New scripts

Vasp transition state theory tools

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andri
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Posts: 117
Joined: Tue Apr 26, 2005 6:20 am

New scripts

Post by andri »

New scripts under vtstscripts are:

1) nebef.pl : Gets the energy and force for each images in a neb chain
2) nebsetup.pl : Sets up a linear neb chain from two POSCARs
3) make_mode.pl : (Under construction). Makes a MODECAR for the lanczos method used by VASP.

Scripts made obsolete by this:

1) intPOS
2) nebforce.pl
3) nebcontrun.pl
4) pclean (alias)

As with all new scripts, they should be used with extreme caution to begin with and ALL problems should be reported back asap.

Andri
graeme
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Posts: 1998
Joined: Tue Apr 26, 2005 4:25 am
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name changes

Post by graeme »

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.
buber
Posts: 12
Joined: Wed May 11, 2005 5:04 pm

New CHG scripts

Post by buber »

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 ENAUG of each file must be the same. This is typically not a problem, unless, for example, in one system you have Si and P but in the second only Si. Since P has a large ENAUG, the one with only Si will have a different one and this affects the FFT grid, if I recall correctly.

These are crude, but may serve as a good starting point for further work.

Blas
graeme
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Posts: 1998
Joined: Tue Apr 26, 2005 4:25 am
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changed names

Post by graeme »

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 visualizing charge density differences. The output from these scripts should work with vaspview.
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