Search found 9 matches

by lcyin
Wed May 30, 2012 8:48 am
Forum: VTSTTools
Topic: VTST 2.x code updates
Replies: 30
Views: 107021

Re: VTST 2.0 code update

Sorry for my last poster, I already found the method to sovle this problem in this forum.
See viewtopic.php?f=2&t=964
by lcyin
Wed May 30, 2012 6:12 am
Forum: VTSTTools
Topic: VTST 2.x code updates
Replies: 30
Views: 107021

Re: VTST 2.0 code update

I have a trouble to incorporate TSTS 2.04b into newest VASP code as following, dynconstr.f90(164): error #6404: This name does not have a type, and must have an explicit type. [DIR_APP] OPEN(UNIT=g_io%STRUCTINPUT,FILE=DIR_APP(1:DIR_LEN)//'HILLSPOT',STATUS='UNKNOWN') ---------------------------------...
by lcyin
Mon Aug 13, 2007 3:27 am
Forum: VTSTTools
Topic: How to view the file movie.xyz
Replies: 1
Views: 5405

How to view the file movie.xyz

Dear colleagues,

who knows how to view the movie.xyz file given out by nebresults.pl?

Thks.
by lcyin
Thu Jun 14, 2007 2:14 am
Forum: VTSTTools
Topic: Questions about nebresult.pl
Replies: 10
Views: 18570

Yes, I try it once more and it works.

Thank you for your help and additional suggestions.

Thank you, andri.
by lcyin
Wed Jun 13, 2007 12:44 am
Forum: VTSTTools
Topic: Questions about nebresult.pl
Replies: 10
Views: 18570

Hi, andri,

I have sent all NEB run files without WAVECARs to you.
by lcyin
Tue Jun 12, 2007 12:51 pm
Forum: VTSTTools
Topic: Questions about nebresult.pl
Replies: 10
Views: 18570

Dear andri,

I have change the nebconverge.pl script, but it doesn't works and the problem still remains.
by lcyin
Sat Jun 09, 2007 2:29 pm
Forum: VTSTTools
Topic: Questions about nebresult.pl
Replies: 10
Views: 18570

Sorry, I made a mistake. In each subdirectory, vef.pl works and give out a fe.dat file as following 0 1.14866400 -266.112272 0 1 1.15193500 -266.141583 -0.029311 2 1.15533100 -266.200012 -0.08774 3 1.15132200 -266.287043 -0.174771 4 1.13457000 -266.400897 -0.288625 5 1.08159600 -266.538917 -0.426645...
by lcyin
Sat Jun 09, 2007 4:02 am
Forum: VTSTTools
Topic: Questions about nebresult.pl
Replies: 10
Views: 18570

Yes, I used the latest vtsttools downloaded from this website.

Running vef.pl in each subdirectory give me following information:

"grep: OUTCAR: No such file or directory"
"grep: OUTCAR: No such file or directory"

what is happening?

Thks.
by lcyin
Fri Jun 08, 2007 5:43 am
Forum: VTSTTools
Topic: Questions about nebresult.pl
Replies: 10
Views: 18570

Questions about nebresult.pl

Dear Graeme: Here are two questions about the Climbing NEB calculation and analysis. 1)The example INCAR file given in this website show that the NEB convergence criteria take EDIFFG=-0.001, I think this value is often too small for large slab or cluster system, in my (12x8x21 supercell size) slab s...