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SYSTEM =Nb
ENCUT    =400

Ionic relaxation
EDIFF    = 1E-5  !  low accuracy
EDIFFG   =-0.01  !force
AMIX = 0.05
BMIX = 0.0001 ! almost zero, but 0 will crash some versions
AMIX_MAG = 0.3
DOS related values
   LVTOT   =  .TRUE.
   LELF = .TRUE.
   LORBIT = 10       !to calculate TDOS and PDOS of each atom
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wqg1806(½ð±Ò+20):ллָµ¼ 2010-09-24 11:01:43
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