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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

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

Topics

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d-band center (w flag)

Last post by raspberry « Wed Apr 18, 2012 5:17 pm
Replies: 4
by raspberry » Wed Mar 07, 2012 10:32 pm

4 Replies

85077 Views

Last post by raspberry
Wed Apr 18, 2012 5:17 pm
how to acquire accurate POSCAR in saddle point from CL_NEB?

Last post by liupeitao « Sun Apr 08, 2012 6:12 am
Replies: 4
by liupeitao » Sun Apr 01, 2012 3:25 am

4 Replies

84760 Views

Last post by liupeitao
Sun Apr 08, 2012 6:12 am
solid state CI-NEB, not converge

Last post by rlzhou « Mon Apr 02, 2012 5:12 pm
Replies: 34
by rlzhou » Mon Mar 12, 2012 4:07 pm
1

2

3
34 Replies

489112 Views

Last post by rlzhou
Mon Apr 02, 2012 5:12 pm
Minor problem with doslplot_p.pl

Last post by danielk « Thu Mar 29, 2012 4:51 pm
Replies: 3
by danielk » Thu Jul 05, 2007 3:05 am

3 Replies

75249 Views

Last post by danielk
Thu Mar 29, 2012 4:51 pm
Benchmarking NEB

Last post by vshapovalov « Thu Mar 29, 2012 1:08 am

by vshapovalov » Thu Mar 29, 2012 1:08 am

0 Replies

46077 Views

Last post by vshapovalov
Thu Mar 29, 2012 1:08 am
script for combining multiple vasprun.xml

Last post by vimal « Wed Mar 21, 2012 2:13 pm

by vimal » Wed Mar 21, 2012 2:13 pm

0 Replies

62021 Views

Last post by vimal
Wed Mar 21, 2012 2:13 pm
dimer example running failure

Last post by synlquan « Wed Mar 14, 2012 8:40 am

by synlquan » Wed Mar 14, 2012 8:40 am

0 Replies

13474 Views

Last post by synlquan
Wed Mar 14, 2012 8:40 am
The format of created DOS files

Last post by kambiz « Sun Mar 11, 2012 8:05 am

by kambiz » Sun Mar 11, 2012 8:05 am

0 Replies

45858 Views

Last post by kambiz
Sun Mar 11, 2012 8:05 am
Questions about doslplot

Last post by kambiz « Sun Mar 11, 2012 5:04 am
Replies: 3
by kambiz » Fri Mar 09, 2012 8:50 am

3 Replies

76436 Views

Last post by kambiz
Sun Mar 11, 2012 5:04 am
dimer calculation error message

Last post by kai « Thu Mar 08, 2012 12:48 am
Replies: 3
by kai » Wed Mar 07, 2012 7:54 am

3 Replies

128841 Views

Last post by kai
Thu Mar 08, 2012 12:48 am
nebmake.pl works only orthorhombic cell?

Last post by kai « Tue Feb 28, 2012 6:08 pm
Replies: 2
by kai » Tue Feb 28, 2012 7:11 am

2 Replies

45703 Views

Last post by kai
Tue Feb 28, 2012 6:08 pm
question on dosanalyze.pl

Last post by miaoms « Mon Feb 13, 2012 7:06 pm

by miaoms » Mon Feb 13, 2012 7:06 pm

0 Replies

12394 Views

Last post by miaoms
Mon Feb 13, 2012 7:06 pm
A problem in CI-NEB calculation

Last post by wbird « Fri Feb 10, 2012 8:45 am
Replies: 2
by wbird » Fri Feb 03, 2012 12:01 pm

2 Replies

7290 Views

Last post by wbird
Fri Feb 10, 2012 8:45 am
NO Transition state!!!

Last post by asaduzza « Thu Feb 09, 2012 5:02 am

by asaduzza » Thu Feb 09, 2012 5:02 am

0 Replies

13043 Views

Last post by asaduzza
Thu Feb 09, 2012 5:02 am
VTSTTools for VASP on Ranger?

Last post by graeme « Sun Jan 29, 2012 10:29 pm
Replies: 1
by tfarmstrong » Sun Jan 29, 2012 1:49 pm

1 Replies

5958 Views

Last post by graeme
Sun Jan 29, 2012 10:29 pm
neighbors.pl

Last post by graeme « Fri Jan 27, 2012 6:10 am
Replies: 2
by CalNicole » Mon Jan 23, 2012 6:17 pm

2 Replies

7220 Views

Last post by graeme
Fri Jan 27, 2012 6:10 am
where does instanton.o come from?

