Search found 12 matches
- Mon May 07, 2007 4:44 pm
- Forum: VTSTTools
- Topic: Best way to run dimer in Vasp?
- Replies: 9
- Views: 21548
- Mon May 07, 2007 4:34 pm
- Forum: VTSTTools
- Topic: Best way to run dimer in Vasp?
- Replies: 9
- Views: 21548
Here is the DIMCAR from one of my runs: Step Force Torque Energy Curvature Angle 1 6.74769 17.61536 -1002.94132 14.73217 44.27777 1 6.74769 7.41450 -1002.94132 3.57505 42.55853 1 6.74769 4.97267 -1002.94132 2.32063 33.29783 1 6.74769 6.96414 -1002.94132 3.73984 17.54976 2 6.54296 5.95716 -1002.75720...
- Mon May 07, 2007 4:05 pm
- Forum: VTSTTools
- Topic: Best way to run dimer in Vasp?
- Replies: 9
- Views: 21548
Thanks. I think I got something to work. I appreciate the help. So, I started a couple of runs and got about 45 ionic iterations before running out of time. During the runs, atoms moved at most 0.3 angstroms. Forces are still pretty high. Starting with random displacements, how many ionic iterations...
- Thu May 03, 2007 2:49 pm
- Forum: VTSTTools
- Topic: Best way to run dimer in Vasp?
- Replies: 9
- Views: 21548
- Thu May 03, 2007 2:07 pm
- Forum: VTSTTools
- Topic: Best way to run dimer in Vasp?
- Replies: 9
- Views: 21548
- Wed May 02, 2007 6:14 pm
- Forum: VTSTTools
- Topic: Best way to run dimer in Vasp?
- Replies: 9
- Views: 21548
Best way to run dimer in Vasp?
I'm trying to find if an oxygen di-interstitial in UO2 can move in a concerted way. I already tested an initial guess with NEB and found it decomposed into two single hops. So, I'm wanting to do some dimer searches. I don't want to bias the searches in terms of guess a saddle point, though I can say...
- Tue Sep 13, 2005 10:52 pm
- Forum: VTSTTools
- Topic: about the ./dymprefactor.pl script
- Replies: 5
- Views: 18037
- Tue Sep 13, 2005 2:59 pm
- Forum: VTSTTools
- Topic: about the ./dymprefactor.pl script
- Replies: 5
- Views: 18037
It is, you need to convert it to Hz for the standard usage of it. Do that by multiplying by the speed of light in cm/s and divide by 10e12. That should do it. (This gives the prefactor in units of TerraHertz.) Graeme, my original script also gave the prefactor in Hz but the new one does not. Is ther...
- Mon Sep 12, 2005 5:24 pm
- Forum: VTSTTools
- Topic: another question in relation to the dynamical matrix method
- Replies: 2
- Views: 12549
It's been a while, but it does look like the <displacement> argument isn't used. It must be that at one point I used it to calculate the actual force constants, rather than just the force difference, which is what it seems it is spitting out right now. So, I'm a little confused as to when it actuall...
- Mon Jul 18, 2005 7:47 pm
- Forum: VTSTTools
- Topic: questions in relation to dynamical matrix method
- Replies: 7
- Views: 21758
Hi, Just my two cents. The parallel version of the code was set up so you could get through all of the degrees of freedom you want to displace more quickly. It's true that you could do it all in multiple single processor runs, but the parallel version was meant to be a bit more convenient. You didn'...
- Thu May 26, 2005 11:09 pm
- Forum: VTSTTools
- Topic: xyz to poscar?
- Replies: 1
- Views: 15864
xyz to poscar?
Is there a script to convert xyz to poscar? I see other scripts involving xyz and vasp files, but not one for this (unless I missed it). A bigger question: is there a simple script to convert output from the ICSD database into POSCAR? Anyone know? I can use CrystalMaker to get an xyz file (hence my ...
- Fri May 20, 2005 7:06 pm
- Forum: VTSTTools
- Topic: New scripts
- Replies: 3
- Views: 18515
New CHG scripts
I added three scripts: avgCHGCAR.pl, avgPARCHG.pl and diffCHGCAR.pl, which either average or subtract CHGCAR/PARCHG files. The two types of files are very similar (CHGCAR vs PARCHG) except in how many entries they have in each line for the charge density on each FFT grid point. For them to work, the...