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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

Topics

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How to generate the whole movie

Last post by graeme « Tue Apr 29, 2014 2:00 pm
Replies: 1
by Jiang12 » Mon Apr 28, 2014 5:52 am

1 Replies

54031 Views

Last post by graeme
Tue Apr 29, 2014 2:00 pm
NEB:convergence issues.

Last post by mishralu « Fri Apr 25, 2014 9:48 am
Replies: 5
by pgopal » Fri Apr 16, 2010 8:16 pm

5 Replies

128249 Views

Last post by mishralu
Fri Apr 25, 2014 9:48 am
nebbarrier, no distance output

Last post by Jiang12 « Wed Apr 23, 2014 4:22 am
Replies: 4
by Jiang12 » Tue Apr 22, 2014 10:18 am

4 Replies

93852 Views

Last post by Jiang12
Wed Apr 23, 2014 4:22 am
NEB Convergence fails (EDDDAV: Call to ZHEGV failed. Return)

Last post by mishralu « Sun Apr 20, 2014 12:40 pm
Replies: 1
by mishralu » Sun Apr 20, 2014 11:31 am

1 Replies

60247 Views

Last post by mishralu
Sun Apr 20, 2014 12:40 pm
pre-convergence before Cl-NEB

Last post by kambiz « Mon Apr 07, 2014 10:25 pm
Replies: 2
by kambiz » Mon Apr 07, 2014 7:55 am

2 Replies

74616 Views

Last post by kambiz
Mon Apr 07, 2014 10:25 pm
How many images should I set up?

Last post by kambiz « Mon Apr 07, 2014 8:41 am
Replies: 1
by yat » Wed Apr 02, 2014 1:46 am

1 Replies

59939 Views

Last post by kambiz
Mon Apr 07, 2014 8:41 am
Install error with dimer.f90

Last post by ddloc84 « Sat Apr 05, 2014 3:22 am
Replies: 4
by ddloc84 » Thu Apr 03, 2014 8:35 am

4 Replies

119734 Views

Last post by ddloc84
Sat Apr 05, 2014 3:22 am
frequency at saddle point

Last post by lxs234 « Tue Apr 01, 2014 10:40 am

by lxs234 » Tue Apr 01, 2014 10:40 am

0 Replies

21387 Views

Last post by lxs234
Tue Apr 01, 2014 10:40 am
The SS-NEB - external pressure set

Last post by Jiang12 « Fri Mar 28, 2014 8:56 am
Replies: 3
by Jiang12 » Thu Mar 27, 2014 2:28 am

3 Replies

122313 Views

Last post by Jiang12
Fri Mar 28, 2014 8:56 am
initial velocities for MD after a normal mode calculation

Last post by graeme « Thu Mar 27, 2014 7:33 pm
Replies: 5
by kai » Thu Mar 06, 2014 10:28 pm

5 Replies

129739 Views

Last post by graeme
Thu Mar 27, 2014 7:33 pm
Distance in the ss-neb calculation

Last post by graeme « Tue Mar 25, 2014 2:04 pm
Replies: 1
by Jiang12 » Tue Mar 25, 2014 3:18 am

1 Replies

54647 Views

Last post by graeme
Tue Mar 25, 2014 2:04 pm
How to perform ss-neb

Last post by Jiang12 « Sun Mar 16, 2014 2:45 am
Replies: 2
by Jiang12 » Sat Mar 15, 2014 9:14 am

2 Replies

68891 Views

Last post by Jiang12
Sun Mar 16, 2014 2:45 am
No Imaginary frequency

Last post by lxs234 « Sun Mar 09, 2014 3:44 pm
Replies: 1
by lxs234 » Tue Mar 04, 2014 11:54 am

1 Replies

7635 Views

Last post by lxs234
Sun Mar 09, 2014 3:44 pm
NEB running on multiple nodes

Last post by ng00822 « Sun Mar 02, 2014 12:35 am
Replies: 1
by ng00822 » Thu Feb 27, 2014 8:21 pm

1 Replies

7732 Views

Last post by ng00822
Sun Mar 02, 2014 12:35 am
normal modes from DYNAMICAL MATRIX

Last post by kai « Fri Feb 28, 2014 4:32 pm
Replies: 6
by kai » Tue Feb 25, 2014 6:26 pm

6 Replies

179453 Views

Last post by kai
Fri Feb 28, 2014 4:32 pm
SS-neb

Last post by graeme « Tue Feb 25, 2014 2:06 pm
Replies: 1
by debs » Tue Feb 25, 2014 11:17 am

1 Replies

7108 Views

Last post by graeme
Tue Feb 25, 2014 2:06 pm
non-symmetric CI-NEB profile

Last post by randome « Fri Feb 21, 2014 4:06 am
Replies: 4
by randome » Tue Feb 18, 2014 12:08 pm

