Search found 2255 matches
- 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...
- 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...
- 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
For dynamical matrix calculations, you need to turn symmetry off: ISYM=0
- 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.
- 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...
- 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.
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.
- 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, ...
- 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...
- 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
http://theory.cm.utexas.edu/bader/vasp.php
- 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.
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...
- 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...
- 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...
- 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...
- 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...