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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

142550 Views

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

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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

11445 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

16363 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

139517 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

181937 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

7331 Views

Last post by graeme
Wed Nov 14, 2012 2:09 pm
chain_force call in VASP 5.3

Last post by graeme « Wed Nov 07, 2012 2:30 pm
Replies: 1
by hfruchtl » Wed Nov 07, 2012 2:16 pm

1 Replies

12309 Views

Last post by graeme
Wed Nov 07, 2012 2:30 pm
Two saddle points along the CI-NEB images

Last post by graeme « Mon Nov 05, 2012 2:49 am
Replies: 3
by lgxyz » Fri Nov 02, 2012 9:35 am

3 Replies

172311 Views

Last post by graeme
Mon Nov 05, 2012 2:49 am
NEB convergence Problem

Last post by sungeng « Fri Nov 02, 2012 1:12 am
Replies: 2
by sungeng » Sat Oct 27, 2012 12:21 pm

2 Replies

130612 Views

Last post by sungeng
Fri Nov 02, 2012 1:12 am
Run NEB calculations in serial with respect to each image

Last post by graeme « Mon Oct 29, 2012 2:05 pm
Replies: 1
by dyj » Mon Oct 29, 2012 4:23 am

1 Replies

8964 Views

Last post by graeme
Mon Oct 29, 2012 2:05 pm
NEB calculation problem

Last post by graeme « Sat Oct 27, 2012 1:31 pm
Replies: 3
by xfhao1980 » Fri Oct 26, 2012 7:46 am

3 Replies

77484 Views

Last post by graeme
Sat Oct 27, 2012 1:31 pm
About memory capabilities needed with the VTSTTools

Last post by Wiener « Thu Oct 25, 2012 3:18 pm
Replies: 2
by Wiener » Thu Oct 25, 2012 7:35 am

2 Replies

8207 Views

Last post by Wiener
Thu Oct 25, 2012 3:18 pm
CI-NEB calculation can't converge, the structure is damaged

Last post by graeme « Wed Oct 10, 2012 5:08 pm
Replies: 5
by zhengjifine » Mon Sep 24, 2012 5:10 am

5 Replies

189761 Views

Last post by graeme
Wed Oct 10, 2012 5:08 pm
ICHAIN=5 has two meanings in VTST-3.0

Last post by graeme « Mon Oct 01, 2012 11:23 pm
Replies: 1
by schretien » Wed Sep 26, 2012 5:31 pm

1 Replies

54070 Views

Last post by graeme
Mon Oct 01, 2012 11:23 pm
Slow convergence

Last post by graeme « Fri Sep 28, 2012 5:11 pm
Replies: 1
by eduard » Fri Sep 28, 2012 3:22 pm

1 Replies

81337 Views

Last post by graeme
Fri Sep 28, 2012 5:11 pm
Compiling errors of VTST code 3.0 on VASP4 and VASP5

Last post by graeme « Fri Sep 21, 2012 2:04 am
Replies: 3
by jameschen113 » Thu Sep 20, 2012 8:22 am

3 Replies

12549 Views

Last post by graeme
Fri Sep 21, 2012 2:04 am
Instanton code in VTST

Last post by andri « Thu Sep 20, 2012 11:20 pm
Replies: 1
by erlend » Wed Sep 19, 2012 5:13 pm

1 Replies

61985 Views

Last post by andri
Thu Sep 20, 2012 11:20 pm
Empty MODECAR

Last post by lgxyz « Thu Sep 20, 2012 9:17 am
Replies: 13
by sungeng » Sat Sep 01, 2012 1:11 am

13 Replies

454129 Views

Last post by lgxyz
Thu Sep 20, 2012 9:17 am
error compilation of VTST codes in VASP.5.3.2

Last post by graeme « Sun Sep 16, 2012 6:27 pm

by graeme » Sun Sep 16, 2012 6:27 pm

0 Replies

15548 Views

Last post by graeme
Sun Sep 16, 2012 6:27 pm
NEB Analysis script/tool issue

Last post by clayborne « Thu Sep 13, 2012 8:14 pm
Replies: 2
by clayborne » Wed Sep 12, 2012 5:09 pm

2 Replies

7233 Views

Last post by clayborne
Thu Sep 13, 2012 8:14 pm
about the vef.pl generates the file fe.dat which is empty

