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Visualizing charge-density differencies
Posted: Mon Dec 05, 2005 1:53 pm
by pabi
Hello,
Does anyone know how to visualize the charge-density differencies? How to subctract data from two (or more) CHGCARs, e.g with and without an adsorbate? Which program is the most appropriate?
Thanks in advance
Visualizing charge-density differencies
Posted: Tue Dec 06, 2005 10:54 am
by admin
1) make sure that all charge densities are written on the same grid
(same unit cell and FFT-mesh sizes)
2) subtract the different charge desities from one another (this
can be done by writing a small script or program)
3) visualize the difference charge density with an appropriate
tool (like the data explorer or STREnder).
STREnder was developed and is distributed by Dr. Daniel Spisak
http://cms.mpi.univie.ac.at/spisak/
please contact him if you want to use his software package
Visualizing charge-density differencies
Posted: Fri Dec 16, 2005 3:16 pm
by bossten
I have done such thing by matlab and opendx
Visualizing charge-density differencies
Posted: Sun Dec 18, 2005 6:18 am
by Amy
you also can use the p4vasp to visulalize the charge density difference directly, don't need do the subtract calculation