4 Replies

11346 Views

Last post by randome
Fri Feb 21, 2014 4:06 am
TS search of CH4 on Ni(111)

Last post by graeme « Thu Feb 13, 2014 10:51 pm
Replies: 3
by jasius » Thu Feb 13, 2014 3:56 pm

3 Replies

11116 Views

Last post by graeme
Thu Feb 13, 2014 10:51 pm
Frequencies in a dynamical matrix calculation

Last post by graeme « Wed Feb 12, 2014 3:19 pm
Replies: 9
by paspanin » Fri Jan 24, 2014 9:22 am

9 Replies

24918 Views

Last post by graeme
Wed Feb 12, 2014 3:19 pm
Calculating dynamical matrix using VTST 3.0c(d): a problem

Last post by MNPopov « Wed Feb 05, 2014 1:59 pm
Replies: 4
by MNPopov » Wed Jan 29, 2014 3:14 pm

4 Replies

92754 Views

Last post by MNPopov
Wed Feb 05, 2014 1:59 pm
VTST optimizer stops

Last post by graeme « Mon Feb 03, 2014 12:44 am
Replies: 5
by jasius » Fri Dec 27, 2013 11:11 am

5 Replies

12406 Views

Last post by graeme
Mon Feb 03, 2014 12:44 am
How do we choose SIGMA

Last post by graeme « Fri Jan 31, 2014 8:49 pm
Replies: 1
by jianmin » Fri Jan 31, 2014 3:33 pm

1 Replies

60151 Views

Last post by graeme
Fri Jan 31, 2014 8:49 pm
VESTA Charge Density Plotting - Legend

Last post by JasselM « Wed Jan 29, 2014 11:40 am

by JasselM » Wed Jan 29, 2014 11:40 am

0 Replies

21342 Views

Last post by JasselM
Wed Jan 29, 2014 11:40 am
NEB Convergence

Last post by graeme « Tue Jan 28, 2014 10:39 pm
Replies: 3
by thomasd » Wed Oct 02, 2013 5:45 am

3 Replies

11208 Views

Last post by graeme
Tue Jan 28, 2014 10:39 pm
How to use the 'neb2lan.pl' ?

Last post by todali « Fri Jan 17, 2014 9:25 am

by todali » Fri Jan 17, 2014 9:25 am

0 Replies

16912 Views

Last post by todali
Fri Jan 17, 2014 9:25 am
xdat2xyz.pl giving me error

Last post by captainalright « Fri Jan 17, 2014 12:45 am

by captainalright » Fri Jan 17, 2014 12:45 am

0 Replies

17377 Views

Last post by captainalright
Fri Jan 17, 2014 12:45 am
SS-NEB DEFECTS

Last post by rafaelbna « Thu Jan 16, 2014 6:39 pm

by rafaelbna » Thu Jan 16, 2014 6:39 pm

0 Replies

18889 Views

Last post by rafaelbna
Thu Jan 16, 2014 6:39 pm
SS-NEB DEFECTS

Last post by rafaelbna « Thu Jan 16, 2014 6:39 pm

by rafaelbna » Thu Jan 16, 2014 6:39 pm

0 Replies

15769 Views

Last post by rafaelbna
Thu Jan 16, 2014 6:39 pm
NEB interpolation: nebmake.pl

Last post by ccccc « Wed Jan 15, 2014 2:30 pm
Replies: 2
by ccccc » Tue Jan 14, 2014 11:02 am

2 Replies

8659 Views

Last post by ccccc
Wed Jan 15, 2014 2:30 pm
compilation of VTST3.0d in VASP 5.3.3

Last post by lsl « Tue Jan 14, 2014 2:25 pm

by lsl » Tue Jan 14, 2014 2:25 pm

0 Replies

18438 Views

Last post by lsl
Tue Jan 14, 2014 2:25 pm
CHGDIFF.pl - Different atom numbers

Last post by JasselM « Fri Jan 10, 2014 10:42 am
Replies: 2
by JasselM » Thu Jan 09, 2014 4:13 pm

2 Replies

9645 Views

Last post by JasselM
Fri Jan 10, 2014 10:42 am
Continuing NEB with CI-NEB

Last post by graeme « Thu Jan 02, 2014 3:24 am
Replies: 1
by ng00822 » Thu Jan 02, 2014 3:10 am

1 Replies

6022 Views

Last post by graeme
Thu Jan 02, 2014 3:24 am
NEB optimization fluctuating

Last post by jasius « Tue Dec 17, 2013 8:50 pm
Replies: 4
by jasius » Sun Dec 15, 2013 5:09 pm

4 Replies

10682 Views

Last post by jasius
Tue Dec 17, 2013 8:50 pm
unspecified error at the gradient step

Last post by jasius « Tue Dec 17, 2013 12:12 pm
Replies: 3
by jasius » Mon Dec 16, 2013 10:48 pm

