[Wien] partial charges from QTL program
Lyudmila Dobysheva
lyuka17 at mail.ru
Fri Jun 19 18:03:24 CEST 2020
Dear all,
I'd like to obtain the number of electrons from QTL program using new z
and x directions. QTL gives me the qtl file, but can I obtain data like
from lapw2 , that is integrated over energy
:PCS003: PARTIAL CHARGES SPHERE = 3
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL003: 0.0600 0.1350 0.0014 0.0001 0.0380 0.0487 0.0482 0.0004 0.0005
0.0002 0.0002 0.0001
?
These :QTL values projected for new directions?
Best regards
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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