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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

149030 Views

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

Topics

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A question of using NEB

Last post by biliu « Mon Mar 30, 2009 4:23 pm
Replies: 4
by biliu » Sun Mar 29, 2009 2:21 pm

4 Replies

116599 Views

Last post by biliu
Mon Mar 30, 2009 4:23 pm
NEB reference

Last post by graeme « Tue Mar 17, 2009 4:31 pm
Replies: 1
by jameslipd » Sun Mar 15, 2009 2:28 am

1 Replies

9272 Views

Last post by graeme
Tue Mar 17, 2009 4:31 pm
some quation on CI-NEB usuage with vasp

Last post by dano « Sat Mar 14, 2009 9:55 pm
Replies: 9
by simha » Wed Dec 17, 2008 12:53 pm

9 Replies

306477 Views

Last post by dano
Sat Mar 14, 2009 9:55 pm
basic NEB run in VASP

Last post by dano « Thu Mar 12, 2009 8:20 pm
Replies: 6
by ashok » Mon Jan 28, 2008 10:20 pm

6 Replies

141289 Views

Last post by dano
Thu Mar 12, 2009 8:20 pm
rdf.pl

Last post by xhaiyan « Sat Mar 07, 2009 2:16 am
Replies: 2
by xhaiyan » Fri Mar 06, 2009 7:42 am

2 Replies

64967 Views

Last post by xhaiyan
Sat Mar 07, 2009 2:16 am
Who can send me a small sample of CI_NEB calculation?

Last post by LiangZhang « Sat Feb 21, 2009 1:19 am

by LiangZhang » Sat Feb 21, 2009 1:19 am

0 Replies

15711 Views

Last post by LiangZhang
Sat Feb 21, 2009 1:19 am
major bug found in DNEB method

Last post by graeme « Thu Feb 19, 2009 3:17 am
Replies: 2
by cpp6f » Mon Feb 09, 2009 4:43 am

2 Replies

60346 Views

Last post by graeme
Thu Feb 19, 2009 3:17 am
Fermi energy

Last post by graeme « Tue Feb 17, 2009 5:48 am
Replies: 1
by vietbac » Mon Feb 16, 2009 7:17 am

1 Replies

110282 Views

Last post by graeme
Tue Feb 17, 2009 5:48 am
script chg2cube.pl

Last post by dano « Mon Feb 16, 2009 11:51 pm
Replies: 9
by rafter » Tue Sep 02, 2008 9:21 pm

9 Replies

330136 Views

Last post by dano
Mon Feb 16, 2009 11:51 pm
Regarding nebbarrier and about initial and final strcutures

Last post by graeme « Thu Feb 12, 2009 4:39 pm
Replies: 1
by simha » Thu Feb 12, 2009 10:31 am

1 Replies

93429 Views

Last post by graeme
Thu Feb 12, 2009 4:39 pm
DynMat calculations

Last post by dekoning « Fri Jan 30, 2009 3:42 pm
Replies: 18
by vladimirovpv » Sun Jul 13, 2008 7:15 pm
1

2
18 Replies

338856 Views

Last post by dekoning
Fri Jan 30, 2009 3:42 pm
rdf.pl

Last post by graeme « Sat Jan 24, 2009 3:37 am
Replies: 1
by thiruvannamalairavi » Fri Jan 23, 2009 12:44 pm

1 Replies

6675 Views

Last post by graeme
Sat Jan 24, 2009 3:37 am
error Can't locate Vasp.pm in @INC

Last post by andri « Thu Jan 22, 2009 10:47 am
Replies: 1
by rediff » Thu Jan 22, 2009 9:21 am

1 Replies

100352 Views

Last post by andri
Thu Jan 22, 2009 10:47 am
DIMER question

Last post by barryhyc « Wed Jan 14, 2009 6:54 am
Replies: 2
by barryhyc » Mon Jan 12, 2009 7:45 am

2 Replies

81596 Views

Last post by barryhyc
Wed Jan 14, 2009 6:54 am
NEB result strange

Last post by victory2401 « Thu Jan 08, 2009 3:32 am

by victory2401 » Thu Jan 08, 2009 3:32 am

0 Replies

16183 Views

Last post by victory2401
Thu Jan 08, 2009 3:32 am
bader analysis with USPP

Last post by graeme « Sun Dec 28, 2008 1:49 am
Replies: 3
by lanjh » Mon Dec 22, 2008 10:08 am

3 Replies

118898 Views

Last post by graeme
Sun Dec 28, 2008 1:49 am
Two imaginary frequencies are found after dimer calculation

Last post by graeme « Thu Dec 04, 2008 5:48 pm
Replies: 1
by ichthyornis » Thu Dec 04, 2008 11:14 am

