Search found 39 matches

by dano
Tue Jan 10, 2012 11:16 pm
Forum: VTSTTools
Topic: VTST 2.x code updates
Replies: 30
Views: 100264

Re: VTST 2.0 code update

The SS-NEB has been updated to include external pressure set by the PSTRESS tag. A word of caution here is because of the way the VASP's optimizers are bypassed (IBRION=3, POTIM=0.0) VASP determines convergence based only on force components so it is important to check convergence of the stress tens...
by dano
Tue Jan 03, 2012 6:51 pm
Forum: VTSTTools
Topic: VTST 2.x code updates
Replies: 30
Views: 100264

Re: VTST 2.0 code update

PSTRESS is added to the stress tensor after VASP calls the solid-state NEB. Thus it is not accounted for in the projections or the optimizers which work with the NEB. I am working on including this and will post again once it is solved.
by dano
Tue Oct 11, 2011 3:13 pm
Forum: VTSTTools
Topic: the difference of energy in nebss.dat and nebefs.pl
Replies: 1
Views: 4685

Re: the difference of energy in nebss.dat and nebefs.pl

In the nebefs.pl script the last column is the energy relative to the first image this will get written to nebefs.dat when running nebresults.pl ... print " Image Force Stress Volume Magnet Rel Energy \n"; In the nebss.dat file the information printed is a normalized version of the path: ....
by dano
Tue Sep 13, 2011 10:10 pm
Forum: VTSTTools
Topic: vasp 5.2.11
Replies: 5
Views: 13024

Re: vasp 5.2.11

the scalapack function is dlasrt2 in david_inner.F and can be switch with the lapack version dlasrt
by dano
Thu Sep 08, 2011 1:51 pm
Forum: VTSTTools
Topic: quick min algorithem; peridoic spikes
Replies: 3
Views: 8237

Re: quick min algorithem; peridoic spikes

I would be very surprised if your step size was hitting the MAXMOVE parameter. In the Austin version of quick-min the TIMESTEP is the correct flag to change. Making this smaller will keep your images from building up velocity as quickly and they will have a smoother interaction with the potential.
by dano
Thu Sep 08, 2011 1:38 pm
Forum: VTSTTools
Topic: visualise movie.xyz
Replies: 2
Views: 7101

Re: visualise movie.xyz

jmol will also do this frame by frame
by dano
Thu Sep 08, 2011 1:36 pm
Forum: VTSTTools
Topic: chg2cube.pl - strange result
Replies: 10
Views: 15814

Re: chg2cube.pl - strange result

you should consider using vmd
by dano
Wed Sep 07, 2011 3:27 pm
Forum: VTSTTools
Topic: VTST 2.x code updates
Replies: 30
Views: 100264

Re: VTST 2.0 code update

It should be able to handle this case:
You should set:
ICHAIN=0
IMAGES =?
LNEBCELL=.TRUE.
IOPT = 3
http://theory.cm.utexas.edu/vtsttools/neb/
by dano
Tue Aug 03, 2010 8:59 pm
Forum: VTSTTools
Topic: cif2pos.pl script
Replies: 6
Views: 14129

Re: cif2pos.pl script

The script right now only converts cif files that are in p1 symmetry. If you send me your cif file I will attempt to see what is going on. The most current version can be checked out in svn. http://theory.cm.utexas.edu/henkelman/code/
by dano
Thu Apr 29, 2010 8:45 pm
Forum: VTSTTools
Topic: chg2cube.pl - strange result
Replies: 10
Views: 15814

Re: chg2cube.pl - strange result

Nice catch. There was a bug causing the script to skip numbers that ended in a period. The bug has been fixed. And the file has been updated in CVS.
by dano
Mon Apr 26, 2010 4:00 pm
Forum: VTSTTools
Topic: chg2cube.pl - strange result
Replies: 10
Views: 15814

Re: chg2cube.pl - strange result

can you zip the file so it will transfer faster? We have been getting some time out errors
by dano
Thu Dec 17, 2009 5:25 pm
Forum: VTSTTools
Topic: Follow-up NEB questions: Job convergence and optimization
Replies: 2
Views: 8193

Re: Follow-up NEB questions: Job convergence and optimization

We typically decide that the energy is converged on a force criteria because the NEB is really defined for via forces. And in this example your forces are still fairly high I would typically run my INCAR something like this IMAGES=4 ICHAIN=0 LCLIMB=.TRUE. # you are going to want this turned on to qu...
by dano
Sat Dec 05, 2009 6:42 pm
Forum: VTSTTools
Topic: problem related to the setup of images from nebmake.pl
Replies: 3
Views: 7291

Re: problem related to the setup of images from nebmake.pl

not that I am know of but what I do is convert one geometry and then use that geometry to make all my other states.
by dano
Sat Dec 05, 2009 6:40 pm
Forum: VTSTTools
Topic: Questions realted to NEB images and restart NEB calcualtion
Replies: 2
Views: 11496

Re: Questions realted to NEB images and restart NEB calcualtion

1. If you start a normal relaxation at each of the images of an neb the result will be that all your images will minimize to either the initial state or the final state. Thus you can not calculate the TS this way. 2. In my experience 16 images far exceeds the number of images needed for a typical pa...
by dano
Fri Dec 04, 2009 3:59 pm
Forum: VTSTTools
Topic: problem related to the setup of images from nebmake.pl
Replies: 3
Views: 7291

Re: problem related to the setup of images from nebmake.pl

The nebmake.pl script linearly interpolates the images between the initial and finial POSCAR. Typically something unexpected like the cluster of atoms jetting up vertically from the surface, is do to the atoms not being in the same order for the two original POSCAR files. 1) unrealistic intermediate...