Hello everyone,
I have a problem that I'm occupied with for some months now. I want to calculate the difference of two CHGCARs. One of them is an onedimensional infinite wire and the other is one atome in a supercell of 10 times the cell of the infinite chain. What I want to do is:
I want to cut out the chargedensity in the center part of the supercell.
After that I can do the rest (difference ...). Until now I thought that I just have to take the CHGCAR, cut the first lines, then truncate the rest into 20 parts and catting the 10th and 11th part and the first lines (with adapted NGX as NGX_original / 10). But this does not work out, so I'm hoping that some of you can help me.
Thx.
Borninger
truncating of CHGCAR
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Borninger
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truncating of CHGCAR
Last edited by Borninger on Fri Jan 25, 2008 12:14 pm, edited 1 time in total.