[Pw_forum] charge analysis

[Giuseppe Mattioli]

Dear Rajkamal A.
projwfc.x can read pw.x wavefunctions (provided it finds them somewhere...) and it gives you an output containing a) projections of all the Kohn-Sham 
orbitals on a Lowdin basis set, and b) Lowdin charges on all the atoms. This is a typical input:

 &projwfc
    prefix = 'same_prefix_of_pw.x_calculation'
    outdir = 'same_outdir_of_pw.x_calculation'
    filproj = 'prefix.proj'
    filpdos = 'prefix.pdos'
    ngauss = 0,
    degauss = 0.01,
    DeltaE = 0.01,
 /

HTH

Giuseppe

On Saturday, July 11, 2015 04:06:08 PM Raj kamal wrote:
> hi , i am new to this quantum espresso ....i need to calculate charge
> analysis for graphene intercalated single lithium atom .can u please anyone
> give me input files for that. thanks in advance.

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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