 8:50 am

by weiyidan » Thu Mar 09, 2017 8:50 am

0 Replies

159603 Views

Last post by weiyidan
Thu Mar 09, 2017 8:50 am
Problems with charged vacancy

Last post by weiyidan « Thu Mar 09, 2017 3:01 am
Replies: 9
by weiyidan » Wed Mar 08, 2017 1:49 am

9 Replies

479437 Views

Last post by weiyidan
Thu Mar 09, 2017 3:01 am
Nudged Elastic Band Set up with B3LYP

Last post by gg33 « Tue Feb 21, 2017 9:57 pm
Replies: 4
by gg33 » Tue Feb 21, 2017 2:45 pm

4 Replies

16219 Views

Last post by gg33
Tue Feb 21, 2017 9:57 pm
Selecting initial and final structures in TSS

Last post by nhgowtham « Tue Feb 14, 2017 7:18 am

by nhgowtham » Tue Feb 14, 2017 7:18 am

0 Replies

57130 Views

Last post by nhgowtham
Tue Feb 14, 2017 7:18 am
fixing atomic position

Last post by hanieh « Mon Feb 06, 2017 9:56 am

by hanieh » Mon Feb 06, 2017 9:56 am

0 Replies

50831 Views

Last post by hanieh
Mon Feb 06, 2017 9:56 am
Bug in neb2lan.pl?

Last post by graeme « Thu Feb 02, 2017 4:40 pm
Replies: 1
by shk11 » Thu Feb 02, 2017 9:59 am

1 Replies

106894 Views

Last post by graeme
Thu Feb 02, 2017 4:40 pm
NEB Energy fluctuating without trend towards convergence

Last post by graeme « Fri Jan 27, 2017 4:17 pm
Replies: 8
by tp.joe » Fri Oct 07, 2016 10:05 am

8 Replies

27835 Views

Last post by graeme
Fri Jan 27, 2017 4:17 pm
Error - vtst and bader software

Last post by DebDune « Thu Jan 12, 2017 12:34 am
Replies: 1
by graeme » Thu Mar 03, 2016 3:03 pm

1 Replies

10119 Views

Last post by DebDune
Thu Jan 12, 2017 12:34 am
Restarting a dimer

Last post by graeme « Mon Jan 09, 2017 3:52 pm
Replies: 1
by dacaoyang2008 » Fri Jan 06, 2017 1:45 pm

1 Replies

10457 Views

Last post by graeme
Mon Jan 09, 2017 3:52 pm
clneb is not optimizng the force and structure

Last post by graeme « Wed Jan 04, 2017 1:01 am
Replies: 3
by yuml » Tue Jan 03, 2017 11:30 am

3 Replies

14391 Views

Last post by graeme
Wed Jan 04, 2017 1:01 am
One processors are reduced automatically? (NEB calculation)

Last post by graeme « Thu Dec 22, 2016 10:49 pm
Replies: 1
by n0timportant » Thu Dec 22, 2016 4:05 pm

1 Replies

10666 Views

Last post by graeme
Thu Dec 22, 2016 10:49 pm
larger wigner seitz radius during relaxation in VASP?

Last post by graeme « Tue Dec 13, 2016 4:00 pm
Replies: 1
by arwa68 » Tue Dec 13, 2016 1:18 pm

1 Replies

11392 Views

Last post by graeme
Tue Dec 13, 2016 4:00 pm
Can you calculate the reaction barrier for a reaction with 3 reactants directly using NEB?

Last post by Moen Uddin « Tue Dec 13, 2016 12:16 pm
Replies: 2
by mongon » Wed Nov 09, 2016 11:30 pm

2 Replies

11838 Views

Last post by Moen Uddin
Tue Dec 13, 2016 12:16 pm
CINEB with vasp.5.4.1

Last post by seenivasanh « Fri Dec 02, 2016 9:08 am
Replies: 1
by seenivasanh » Wed Nov 23, 2016 6:47 am

1 Replies

11431 Views

Last post by seenivasanh
Fri Dec 02, 2016 9:08 am
error in compiling VASP5.4.1 with VTSTCODE-170

Last post by graeme « Thu Dec 01, 2016 3:03 am
Replies: 1
by dahai » Thu Dec 01, 2016 1:39 am

