[Pw_forum] POPULATION OF CHARGE

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Thu Feb 23 13:59:59 CET 2012


You can use the projwfc program to project Kohn-Sham wavefunction on  
an atom-centered basis set, and to calculate Lowdin charges, total and  
for different angular-momentum channels. This information is contained  
into the standard output. projwfc produces also a lot of other files.  
Maybe the population of each orbital is contained in one/some of the  
files...
HTH
Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy


Quoting bhabya sahoo <bdslipun at gmail.com>:

> can espresso give the population of charge in in each orbital?
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> b d sahoo
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> reserch scolar
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> mumbai
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