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afonari/VASP-displace_10RC

Last active December 10, 2015 15:09
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VASP-displace_10RC
VASP-displace version 1.0RC
MIT license, please see copyright description in the script, also.
Official web-page: http://alexandr-fonari.github.io/2013/05/24/displacing-atoms-along-normal-mode-VASP.html
Folders:
frequency-calc - frequency calculation (vasprun.xml from this folder is required to obtain DISPCAR).
d-0.0 - optimized geometry SCF.
d-0.1, d-0.5, d-1.0 - displaced geometries by 0.1, 0.5 and 1 characteristic length, respectively.
Files:
VASP-displace_10RC.pl - the script.
DISPCAR - generated using VASP-displace_10RC.pl script. Atomic positions from this file are used in the displaced-geometries calculations.
README - this file.
plot.txt - listed energy differences vs. displacement
plot.pdf - plot resulting from plot.txt
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