Last post by crimso « Wed Jan 25, 2012 9:04 pm
Replies: 2
by crimso » Tue Jan 24, 2012 8:07 pm

2 Replies

7131 Views

Last post by crimso
Wed Jan 25, 2012 9:04 pm
AKMC script

Last post by xulijun « Fri Dec 23, 2011 10:02 am
Replies: 4
by pgopal » Mon Dec 12, 2011 5:56 am

4 Replies

124111 Views

Last post by xulijun
Fri Dec 23, 2011 10:02 am
about chgdiff.pl

Last post by lgxyz « Thu Dec 22, 2011 2:53 am
Replies: 2
by lgxyz » Wed Dec 21, 2011 4:46 am

2 Replies

59717 Views

Last post by lgxyz
Thu Dec 22, 2011 2:53 am
New optimizer

Last post by thomasf « Mon Dec 19, 2011 4:32 pm
Replies: 9
by Franky » Wed Feb 07, 2007 2:43 pm

9 Replies

174439 Views

Last post by thomasf
Mon Dec 19, 2011 4:32 pm
nebbarrier.pl strings and vasp 5.2.12

Last post by graeme « Fri Dec 09, 2011 4:32 pm
Replies: 3
by maiagv » Fri Dec 09, 2011 10:58 am

3 Replies

9078 Views

Last post by graeme
Fri Dec 09, 2011 4:32 pm
optimizer, EDIFF, and DdR in dimer

Last post by cenwanglai « Sat Nov 12, 2011 1:51 am

by cenwanglai » Sat Nov 12, 2011 1:51 am

0 Replies

50659 Views

Last post by cenwanglai
Sat Nov 12, 2011 1:51 am
Pre-factor computation problem

Last post by Neutrino « Wed Nov 09, 2011 1:03 pm
Replies: 2
by Neutrino » Tue Nov 08, 2011 6:15 pm

2 Replies

91887 Views

Last post by Neutrino
Wed Nov 09, 2011 1:03 pm
Dymanalyze.pl

Last post by graeme « Tue Nov 01, 2011 4:45 pm
Replies: 3
by pgopal » Mon Oct 31, 2011 10:13 pm

3 Replies

101574 Views

Last post by graeme
Tue Nov 01, 2011 4:45 pm
Diffusion coefficient

Last post by graeme « Mon Oct 24, 2011 2:57 pm
Replies: 1
by gjamal68 » Mon Oct 24, 2011 6:55 am

1 Replies

5994 Views

Last post by graeme
Mon Oct 24, 2011 2:57 pm
NEB run failing to converge

Last post by asf « Thu Oct 20, 2011 12:21 pm
Replies: 2
by asf » Mon Oct 10, 2011 7:52 am

2 Replies

7679 Views

Last post by asf
Thu Oct 20, 2011 12:21 pm
VASP 5.2.12

Last post by graeme « Thu Oct 13, 2011 10:33 pm
Replies: 1
by keith.ray » Thu Oct 13, 2011 8:49 pm

1 Replies

5702 Views

Last post by graeme
Thu Oct 13, 2011 10:33 pm
What is the tage DNdR for? It is DdR instead?

Last post by cenwanglai « Thu Oct 13, 2011 3:03 am
Replies: 2
by cenwanglai » Wed Oct 12, 2011 11:55 pm

2 Replies

68347 Views

Last post by cenwanglai
Thu Oct 13, 2011 3:03 am
How can I restart a dimer rum?

Last post by cenwanglai « Wed Oct 12, 2011 1:42 pm

by cenwanglai » Wed Oct 12, 2011 1:42 pm

0 Replies

50559 Views

Last post by cenwanglai
Wed Oct 12, 2011 1:42 pm
the difference of energy in nebss.dat and nebefs.pl

Last post by dano « Tue Oct 11, 2011 3:13 pm
Replies: 1
by dxcharlary » Mon Oct 10, 2011 2:11 pm

1 Replies

39809 Views

Last post by dano
Tue Oct 11, 2011 3:13 pm
Is my dimer run reasonable?

Last post by cenwanglai « Tue Oct 11, 2011 1:36 am
Replies: 2
by cenwanglai » Sun Oct 09, 2011 5:18 pm

2 Replies

72793 Views

Last post by cenwanglai
Tue Oct 11, 2011 1:36 am
optimization methods mentioned in your article

Last post by graeme « Mon Oct 10, 2011 4:10 pm
Replies: 1
by butterflyyh » Sun Oct 09, 2011 1:52 am

1 Replies

57096 Views

Last post by graeme
Mon Oct 10, 2011 4:10 pm
Total energy of the saddle image sensitive to K sampling

Last post by graeme « Sat Oct 08, 2011 2:03 am
Replies: 1
by cenwanglai » Fri Oct 07, 2011 11:11 pm

1 Replies

60551 Views

Last post by graeme
Sat Oct 08, 2011 2:03 am
Dimer from NEB...moving away from saddle point?

