Search found 1997 matches

by graeme
Thu May 26, 2005 11:35 pm
Forum: VTSTTools
Topic: xyz to poscar?
Replies: 1
Views: 11451

One issue with xyz->POSCAR is that there is no box in the standard xyz file. There is some jvasp file that is accepted by jmol, which is like an xyz file with a box. There is a script for getting to and from this file to POSCAR. Bill is a big fan of these files.
by graeme
Thu May 26, 2005 11:14 pm
Forum: Bader
Topic: pseudo-potential dependent charges
Replies: 4
Views: 14808

Another quick note about pseudopotentials -- this is clearly an area of concern for using the Bader analysis with vasp CHGCAR files. The vasp folk have said they will provide a way of getting proper core charges. The speed at which this happens is likely related to the interest of their users, so it...
by graeme
Thu May 26, 2005 11:05 pm
Forum: Bader
Topic: pseudo-potential dependent charges
Replies: 4
Views: 14808

The issue with Mg, and all elements on the left side of the periodic table is that the minimal number of valence electrons does not provide enough charge to capture the charge density maximum which should be at the Mg atomic center. For these elements you must use the _pv or _sv potentials to get an...
by graeme
Thu May 26, 2005 2:47 pm
Forum: VTSTTools
Topic: Updated dimer.F
Replies: 3
Views: 9368

The name of the main routine has changed over time, and the older names, such as chain_init, are still present as comments in the code. I've removed the old calls to clearify the code, leaving dimer_init and dimer_force. This is updated in cvs. These changes should not affect the building or running...
by graeme
Wed May 25, 2005 2:23 pm
Forum: VTSTTools
Topic: dimer reorientation
Replies: 1
Views: 6555

maintaining dimer orientation

As you suggest, copying the CONTCAR file to POSCAR in the 01 and 02 directories will be enough. If you have our scripts downloaded, there is a convenient way to archive a finished run and be ready to start a new one from where it left off, using: vfin.pl <archive dir name> This will work with regula...
by graeme
Tue May 24, 2005 2:34 am
Forum: VTSTTools
Topic: Web page and tar.gz file updates
Replies: 0
Views: 7825

Web page and tar.gz file updates

The web page and the vtstscripts.tar.gz has been updated to reflect the current scripts in cvs.
by graeme
Mon May 23, 2005 8:29 pm
Forum: VTSTTools
Topic: New scripts
Replies: 3
Views: 10705

changed names

I've change these script names, using the prefix chg: avgCHGCAR.pl -> chgavg.pl difffCHGCAR.pl -> chgdiff.pl avgPARCHG.pl -> chgparavg.pl I've also set the perl binary to be the general call which works on all platforms. Thanks again for these scripts, I think they will be very useful for visualizin...
by graeme
Mon May 23, 2005 8:26 pm
Forum: VTSTTools
Topic: Updated dimer.F
Replies: 3
Views: 9368

Updated dimer.F

Improved formatting for the out.dat file was checked into cvs. I also added a routine to deal with periodic boundaries into dimer.F.

Chain.F no longer prints that it is doing an NEB calculation for regular vasp runs.

I've updated the tar file.
by graeme
Wed May 18, 2005 9:09 pm
Forum: VTSTTools
Topic: New scripts
Replies: 3
Views: 10705

name changes

The following scripts were modified:

neb_setup.pl -> nebsetup.pl
make_mode.pl -> modemake.pl
chenergy -> /dev/null

nebresults.pl: changed the output format, and called the internal scripts via $Bin/intscript.pl.
by graeme
Wed May 18, 2005 7:52 pm
Forum: Bader
Topic: vaspview binary for tiger
Replies: 0
Views: 9008

vaspview binary for tiger

I've put an OS X binary for vaspview, linking to the native opengl and glut libraries at http://theory.cm.utexas.edu/bader/bin_o ... iew.tar.gz
by graeme
Wed May 18, 2005 1:28 am
Forum: Bader
Topic: Question about the Bader analysis
Replies: 1
Views: 8750

We don't really understand when the changes in main.F add partial core charges and when they don't. For silicon, an extra (roughly) 1.1 electrons are added per atom. To do the Bader analysis, you need to calculate a single Si atom to know what the total charge on Si is. This should be close to 5.093...
by graeme
Wed May 18, 2005 1:06 am
Forum: Bader
Topic: bader - cube files
Replies: 3
Views: 12078

There is a different convention between vasp files and cube files, and this probably applies to dacapo files as well. In one file type, the values in the charge density grid are actually densities, whereas in the other, the values are the number of electrons in the cell. You might try multiplying yo...
by graeme
Sun May 15, 2005 12:01 am
Forum: tsase
Topic: What is this project?
Replies: 1
Views: 16566

What is this project?

There is a growing movement to use python as a scripting language as an interface between codes written in different languages. Python has a built in command line interface and hooks into several graphics and math packages. We would like to wrap potentials written in C, C++, and Fortran so they can ...
by graeme
Mon May 09, 2005 6:49 pm
Forum: VTSTTools
Topic: Wish list
Replies: 2
Views: 9255

Boundary conditions and other user preferences

A very general functionality which would help customize the scripts is the loading of a .vtstrc file in the users home directory by any scripts which could benefit from customization. Such customizations include the preference of boundary conditions [0-1] or [-0.5-0.5] and the writing of direct or C...
by graeme
Mon May 09, 2005 6:45 pm
Forum: VTSTTools
Topic: Wish list
Replies: 2
Views: 9255

NEB -> dimer/lanczos script

To start things off, I would like a script which finds the highest point along an NEB run, from the exts.dat file, and generates starting structures for a dimer or Lanczos run. This way, a structure which is close to a saddle can be found quickly, and reconverged with more accurate parameters.