[Pw_forum] Charge on individual atom

[Giuseppe Mattioli]

Dear Amita
Use the projwfc.x postprocessing tool. At the end of its output you'll find Lowdin charges and a spilling parameter indicating how much of the total 
charge density does not fit into the Lowdin partitioning.
N.B.: the "on-the-fly" estimates of atomic charge you see in pw.x output when you perform nspin=2 calculations are not accurate! Use always projwfc.x, 
or other external tools like, e.g., Bader analysis, see http://theory.cm.utexas.edu/henkelman/code/bader/
HTH
Giuseppe

On Friday, October 28, 2016 02:32:34 PM Amita Sihag wrote:
> Dear all
> How can i find charge value on individual atom in Quantum Espresso with
> nonmagnetic calculations i.e. taking nspin=1 .Please suggest the necessary.
> 
> 
> Thank you
> Amita
> Dept of Chemistry
> Indian Institute of Technology Gandhinagar

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   Giuseppe Mattioli                            
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