3 Replies

12231 Views

Last post by jasius
Tue Dec 17, 2013 12:12 pm
dimer compilation problem

Last post by jasius « Mon Dec 16, 2013 6:06 pm
Replies: 3
by jasius » Mon Dec 16, 2013 3:33 pm

3 Replies

10725 Views

Last post by jasius
Mon Dec 16, 2013 6:06 pm
SS-NEB error report

Last post by graeme « Mon Dec 16, 2013 5:31 pm
Replies: 1
by mxiangying » Sun Dec 15, 2013 11:45 am

1 Replies

9937 Views

Last post by graeme
Mon Dec 16, 2013 5:31 pm
Troble converging cNEB calculation

Last post by graeme « Fri Dec 13, 2013 2:24 am
Replies: 15
by mtgarvey » Mon May 13, 2013 7:42 pm
1

2
15 Replies

244881 Views

Last post by graeme
Fri Dec 13, 2013 2:24 am
the problem of using neb scripts

Last post by weishenimr « Sun Dec 08, 2013 3:06 am
Replies: 4
by 1211642662 » Mon Nov 12, 2012 3:17 am

4 Replies

13188 Views

Last post by weishenimr
Sun Dec 08, 2013 3:06 am
CI-NEB Convergence Issue?

Last post by graeme « Fri Dec 06, 2013 4:55 am
Replies: 4
by mtgarvey » Thu Nov 21, 2013 7:23 pm

4 Replies

89611 Views

Last post by graeme
Fri Dec 06, 2013 4:55 am
NEB optimization fails after +40 ionic steps

Last post by foster362 « Thu Dec 05, 2013 11:06 pm
Replies: 2
by foster362 » Thu Dec 05, 2013 9:42 pm

2 Replies

9895 Views

Last post by foster362
Thu Dec 05, 2013 11:06 pm
NEB compilation for vasp4.36 (bbm.F)

Last post by graeme « Thu Nov 21, 2013 11:57 pm
Replies: 1
by ravi.agarwal » Thu Nov 21, 2013 8:49 pm

1 Replies

7942 Views

Last post by graeme
Thu Nov 21, 2013 11:57 pm
Dimer force higher than EDIFFG when job finishes

Last post by yeehaw « Tue Oct 01, 2013 4:21 pm

by yeehaw » Tue Oct 01, 2013 4:21 pm

0 Replies

74317 Views

Last post by yeehaw
Tue Oct 01, 2013 4:21 pm
Energy mismatch between NEB/Single Point

Last post by ng00822 « Tue Sep 17, 2013 8:34 pm
Replies: 2
by ng00822 » Tue Sep 17, 2013 3:33 am

2 Replies

7356 Views

Last post by ng00822
Tue Sep 17, 2013 8:34 pm
ISYM=0 for endpoint calculations?

Last post by yuka « Mon Sep 16, 2013 12:18 am
Replies: 5
by yuka » Thu Sep 12, 2013 2:20 am

5 Replies

13194 Views

Last post by yuka
Mon Sep 16, 2013 12:18 am
FIRE Implementation

Last post by olderandcolder « Thu Sep 12, 2013 4:24 am

by olderandcolder » Thu Sep 12, 2013 4:24 am

0 Replies

14497 Views

Last post by olderandcolder
Thu Sep 12, 2013 4:24 am
VTST version 3.0a compatibility

Last post by graeme « Wed Sep 11, 2013 9:13 pm
Replies: 4
by eduard » Tue Oct 23, 2012 1:37 pm

4 Replies

92523 Views

Last post by graeme
Wed Sep 11, 2013 9:13 pm
Number of NEB images

Last post by graeme « Wed Sep 11, 2013 2:07 am
Replies: 1
by Minho » Sun Sep 08, 2013 8:37 am

1 Replies

6276 Views

Last post by graeme
Wed Sep 11, 2013 2:07 am
HOMO-LUMO/Spin Gap

Last post by graeme « Tue Aug 06, 2013 5:35 pm
Replies: 3
by eden_anteneh » Fri Aug 02, 2013 11:22 pm

3 Replies

13305 Views

Last post by graeme
Tue Aug 06, 2013 5:35 pm
Incorrect vibration mode after ci-neb convergency

Last post by lgxyz « Mon Aug 05, 2013 1:10 am

by lgxyz » Mon Aug 05, 2013 1:10 am

0 Replies

59304 Views

Last post by lgxyz
Mon Aug 05, 2013 1:10 am
Convergence problem with CI-NEB

Last post by graeme « Tue Jul 30, 2013 7:44 pm
Replies: 8
by sapper1 » Mon Jan 07, 2013 7:26 pm

8 Replies

180959 Views

Last post by graeme
Tue Jul 30, 2013 7:44 pm

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