Last post by sungeng « Tue Sep 11, 2012 12:19 am
Replies: 2
by sungeng » Mon Sep 10, 2012 8:20 am

2 Replies

127968 Views

Last post by sungeng
Tue Sep 11, 2012 12:19 am
VTST 2.04b-VASP5.2.12 compiling error

Last post by xfhao1980 « Tue Sep 04, 2012 7:34 am
Replies: 3
by kevinnus » Sat Jul 14, 2012 2:47 am

3 Replies

80009 Views

Last post by xfhao1980
Tue Sep 04, 2012 7:34 am
CI-NEB calculation with breaking of bond and spin

Last post by wbird « Sat Sep 01, 2012 5:17 am

by wbird » Sat Sep 01, 2012 5:17 am

0 Replies

15248 Views

Last post by wbird
Sat Sep 01, 2012 5:17 am
Energy and coordinates in NEB are oscillating

Last post by graeme « Fri Aug 31, 2012 3:41 am
Replies: 5
by Apple » Mon Aug 13, 2012 11:22 pm

5 Replies

228094 Views

Last post by graeme
Fri Aug 31, 2012 3:41 am
VTST compiling error

Last post by speedxyl « Wed Aug 22, 2012 4:02 am
Replies: 2
by speedxyl » Tue Aug 21, 2012 7:11 am

2 Replies

8602 Views

Last post by speedxyl
Wed Aug 22, 2012 4:02 am
NEB problem

Last post by pnita « Wed Aug 15, 2012 1:23 am
Replies: 3
by eduard » Mon Oct 17, 2011 1:17 am

3 Replies

129102 Views

Last post by pnita
Wed Aug 15, 2012 1:23 am
chg2cub script

Last post by RB_Rankin « Fri Aug 10, 2012 3:47 pm
Replies: 5
by RB_Rankin » Tue Jul 31, 2012 3:38 pm

5 Replies

221096 Views

Last post by RB_Rankin
Fri Aug 10, 2012 3:47 pm
how to avoid dimer search leading to TS with high barrier

Last post by gump_813 « Tue Aug 07, 2012 4:17 pm

by gump_813 » Tue Aug 07, 2012 4:17 pm

0 Replies

91113 Views

Last post by gump_813
Tue Aug 07, 2012 4:17 pm
the distance between images along the CNEB band

Last post by lgxyz « Sun Aug 05, 2012 3:35 am
Replies: 2
by lgxyz » Sat Aug 04, 2012 5:46 am

2 Replies

158035 Views

Last post by lgxyz
Sun Aug 05, 2012 3:35 am
diffusion length calculation

Last post by mikhail.otrokov « Sat Aug 04, 2012 6:04 pm
Replies: 4
by mikhail.otrokov » Fri Aug 03, 2012 11:08 am

4 Replies

10833 Views

Last post by mikhail.otrokov
Sat Aug 04, 2012 6:04 pm
NEB distances in the MEP

Last post by xph « Wed Aug 01, 2012 8:53 pm
Replies: 6
by var » Sat Jun 23, 2012 3:11 pm

6 Replies

261803 Views

Last post by xph
Wed Aug 01, 2012 8:53 pm
Possible problem with default NEB settings

Last post by graeme « Wed Aug 01, 2012 2:23 am
Replies: 1
by ashwin_r » Tue Jul 31, 2012 3:36 pm

1 Replies

40883 Views

Last post by graeme
Wed Aug 01, 2012 2:23 am
ZPE correction

Last post by graeme « Wed Jul 25, 2012 3:58 am
Replies: 3
by lgxyz » Tue Jul 24, 2012 10:04 am

3 Replies

112964 Views

Last post by graeme
Wed Jul 25, 2012 3:58 am
Possible bug in dymmodes2xyz.pl

Last post by mthammer « Tue Jul 24, 2012 5:48 pm
Replies: 1
by jas5358 » Mon Jun 11, 2012 5:56 pm

1 Replies

5288 Views

Last post by mthammer
Tue Jul 24, 2012 5:48 pm
Cl-NEB problem

Last post by graeme « Fri Jul 20, 2012 9:31 am
Replies: 1
by panli0202 » Thu Jul 19, 2012 10:04 pm

1 Replies

6090 Views

Last post by graeme
Fri Jul 20, 2012 9:31 am
Finite difference steps for rotation in Dimer method

Last post by graeme « Fri Jul 20, 2012 9:26 am
Replies: 1
by timko » Tue Jul 17, 2012 10:19 pm

