[Pw_forum] two notations

alan chen chenhanghuipwscf at gmail.com
Thu Feb 21 00:12:41 CET 2008

Dear PWSCF users,
     I have a question about two notations used in the PWSCF output files.
     In the output file of atomic projected DOS, we have: 'state # 27:
atom   5 (O  ), wfc  2 (l=1 m= 3)'. Here 'l=1' means p-state. Physically we
have 'm' quantum number which takes values of -1, 0 , 1. Is the
correspondence of the notation of 'm' in PWSCF to real quantum number as
follows: -1 => 1, 0 => 2, 1=> 3? Or you make some linear combinations of
original quantum states and relabel them as m=1,2,3?
     Also in the output file of atomic projected DOS, we have:  "psi =
0.974*[#  1]+0.014*[#  5]+0.007*[# 14]+0.002*[# 11]+0.001*[# 21]+0.001*[#
25]+''. Is 'psi' the wave function or the modulous square of the wave
function? If 'psi' is the wave function, then why the coefficients in the
decomposition are always positive? The coefficients are supposed to be the
overlap of the Block state and one atomic orbital and are generally complex.
     Thank you very much.

Hanghui Chen
Department of Physics, Yale University
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