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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

149653 Views

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

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CI-NEB calculations on Pt13 nanoclusters

Last post by ifampiou « Wed Jun 25, 2014 2:29 am
Replies: 8
by ifampiou » Wed Jun 25, 2014 12:53 am

8 Replies

20012 Views

Last post by ifampiou
Wed Jun 25, 2014 2:29 am
Error running dimrun example VTST 2.04b & 2.03b VASP 4.6.36

Last post by mwchang « Thu Jun 19, 2014 10:29 am
Replies: 8
by mtgarvey » Wed Jun 06, 2012 8:03 pm

8 Replies

231537 Views

Last post by mwchang
Thu Jun 19, 2014 10:29 am
With LCLIMB = TRUE LNEBCELL=TRUE

Last post by graeme « Tue Jun 17, 2014 2:45 am
Replies: 5
by Jiang12 » Mon Jun 16, 2014 5:54 am

5 Replies

160749 Views

Last post by graeme
Tue Jun 17, 2014 2:45 am
lanczos: so long a journey

Last post by hakuna « Tue May 27, 2014 1:54 am

by hakuna » Tue May 27, 2014 1:54 am

0 Replies

50083 Views

Last post by hakuna
Tue May 27, 2014 1:54 am
STOL or Sltol for lanczos

Last post by graeme « Sat May 24, 2014 2:43 pm
Replies: 1
by hakuna » Sat May 24, 2014 10:18 am

1 Replies

46212 Views

Last post by graeme
Sat May 24, 2014 2:43 pm
ions don't move

Last post by graeme « Wed May 07, 2014 2:52 am
Replies: 2
by jasius » Tue May 06, 2014 8:11 pm

2 Replies

10712 Views

Last post by graeme
Wed May 07, 2014 2:52 am
L-BFGS moves fixed atoms

Last post by graeme « Fri May 02, 2014 3:28 am
Replies: 4
by ehermes » Mon Apr 07, 2014 9:50 pm

4 Replies

142019 Views

Last post by graeme
Fri May 02, 2014 3:28 am
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

83135 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

200256 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

146632 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

95281 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

120695 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

96395 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

198053 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

24178 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

212772 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

231102 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

85475 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

107987 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

8380 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

8219 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

331885 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

7808 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

12712 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

12197 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

27746 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

144887 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

13922 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

97465 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

24071 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

12359 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

19673 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

20063 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

22910 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

19814 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

9588 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

21190 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

10969 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

6809 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

12116 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

13311 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

11820 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

10700 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

403037 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

14523 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

140568 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

10859 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

8843 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

132123 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

8246 Views

Last post by ng00822
Tue Sep 17, 2013 8:34 pm

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