[Pw_forum] POPULATION OF CHARGE

2012-02-23 Thread GAO Zhe 
in the output of projwfc.x, Lowdin Charge


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 

At 2012-02-23 20:06:56,"bhabya sahoo"  wrote:
can espresso give the population of charge in in each orbital?






















b d sahoo


reserch scolar




mumbai
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[Pw_forum] POPULATION OF CHARGE

2012-02-23 Thread bhabya sahoo 
can espresso give the population of charge in in each orbital?











b d sahoo

reserch scolar


mumbai
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[Pw_forum] POPULATION OF CHARGE

2012-02-23 Thread Giuseppe Mattioli 

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 :

> can espresso give the population of charge in in each orbital?
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