1 Replies

11675 Views

Last post by graeme
Thu Dec 01, 2016 3:03 am
partial DOS

Last post by jianmin « Mon Nov 28, 2016 2:16 am
Replies: 5
by graeme » Wed Apr 08, 2015 2:06 am

5 Replies

158683 Views

Last post by jianmin
Mon Nov 28, 2016 2:16 am
Citation of VTSTTools

Last post by graeme « Thu Nov 17, 2016 3:18 pm
Replies: 1
by pecher » Thu Nov 17, 2016 2:36 pm

1 Replies

11375 Views

Last post by graeme
Thu Nov 17, 2016 3:18 pm
No OUTCAR files created

Last post by eyuval « Tue Nov 01, 2016 2:30 pm
Replies: 2
by eyuval » Mon Oct 31, 2016 9:05 pm

2 Replies

11962 Views

Last post by eyuval
Tue Nov 01, 2016 2:30 pm
usage of dist.pl or diffcon.pl

Last post by intro987 « Fri Oct 28, 2016 11:50 am
Replies: 2
by intro987 » Thu Oct 27, 2016 1:12 pm

2 Replies

107328 Views

Last post by intro987
Fri Oct 28, 2016 11:50 am
No DIMCAR generated from dimer calc

Last post by haopengc « Mon Oct 17, 2016 8:32 pm
Replies: 2
by haopengc » Fri Oct 14, 2016 10:18 pm

2 Replies

11553 Views

Last post by haopengc
Mon Oct 17, 2016 8:32 pm
Short questions regarding dimer method (it stops at one ionic run)

Last post by tp.joe « Thu Oct 13, 2016 1:58 am
Replies: 2
by tp.joe » Thu Oct 13, 2016 12:04 am

2 Replies

12817 Views

Last post by tp.joe
Thu Oct 13, 2016 1:58 am
General questions regarding CNEB followed by dimer method protocol

Last post by tp.joe « Wed Oct 12, 2016 7:53 am
Replies: 2
by tp.joe » Tue Oct 11, 2016 11:56 pm

2 Replies

13090 Views

Last post by tp.joe
Wed Oct 12, 2016 7:53 am
why my CINEB calculation stops after the first convergence of the electronic relaxations

Last post by hakuna « Sat Oct 08, 2016 2:34 am
Replies: 2
by hakuna » Wed Oct 05, 2016 11:32 am

2 Replies

68828 Views

Last post by hakuna
Sat Oct 08, 2016 2:34 am
What kind of energy does vef.pl output?

Last post by graeme « Mon Sep 26, 2016 11:06 pm
Replies: 1
by DrChenXray » Mon Sep 26, 2016 10:29 pm

1 Replies

10394 Views

Last post by graeme
Mon Sep 26, 2016 11:06 pm
some questions about dosanalyze.pl and doslplot.pl

Last post by chris « Sat Sep 17, 2016 5:42 am
Replies: 4
by chris » Fri Sep 16, 2016 9:56 am

4 Replies

15154 Views

Last post by chris
Sat Sep 17, 2016 5:42 am
several maxima & diffusion coefficient

Last post by chub « Thu Aug 04, 2016 7:55 pm
Replies: 2
by chub » Tue Aug 02, 2016 12:09 pm

2 Replies

11918 Views

Last post by chub
Thu Aug 04, 2016 7:55 pm
usage of xdat2pos.pl

Last post by graeme « Tue Jul 26, 2016 3:31 am
Replies: 6
by intro987 » Tue Jun 28, 2016 1:41 pm

6 Replies

193159 Views

Last post by graeme
Tue Jul 26, 2016 3:31 am
NEB using symmetric slabs

Last post by graeme « Mon Jul 25, 2016 11:48 pm
Replies: 1
by l.shu » Mon Jul 25, 2016 5:12 am

1 Replies

10365 Views

Last post by graeme
Mon Jul 25, 2016 11:48 pm
Initial magnetic moment dependent barrier

Last post by graeme « Fri Jul 22, 2016 6:00 pm
Replies: 1
by zsjan » Fri Jul 22, 2016 3:39 pm

1 Replies

10103 Views

Last post by graeme
Fri Jul 22, 2016 6:00 pm
Dymprefactor and illegal division by zero

Last post by paspanin « Wed Jul 06, 2016 6:02 pm
Replies: 12
by paspanin » Fri Jul 01, 2016 11:08 am

12 Replies

27464 Views

Last post by paspanin
Wed Jul 06, 2016 6:02 pm
Is G-SSNEB available now?

