[Pw_forum] the magnetizan calculation

Xi Zhu zhx1984 at gmail.com
Wed Apr 4 09:45:20 CEST 2007


Dear pwscf users;
   I calculate one of metal-organic moleculer use  vasp and pwscf,
with the same gaussianoccupancy, but the pwscf can't give the net
magmom,while vasp can.
It seems the PWSCF is weak to deal with the metal-organic system.does
anyone agree? thanks



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