Search found 117 matches

by andri
Thu Sep 20, 2012 11:20 pm
Forum: VTSTTools
Topic: Instanton code in VTST
Replies: 1
Views: 6222

Re: Instanton code in VTST

I haven't used it in about six years now, but my guess is that the images are moving more slowly than usual since the forces are actually scaled with the number of images in the FPI chain. For that reason the forces are smaller than you might be used to.
by andri
Wed May 13, 2009 10:07 pm
Forum: VTSTTools
Topic: extra line in POSCAR by nebmake.pl
Replies: 5
Views: 19781

Re: extra line in POSCAR by nebmake.pl

No, it is much simpler just to add the "Seletive dynamics" tag to the original POSCAR files. It will not negatively affect your calculations, see http://cms.mpi.univie.ac.at/vasp/vasp/node61.html

Or you can probably delete the extra blank line as well.
by andri
Wed May 13, 2009 5:09 pm
Forum: VTSTTools
Topic: extra line in POSCAR by nebmake.pl
Replies: 5
Views: 19781

Re: extra line in POSCAR by nebmake.pl

You get the blank line since the script wants to read in a "Selective dynamics" line between the line listing number of atoms and "Direct".
by andri
Tue May 12, 2009 3:58 pm
Forum: VTSTTools
Topic: extra line in POSCAR by nebmake.pl
Replies: 5
Views: 19781

Re: extra line in POSCAR by nebmake.pl

Can you post the header of your original POSCAR file?
by andri
Tue May 05, 2009 9:02 pm
Forum: VTSTTools
Topic: Using con2xyz.pl
Replies: 2
Views: 9273

Re: Using con2xyz.pl

Because of historical reasons you first need to run vasp2con.pl (as vasp2con.pl CONTCAR) which will generate a CONTCAR.con file. Then use con2xyz.pl on the new .con file.
by andri
Sun Apr 26, 2009 4:58 pm
Forum: VTSTTools
Topic: Simple question on DYNMAT
Replies: 6
Views: 18371

Re: Simple question on DYNMAT

Plus this implementation uses forward difference while IBRION = 5 uses centered (or higher). So it will require half as many steps to build up the Hessian matrix.
by andri
Sat Apr 11, 2009 6:39 pm
Forum: VTSTTools
Topic: about the neb2dim.pl script
Replies: 5
Views: 14563

Re: about the neb2dim.pl script

I had to add use FindBin qw($Bin); use lib "$Bin"; to the top of the script. I also made the (unnecessary) following change. $d12 = `$Bin/dist.pl $d1/POSCAR $d2/POSCAR` ; # open (DIST, "$Bin/dist.pl $d1/POSCAR $d2/POSCAR |") ; # $d12 = <DIST> ; close DIST ; If it works, report ba...
by andri
Thu Jan 22, 2009 10:47 am
Forum: VTSTTools
Topic: error Can't locate Vasp.pm in @INC
Replies: 1
Views: 9050

Re: error Can't locate Vasp.pm in @INC

Did you download the entire .tar.gz package or just the nebmake.pl script?
by andri
Thu Nov 20, 2008 12:28 am
Forum: Bader
Topic: Bader test case on vasp
Replies: 2
Views: 9209

Re: Bader test case on vasp

Your results look good to me as well. They are for instance very symmetric. Based on the difference in electronegativity, As has a higher value than Si, it may be reasonable to expect As to attract electrons towards it resulting in a 5+ value.
by andri
Fri Nov 14, 2008 12:25 am
Forum: Bader
Topic: Difference in charges
Replies: 2
Views: 8588

Re: Difference in charges

There was a slight error in the code as it was originally implemented and reported in the Comp. Mat. Sci 2006 article. This as now been subsequently been corrected, see the latter two publications at the website (http://theory.cm.utexas.edu/vtsttools/bader). The smaller error you mention is probably...
by andri
Mon Nov 10, 2008 10:26 pm
Forum: VTSTTools
Topic: about the secondary-saddle point
Replies: 2
Views: 8290

Re: about the secondary-saddle point

It is of course meaningful to search for 2nd order saddle points. The dimer method as implemented in VASP will not however converge to such a saddle since it maximizes the potential energy function in only one degree of freedom while minimizing in all other. You might perhaps get some idea about the...
by andri
Tue Nov 04, 2008 11:53 pm
Forum: VTSTTools
Topic: using NEB medium accuracy output to perform high accuracy!
Replies: 5
Views: 12855

Re: using NEB medium accuracy output to perform high accuracy!

How low are the forces in the original band? Is it possible that you are not using the same POTCAR file in the two runs?
by andri
Mon Aug 25, 2008 3:48 pm
Forum: Bader
Topic: FFT grid resolution convergence problem
Replies: 4
Views: 12411

Re: FFT grid resolution convergence problem

Can you post your error?
by andri
Fri Aug 22, 2008 10:02 pm
Forum: Bader
Topic: FFT grid resolution convergence problem
Replies: 4
Views: 12411

Re: FFT grid resolution convergence problem

Have you read through viewtopic.php?f=1&t=368 ? It's a similar system.
by andri
Fri Aug 15, 2008 4:31 pm
Forum: VTSTTools
Topic: wrong transition state with vasp
Replies: 3
Views: 10490

Re: wrong transition state with vasp

Is that with IBRION = 1? Is so, you should really look into using the optimizers developed by the Henkelman group instead. See http://theory.cm.utexas.edu/vtsttools/optimizers/ and JCP , 128(13), 134106, 2008