[CPMD-list] spinden file

[Oleg Yazyev]

OY> Dear DR.ALDO,


DAR>> Dear CPMD users,

DAR>> I have done an LSD calculation and I was wondering the meaning of
DAR>> one fo the output files.. is the SPINDEN file = rho_up - rho_down?
DAR>> or is rho_up + rho_down??

or it would be more correct to say that spin-density is defined in
CPMD as

spinden = rho_beta - rho_alpha

OY> spinden = rho_down - rho_up

OY> for me it was also surprise some time ago...




-- 
Best regards,
 Oleg


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Oleg Yazyev
Ecole Polytechnique Fédérale de Lausanne (EPFL)
Institut des Sciences et Ingénierie Chimiques
CH-1015 Lausanne (Switzerland)
Tel.: +41 21 693 9881
E-mail: oleg.yazyev at epfl.ch
WWW: http://icmbcu001.epfl.ch/yazyev/index.html
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