[QE-users] Projected Band structure

[Guido Fratesi]

Dear Mayuri,

notice the option:   kresolveddos=.true.   in projwfc calculations.

Then, for example, the DOS files have an additional column with the 
k-point index:

# ik    E (eV)  ldosup(E)  ldosdw(E) pdosup(E)  pdosdw(E)
     1    4.247  0.000E+00  0.000E+00  0.000E+00  0.000E+00
     1    4.257  0.000E+00  0.000E+00  0.000E+00  0.000E+00

You *also* get Lowdin charges, but beware: these should be ignored if 
the k-points in the pw.x run do not integrate the BZ properly (as it 
occurs when plotting bands).

Best,

Guido

-- 
Guido Fratesi

Dipartimento di Fisica
Universita` degli Studi di Milano
Via Celoria 16, 20133 Milano, Italy

email: guido.fratesi at fisica.unimi.it
web:   https://sites.google.com/site/guidofratesi/

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