Which is the latest version of dosanalyze.pl?

Vasp transition state theory tools

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limkr
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Joined: Sat Oct 09, 2010 12:56 am

Which is the latest version of dosanalyze.pl?

Post by limkr » Sat Oct 09, 2010 10:43 pm

Hello,

I am wondering which version of dosanalyze.pl is the latest one: one in vtstscripts_0.91.tar.gz or the other in the web http://theory.cm.utexas.edu/vtsttools/scripts/ ? Both results are different each other.

Another question is about inputs of dosanalyze.pl. To run dosanalyze.pl, split_dos should be run first and then we need to get DOS0, DOS1, DOS2, and so on. When dosanalyze.pl. reads DOS1, should there be 4 columns in DOS1: 1st (E-Ef), 2nd (s), 3rd(sum of px,py,pz), and 4th(sum of 5 different partial d)? Is it correct or could you correct it, please?

For ISPIN=2, I am wondering if d band center is calculated from [sum of d_up + sum of d_down] or we need to calculate d band center for spin_up and spin_down seperately. The split_dos in the vtstscripts_0.91.tar.gz can only read 4 columns from DOSCAR and so, should we modify split_dos to make it to read all of the s p d columns from DOSCAR and make sum of s, p, and d to prepare 4 columns of DOS1, DOS2, ... for dosanalyze.pl ?

Thank you,
Donghee

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