1 Replies

10271 Views

Last post by graeme
Thu Dec 04, 2008 5:48 pm
about the secondary-saddle point

Last post by hlzya « Sat Nov 15, 2008 8:29 pm
Replies: 2
by hlzya » Mon Nov 10, 2008 9:24 pm

2 Replies

197353 Views

Last post by hlzya
Sat Nov 15, 2008 8:29 pm
about the dimer and CI-NEB method

Last post by hlzya « Sun Nov 09, 2008 9:56 pm
Replies: 2
by hlzya » Sat Nov 08, 2008 8:10 pm

2 Replies

159318 Views

Last post by hlzya
Sun Nov 09, 2008 9:56 pm
NEB path: general doubts

Last post by gpkmohan « Thu Nov 06, 2008 9:01 am
Replies: 2
by gpkmohan » Wed Nov 05, 2008 1:25 pm

2 Replies

12125 Views

Last post by gpkmohan
Thu Nov 06, 2008 9:01 am
using NEB medium accuracy output to perform high accuracy!

Last post by aakbarz « Wed Nov 05, 2008 12:15 am
Replies: 5
by aakbarz » Tue Nov 04, 2008 8:34 pm

5 Replies

267319 Views

Last post by aakbarz
Wed Nov 05, 2008 12:15 am
Problems converging a NEB run

Last post by dfcox « Mon Nov 03, 2008 10:14 pm
Replies: 2
by dfcox » Mon Nov 03, 2008 12:00 pm

2 Replies

90203 Views

Last post by dfcox
Mon Nov 03, 2008 10:14 pm
about CONTCAR

Last post by graeme « Sat Oct 11, 2008 4:01 pm
Replies: 2
by alick1102 » Thu May 01, 2008 10:03 am

2 Replies

59293 Views

Last post by graeme
Sat Oct 11, 2008 4:01 pm
How to get the minimum energy path?

Last post by graeme « Wed Aug 27, 2008 5:17 pm
Replies: 1
by kxshan » Wed Aug 27, 2008 2:38 am

1 Replies

46067 Views

Last post by graeme
Wed Aug 27, 2008 5:17 pm
wrong transition state with vasp

Last post by andri « Fri Aug 15, 2008 4:31 pm
Replies: 3
by fme » Thu Aug 14, 2008 4:37 pm

3 Replies

179429 Views

Last post by andri
Fri Aug 15, 2008 4:31 pm
VTST and no output?

Last post by graeme « Sun Aug 03, 2008 10:11 pm
Replies: 1
by mehmetb » Sun Aug 03, 2008 6:13 pm

1 Replies

44784 Views

Last post by graeme
Sun Aug 03, 2008 10:11 pm
VTST Installation --(I) Incorrect pragma ignored

Last post by mehmetb « Sun Aug 03, 2008 6:06 pm
Replies: 2
by mehmetb » Sat Aug 02, 2008 10:17 pm

2 Replies

58240 Views

Last post by mehmetb
Sun Aug 03, 2008 6:06 pm
using nebmake.pl

Last post by dfcox « Sun Aug 03, 2008 1:38 am
Replies: 4
by dfcox » Sat Aug 02, 2008 7:57 pm

4 Replies

116907 Views

Last post by dfcox
Sun Aug 03, 2008 1:38 am
Error while compiling VASP with vtstcode

Last post by graeme « Mon Jul 28, 2008 1:11 pm
Replies: 1
by agalya » Mon Jul 28, 2008 4:04 am

1 Replies

10142 Views

Last post by graeme
Mon Jul 28, 2008 1:11 pm
Is my INCAR wrong in NEB ??

Last post by graeme « Wed Jul 16, 2008 11:29 pm
Replies: 1
by matylove » Wed Jul 16, 2008 4:52 am

1 Replies

7921 Views

Last post by graeme
Wed Jul 16, 2008 11:29 pm
a simple question on vfin.pl script

Last post by hlzya « Sat Jul 12, 2008 1:19 am
Replies: 2
by hlzya » Fri Jul 11, 2008 1:42 pm

2 Replies

111716 Views

Last post by hlzya
Sat Jul 12, 2008 1:19 am
About "doslplot.pl" script

Last post by vietbac « Sat Jul 05, 2008 5:56 am
Replies: 4
by againsmile » Tue Jan 22, 2008 8:55 pm

4 Replies

191401 Views

Last post by vietbac
Sat Jul 05, 2008 5:56 am
about optimizer

Last post by graeme « Fri Jul 04, 2008 6:41 pm
Replies: 1
by alick1102 » Thu Jul 03, 2008 5:12 pm

