[Pw_forum] phonon with nspin=2 - not implemented ?

Konstantin Kudin konstantin_kudin at yahoo.com
Sun Dec 9 17:13:52 CET 2007


 All,

 I ran the following PW/PH calculation for an insulating system:
PW input:
nspin=2
multiplicity=1
starting_magnetization(1)=0.15
starting_magnetization(2)=-0.15

 Then, the PH code crashed with the message:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from phq_readin : error #         1
     The phonon code with constrained magnetization is not yet
available

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 Compared to other options already in PH, the one with nspin=2 for
insulators seems rather less demanding. Is there any big reason why it
is not implemented? Or, can one use some kind of a workaround here?

 Thanks!
 Kostya


      ____________________________________________________________________________________
Be a better friend, newshound, and 
know-it-all with Yahoo! Mobile.  Try it now.  http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ 




More information about the users mailing list