Last post by cenwanglai « Fri Oct 07, 2011 9:13 am
Replies: 5
by kai » Wed Mar 30, 2011 7:59 pm

5 Replies

120703 Views

Last post by cenwanglai
Fri Oct 07, 2011 9:13 am
optics with VASP

Last post by graeme « Fri Sep 30, 2011 5:13 pm
Replies: 1
by chandrima » Fri Sep 30, 2011 5:09 pm

1 Replies

7677 Views

Last post by graeme
Fri Sep 30, 2011 5:13 pm
OPT with IBRION=2 then NEB with IBRION=3

Last post by graeme « Wed Sep 28, 2011 1:17 pm
Replies: 3
by rs1 » Wed Sep 28, 2011 3:53 am

3 Replies

79704 Views

Last post by graeme
Wed Sep 28, 2011 1:17 pm
nebmake.pl

Last post by graeme « Wed Sep 28, 2011 1:15 pm
Replies: 3
by Ramzi » Fri Sep 23, 2011 7:34 am

3 Replies

10077 Views

Last post by graeme
Wed Sep 28, 2011 1:15 pm
VASP 5.2.11 with Dynamical Matrix

Last post by kai « Fri Sep 23, 2011 3:46 pm
Replies: 3
by Marks » Fri Jul 08, 2011 3:08 pm

3 Replies

56332 Views

Last post by kai
Fri Sep 23, 2011 3:46 pm
Extrema images in CL-NEB and distances between images

Last post by cenwanglai « Wed Sep 21, 2011 2:56 pm
Replies: 3
by cenwanglai » Mon Sep 19, 2011 11:47 pm

3 Replies

100241 Views

Last post by cenwanglai
Wed Sep 21, 2011 2:56 pm
cif2pos.pl script

Last post by Dathar « Thu Sep 15, 2011 2:36 pm
Replies: 6
by Phani Kanth » Thu Jul 22, 2010 11:38 am

6 Replies

180248 Views

Last post by Dathar
Thu Sep 15, 2011 2:36 pm
difference in Charge density

Last post by tarzan11_11 « Thu Sep 15, 2011 4:58 am
Replies: 2
by vimal » Wed Sep 14, 2011 4:36 pm

2 Replies

98603 Views

Last post by tarzan11_11
Thu Sep 15, 2011 4:58 am
chg2cube.pl - strange result

Last post by tarzan11_11 « Wed Sep 14, 2011 4:18 am
Replies: 10
by yeops » Sun Apr 25, 2010 1:28 pm

10 Replies

228821 Views

Last post by tarzan11_11
Wed Sep 14, 2011 4:18 am
vasp 5.2.11

Last post by dano « Tue Sep 13, 2011 10:10 pm
Replies: 5
by imcnab » Mon Dec 13, 2010 8:59 pm

5 Replies

160086 Views

Last post by dano
Tue Sep 13, 2011 10:10 pm
Visualizing Difference in Charge Density

Last post by vimal « Mon Sep 12, 2011 4:05 pm

by vimal » Mon Sep 12, 2011 4:05 pm

0 Replies

62354 Views

Last post by vimal
Mon Sep 12, 2011 4:05 pm
quick min algorithem; peridoic spikes

Last post by dano « Thu Sep 08, 2011 1:51 pm
Replies: 3
by kai » Fri Aug 26, 2011 9:43 pm

3 Replies

71318 Views

Last post by dano
Thu Sep 08, 2011 1:51 pm
visualise movie.xyz

Last post by dano « Thu Sep 08, 2011 1:38 pm
Replies: 2
by tarzan11_11 » Sun Sep 04, 2011 12:05 pm

2 Replies

92961 Views

Last post by dano
Thu Sep 08, 2011 1:38 pm
POSCAR generation

Last post by graeme « Thu Sep 08, 2011 1:15 am
Replies: 3
by tarzan11_11 » Thu Aug 25, 2011 9:44 am

3 Replies

116526 Views

Last post by graeme
Thu Sep 08, 2011 1:15 am
Problem about compliation of vtstcode v2.4 with vasp 5.2.12

Last post by graeme « Wed Sep 07, 2011 1:20 pm
Replies: 3
by king_jim » Wed Sep 07, 2011 2:31 am

3 Replies

21761 Views

Last post by graeme
Wed Sep 07, 2011 1:20 pm
CHGCAR difference for adsorbed molecules on slabs

Last post by sibud « Sat Aug 27, 2011 8:29 pm

by sibud » Sat Aug 27, 2011 8:29 pm

0 Replies

13367 Views

Last post by sibud
Sat Aug 27, 2011 8:29 pm
DYNAMICAL MATRIX reference

Last post by kai « Fri Aug 26, 2011 9:37 pm
Replies: 2
by kai » Wed Aug 24, 2011 5:48 am

2 Replies

59316 Views

Last post by kai
Fri Aug 26, 2011 9:37 pm

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