1 Replies

5995 Views

Last post by graeme
Fri Jul 20, 2012 9:26 am
Pushing the transition state to minima in Dimer method

Last post by graeme « Fri Jul 20, 2012 9:15 am
Replies: 1
by ckande » Wed Jul 11, 2012 9:54 am

1 Replies

76244 Views

Last post by graeme
Fri Jul 20, 2012 9:15 am
Total DOS zero with dosanalyze.pl

Last post by graeme « Fri Jul 20, 2012 9:12 am
Replies: 1
by antonio » Sun Jul 08, 2012 6:11 pm

1 Replies

6165 Views

Last post by graeme
Fri Jul 20, 2012 9:12 am
Error reading item 'PERTPOTS' from INCAR

Last post by graeme « Fri Jul 20, 2012 8:40 am
Replies: 1
by neeti » Sat Jun 02, 2012 3:05 pm

1 Replies

5389 Views

Last post by graeme
Fri Jul 20, 2012 8:40 am
Adsorbed atoms moving inside the metallic slab

Last post by rs1 « Wed Jun 27, 2012 4:22 am

by rs1 » Wed Jun 27, 2012 4:22 am

0 Replies

66075 Views

Last post by rs1
Wed Jun 27, 2012 4:22 am
Theoretical chemistry for dummies??

Last post by khaleel « Mon Jun 25, 2012 11:41 am
Replies: 4
by dadoc » Sun Apr 01, 2012 12:19 am

4 Replies

134515 Views

Last post by khaleel
Mon Jun 25, 2012 11:41 am
electronic minimization not converged

Last post by neb_user « Sat Jun 09, 2012 6:15 am

by neb_user » Sat Jun 09, 2012 6:15 am

0 Replies

46409 Views

Last post by neb_user
Sat Jun 09, 2012 6:15 am
Job does not terminate/continue after convergence in a image

Last post by ckande « Fri Jun 08, 2012 8:31 am
Replies: 8
by ckande » Sat May 12, 2012 4:15 pm

8 Replies

216963 Views

Last post by ckande
Fri Jun 08, 2012 8:31 am
Problem compiling VTST with VASP 4.6.36 with Intel 12.1.1

Last post by ckande « Fri Jun 08, 2012 8:28 am
Replies: 3
by ckande » Tue May 22, 2012 9:04 am

3 Replies

119143 Views

Last post by ckande
Fri Jun 08, 2012 8:28 am
akmc script - kdbquery

Last post by pr-dub « Wed May 23, 2012 9:13 am
Replies: 2
by pr-dub » Wed May 02, 2012 4:28 pm

2 Replies

137814 Views

Last post by pr-dub
Wed May 23, 2012 9:13 am
nebmovie.pl shows "mechanism moving in reverse"

Last post by graeme « Sat May 19, 2012 3:07 am
Replies: 1
by neb_user » Sat May 19, 2012 12:15 am

1 Replies

45622 Views

Last post by graeme
Sat May 19, 2012 3:07 am
Pd magnetic, MAGMOM?!

Last post by lourenco « Tue May 15, 2012 8:04 pm

by lourenco » Tue May 15, 2012 8:04 pm

0 Replies

16224 Views

Last post by lourenco
Tue May 15, 2012 8:04 pm
VASP 5.2.12 tetweight.o hamil_rot.o

Last post by graeme « Sat May 12, 2012 1:00 pm
Replies: 1
by ckande » Sat May 12, 2012 11:57 am

1 Replies

80743 Views

Last post by graeme
Sat May 12, 2012 1:00 pm
Spring = 5 or -5?

Last post by drgao « Fri May 11, 2012 7:23 pm
Replies: 4
by drgao » Fri Apr 27, 2012 8:22 pm

4 Replies

178332 Views

Last post by drgao
Fri May 11, 2012 7:23 pm
OUTCAR necessary ?

Last post by graeme « Thu May 10, 2012 1:10 pm
Replies: 1
by eduard » Thu May 10, 2012 12:12 pm

1 Replies

75507 Views

Last post by graeme
Thu May 10, 2012 1:10 pm
How to plot MEP?

Last post by drgao « Wed May 09, 2012 6:29 pm
Replies: 2
by drgao » Wed May 09, 2012 3:38 pm

2 Replies

111780 Views

Last post by drgao
Wed May 09, 2012 6:29 pm

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