CHG file

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neo · #1 Post by **neo** » Wed Oct 13, 2010 6:18 am

In the CHG file there are lattice parameters than atomic positions and after that there are 10 lines which extends to the end of file. It is written in the manual that they are chagre density multiplied by volume. What each of these lines contains as total charge density can be written in a sinle line. If somebody knows please reply Thanks in advance

neo · #2 Post by **neo** » Wed Oct 13, 2010 7:58 am

<span class='smallblacktext'>[ Edited Wed Oct 13 2010, 10:02AM ]</span>

forsdan · #3 Post by **forsdan** » Wed Oct 13, 2010 2:26 pm

I do apologize, but I do not understand your question. Can you please clarify what you mean by "What each of these lines contains as total charge density can be written in a sinle line."?

/Dan
<span class='smallblacktext'>[ Edited Wed Oct 13 2010, 04:28PM ]</span>

riche · #4 Post by **riche** » Tue Oct 19, 2010 9:33 am

the numbers written in CHG or CHGCAR are the charge density on each FFT grid. In fact, it is on a single column to be exact. What you need is to write a script having 3 loops, then you may store the charge density in a 3d matrix.