Last post by graeme « Mon Jul 04, 2016 2:59 pm
Replies: 29
by yjhao » Wed Apr 13, 2016 9:40 am
1

2
29 Replies

721106 Views

Last post by graeme
Mon Jul 04, 2016 2:59 pm
Question about dosanalyze.pl

Last post by solankivanaraj « Fri Jun 17, 2016 7:10 am
Replies: 28
by pnita » Fri Apr 27, 2012 9:07 am
1

2
28 Replies

708454 Views

Last post by solankivanaraj
Fri Jun 17, 2016 7:10 am
Question about split_dos

Last post by graeme « Thu May 26, 2016 2:41 pm
Replies: 3
by flyhigh » Wed May 25, 2016 9:33 am

3 Replies

124529 Views

Last post by graeme
Thu May 26, 2016 2:41 pm
Selective dynamics in VTST, revision 169

Last post by graeme « Mon May 23, 2016 3:10 pm
Replies: 1
by christopher » Mon May 23, 2016 11:26 am

1 Replies

9693 Views

Last post by graeme
Mon May 23, 2016 3:10 pm
CI-NEB problem

Last post by graeme « Sun May 15, 2016 2:33 am
Replies: 3
by Ali » Sat May 14, 2016 2:36 am

3 Replies

12038 Views

Last post by graeme
Sun May 15, 2016 2:33 am
some quetion about dosplot.pl and doslplot.pl

Last post by graeme « Wed May 11, 2016 8:00 pm
Replies: 6
by intro987 » Mon May 09, 2016 3:29 pm

6 Replies

194438 Views

Last post by graeme
Wed May 11, 2016 8:00 pm
Effective Mass

Last post by graeme « Mon May 09, 2016 1:34 pm
Replies: 1
by aamirshafique » Mon May 09, 2016 2:12 am

1 Replies

9013 Views

Last post by graeme
Mon May 09, 2016 1:34 pm
Issues with minima and low energy barrier in NEB

Last post by tanmoy « Tue May 03, 2016 2:12 pm
Replies: 2
by tanmoy » Tue Mar 15, 2016 10:08 am

2 Replies

10872 Views

Last post by tanmoy
Tue May 03, 2016 2:12 pm
VASP4.6+VTST ERROR: the following files does not exist POSCAR

Last post by graeme « Fri Apr 22, 2016 2:27 pm
Replies: 1
by puneet336 » Fri Apr 22, 2016 11:13 am

1 Replies

10406 Views

Last post by graeme
Fri Apr 22, 2016 2:27 pm
CI-NEB - convergene - reg

Last post by graeme « Fri Apr 01, 2016 2:43 pm
Replies: 1
by kishoremayur » Fri Apr 01, 2016 7:18 am

1 Replies

8760 Views

Last post by graeme
Fri Apr 01, 2016 2:43 pm
NEB calculation Problems

Last post by graeme « Thu Mar 31, 2016 1:31 am
Replies: 2
by Manzoor » Tue Jul 14, 2015 7:14 am

2 Replies

15943 Views

Last post by graeme
Thu Mar 31, 2016 1:31 am
Unit chg2cube's output

Last post by graeme « Thu Mar 24, 2016 1:43 am
Replies: 1
by s.zarrini » Wed Mar 23, 2016 8:01 pm

1 Replies

142919 Views

Last post by graeme
Thu Mar 24, 2016 1:43 am
Decreasing KPOINTS and/or ENCUT in a NEB run

Last post by roschrod « Fri Mar 18, 2016 4:48 pm
Replies: 4
by roschrod » Fri Mar 18, 2016 1:35 am

4 Replies

14465 Views

Last post by roschrod
Fri Mar 18, 2016 4:48 pm
MedeA VTST -reg

Last post by kishoremayur « Wed Mar 16, 2016 3:30 am
Replies: 2
by kishoremayur » Mon Feb 29, 2016 4:53 am

2 Replies

9971 Views

Last post by kishoremayur
Wed Mar 16, 2016 3:30 am
Simulation of CO adsorbing onto MnO surface, have a question about frequencies

Last post by graeme « Mon Mar 14, 2016 4:14 pm
Replies: 1
by hanc0129 » Mon Mar 07, 2016 5:00 pm

1 Replies

8099 Views

Last post by graeme
Mon Mar 14, 2016 4:14 pm

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