Search found 2255 matches

by graeme
Sun Aug 03, 2008 10:11 pm
Forum: VTSTTools
Topic: VTST and no output?
Replies: 1
Views: 5744

Re: VTST and no output?

This is very strange. Are you really saying that your vasp installation without the TST code works without any problems for the same calculation that crashes with the TST code? The multi k-point parallel run, for example, runs fine? Is the makefile the same except for adding the TST objects? Are you...
by graeme
Fri Aug 01, 2008 2:25 pm
Forum: VTSTTools
Topic: DynMat calculations
Replies: 18
Views: 38001

Re: DynMat calculations

Goodness, this is way more difficult than it should be. I was very happy with my ISYM solution. Well, actually, I never had vasp quit after 1 iteration, but with ISYM=1 (the default) they symmetry constraints set many components of the force to be zero and the resulting frequencies are nonsense. Wit...
by graeme
Thu Jul 31, 2008 3:53 am
Forum: VTSTTools
Topic: DynMat calculations
Replies: 18
Views: 38001

Re: DynMat calculations

I think that the problem could be due to a symmetry setting.
For dynamical matrix calculations, you need to turn symmetry off: ISYM=0
by graeme
Mon Jul 28, 2008 1:11 pm
Forum: VTSTTools
Topic: Error while compiling VASP with vtstcode
Replies: 1
Views: 8679

Re: Error while compiling VASP with vtstcode

Try doing a 'make clean' or delete all your .o .mod and .f90 files.
by graeme
Thu Jul 24, 2008 4:44 pm
Forum: Bader
Topic: Charge of C atoms in graphite
Replies: 5
Views: 16148

Re: Charge of C atoms in graphite

It sounds like you are doing everything in the best way we have. I would not, however, conclude that the charges are oscillating as you increase the grid density. The values on each C seem to be converging to a value (+-0.01 e), it is just not equal for each C atom. Perhaps 1 more grid size of 250^3...
by graeme
Wed Jul 23, 2008 6:28 pm
Forum: VTSTTools
Topic: DynMat calculations
Replies: 18
Views: 38001

Re: DynMat calculations

Update:

When I ran your calculation directly, it hangs with the statement:
No initial positions read in

When I add those selective dynamics flags (T T T), it started properly.
by graeme
Wed Jul 23, 2008 6:13 pm
Forum: tsase
Topic: tsse units
Replies: 1
Views: 29198

Re: tsse units

How about: energy: eV distance: A time: 10.18 fs (it is a good exercise to derive this value since it is determined from the other units) mass: amu force: eV/Ang Although we may have a convention, we may have some potentials for which reduced units are more appropriate, such as Lennard-Jones. Here, ...
by graeme
Wed Jul 23, 2008 6:08 pm
Forum: VTSTTools
Topic: DynMat calculations
Replies: 18
Views: 38001

Re: DynMat calculations

Thanks for the files - I'll try running this when I get back to the office. First though, since you have chosen 'selective dynamics' in the poscar file, try adding ' T T T' after each line with coordinates in it. There may be some problem with reading that poscar. Also, looking at your INCAR: if you...
by graeme
Sat Jul 19, 2008 2:59 pm
Forum: Bader
Topic: Charge of C atoms in graphite
Replies: 5
Views: 16148

Re: Charge of C atoms in graphite

Also, are you writing the core charges (LAECHG=.True.) and using this as described at:
http://theory.cm.utexas.edu/bader/vasp.php
by graeme
Fri Jul 18, 2008 2:18 am
Forum: tsase
Topic: Global optimizers?
Replies: 3
Views: 28403

Re: Global optimizers?

Yes, it would be great to see basin hopping, simulated annealing, and perhaps even parallel tempering / replica exchange in tsse.
by graeme
Thu Jul 17, 2008 11:51 pm
Forum: tsase
Topic: PyOpenGL
Replies: 1
Views: 25247

PyOpenGL

Switching from PyOpenGL 2.0.2.01 to 3.0.0b4 seems to have fixed the atom selection problem on the mac for python 2.4. This does make it a little harder for the mac users to install tsse because we no longer have a working set of binary installers at http://pythonmac.org/packages/ Instead, PyOpenGL n...
by graeme
Thu Jul 17, 2008 7:30 pm
Forum: VTSTTools
Topic: DynMat calculations
Replies: 18
Views: 38001

Re: DynMat calculations

I would like to get to the bottom of this. Here are a few ideas: Do you have velocities in your POSCAR file? If so, try removing them. Which version of the vasp source are you using. These POTIM=0 problems used to show up many versions ago, but for 4.6.31 and 4.6.34 (well, and any release in the pas...
by graeme
Wed Jul 16, 2008 11:29 pm
Forum: VTSTTools
Topic: Is my INCAR wrong in NEB ??
Replies: 1
Views: 6350

Re: Is my INCAR wrong in NEB ??

That looks reasonable. We generally find that high precision is unnecessary, but maybe not for your system. You might also start with IBRION=3 and POTIM=0.1 in case you have high initial forces on the NEB images. Using POTIM=1 should be more efficient in the harmonic basin near convergence. But also...
by graeme
Tue Jul 15, 2008 4:27 am
Forum: Bader
Topic: Core charge
Replies: 31
Views: 151160

Re: Core charge

AECCAR1 is written whenever the LAECHG flag is set, but we don't use it for the Bader analysis. The files are described by the author of that code, Martijn Marsman, as: AECCAR0 : the all-electron core charge densities AECCAR1 : the all-electron overlapping atomic charge densities from which a standa...
by graeme
Fri Jul 11, 2008 3:17 pm
Forum: VTSTTools
Topic: a simple question on vfin.pl script
Replies: 2
Views: 6327

Re: a simple question on vfin.pl script

Yes, I think this is expected. The starting position for the continued calculation (POSCAR) will not be the same as the initial POSCAR since the dimer has moved. You would expect it to be the same as the CONTCAR, but it is not. The reason for this is that the CONTCAR always contains the latest confi...