1 Replies

46533 Views

Last post by graeme
Fri Jul 04, 2008 6:41 pm
Scripts to get CHGCAR_spin

Last post by andri « Fri Jun 27, 2008 11:48 pm
Replies: 4
by Jones » Mon Jun 23, 2008 10:07 am

4 Replies

87731 Views

Last post by andri
Fri Jun 27, 2008 11:48 pm
zero diffusion/exhange barrier for an insolvable atom

Last post by graeme « Tue Jun 24, 2008 2:22 am
Replies: 1
by tiger-paw » Mon Jun 23, 2008 5:29 pm

1 Replies

7100 Views

Last post by graeme
Tue Jun 24, 2008 2:22 am
density of states plotting routines

Last post by graeme « Tue Jun 24, 2008 1:58 am
Replies: 2
by graeme » Tue Dec 13, 2005 5:06 am

2 Replies

64383 Views

Last post by graeme
Tue Jun 24, 2008 1:58 am
nb of KPONITS

Last post by graeme « Tue Jun 10, 2008 7:16 pm
Replies: 3
by pmignon » Tue Jun 10, 2008 10:28 am

3 Replies

13825 Views

Last post by graeme
Tue Jun 10, 2008 7:16 pm
neb restart

Last post by graeme « Thu May 22, 2008 3:52 pm
Replies: 1
by lanjh » Thu May 22, 2008 9:09 am

1 Replies

79452 Views

Last post by graeme
Thu May 22, 2008 3:52 pm
Abnormal NEB energy and Convergence problem

Last post by dano « Thu Apr 17, 2008 7:53 pm
Replies: 9
by Yuanxi » Thu Jan 31, 2008 11:50 am

9 Replies

151156 Views

Last post by dano
Thu Apr 17, 2008 7:53 pm
electronic iteration step ---convergence problem due to reco

Last post by alick1102 « Thu Apr 17, 2008 3:12 pm
Replies: 2
by alick1102 » Wed Apr 16, 2008 11:18 am

2 Replies

59751 Views

Last post by alick1102
Thu Apr 17, 2008 3:12 pm
NEB basic questions

Last post by andri « Sat Apr 12, 2008 3:52 pm
Replies: 3
by hykim » Tue Apr 08, 2008 6:42 am

3 Replies

79094 Views

Last post by andri
Sat Apr 12, 2008 3:52 pm
neb results analysis

Last post by graeme « Thu Apr 10, 2008 3:36 pm
Replies: 3
by lanjh » Thu Apr 10, 2008 2:02 am

3 Replies

118957 Views

Last post by graeme
Thu Apr 10, 2008 3:36 pm
error on website for dimer method

Last post by graeme « Wed Mar 05, 2008 2:32 am
Replies: 3
by cpp6f » Sat Mar 01, 2008 5:09 am

3 Replies

70676 Views

Last post by graeme
Wed Mar 05, 2008 2:32 am
Dimer method - convergence criteria

Last post by graeme « Tue Mar 04, 2008 9:16 pm
Replies: 1
by jhawkins » Tue Mar 04, 2008 4:24 pm

1 Replies

8276 Views

Last post by graeme
Tue Mar 04, 2008 9:16 pm
Interstitialcy mechanism

Last post by nerikar « Tue Mar 04, 2008 3:42 pm
Replies: 2
by nerikar » Fri Feb 29, 2008 9:16 pm

2 Replies

9529 Views

Last post by nerikar
Tue Mar 04, 2008 3:42 pm
about dynamical matrix calculation

Last post by graeme « Sat Feb 02, 2008 6:07 am
Replies: 9
by changcs » Fri Jan 18, 2008 5:49 am

9 Replies

25579 Views

Last post by graeme
Sat Feb 02, 2008 6:07 am
about neb sccripts

Last post by piospi « Mon Jan 14, 2008 1:06 pm
Replies: 7
by kxshan » Fri Jan 04, 2008 1:32 am

7 Replies

124012 Views

Last post by piospi
Mon Jan 14, 2008 1:06 pm
What is the use of CENTCAR from the dimer run?

Last post by graeme « Thu Jan 10, 2008 4:33 pm
Replies: 1
by abitees » Thu Jan 10, 2008 2:33 pm

1 Replies

8519 Views

Last post by graeme
Thu Jan 10, 2008 4:33 pm
Tests for the VTST

Last post by graeme « Mon Jan 07, 2008 1:35 am
Replies: 1
by aab » Sun Jan 06, 2008 10:57 pm

1 Replies

8586 Views

Last post by graeme
Mon Jan 07, 2008 1:35 am
about NEB convergence

Last post by lanjh « Thu Jan 03, 2008 8:40 am

by lanjh » Thu Jan 03, 2008 8:40 am

0 Replies

70000 Views

Last post by lanjh
Thu Jan 03, 2008 8:40 am

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