[Q-e-developers] About INPUT_XSPECTRA

[Guido Fratesi]

Dear QE-developers,

please take into considerations the following comments on some 
specifications from the file INPUT_XSPECTRA which are maybe not fully 
accurate:

1) "xerror" is said to be in eV, but it seems from xspectra.f90 that it 
is actually dimensionsless (it is checked against the ratio 
|S(i)-S(i-1)|/|S(i)|, where S(i) is the spectrum at iteration i)

2) "r_paw(1:...)" but in the code r_paw argument starts from 0. [It 
could also help stating in the same file that the index runs over 
l-quantum numbers, rather than, e.g., atomic types]

Best regards,
Guido Fratesi

-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy

Phone: +39 02 6448 5183
email: fratesi at mater.unimib.it