VTSTTools

Moderator: moderators

New Topic

1091 topics

Page 11 of 22
- Jump to page:
Previous
1
…
9
10
11
12
13
…
22
Next

Announcements

Replies

Views

Last post

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

142548 Views

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

Topics

Replies

Views

Last post

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

156197 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

48834 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

44837 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

10522 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

136997 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

80799 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

193916 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

142471 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

92193 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

116673 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

93197 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

191670 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

23759 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

206576 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

223554 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

83050 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

104910 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

8126 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

8079 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

322193 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

7672 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

12448 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

11975 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

27287 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

140403 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

13643 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

94114 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

23666 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

12135 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

19254 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

19628 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

22384 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

19256 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

9419 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

20757 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

10618 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

6668 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

11874 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

13107 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

11616 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

10552 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

389462 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

14265 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

135915 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

10681 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

8639 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

128052 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

8070 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

14837 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

16888 Views

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

New Topic

1091 topics

Page 11 of 22
- Jump to page:
Previous
1
…
9
10
11
12
13
…
22
Next

Return to Board Index

Forum permissions

You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum