[Wien] Seeking assistance to rectify missing plot with Analysis In SCF

213214018 at nitt.edu 213214018 at nitt.edu
Mon Apr 18 08:42:27 CEST 2016


Dear W2k users,
I convey the greets to Dr.Blaha for his assistance with that I have  
specified the spin of Fe & other elements of BFO.
The SCF has been initiated and converged after 40 cycles for the  
ENERGY but the notice popped up,

in cycle 40    ETEST: .0000015050000000   CTEST: .0009601
  LAPW0 END
  LAPW1 END
  LAPW1 END
  LAPW2 END
  LAPW2 END
  CORE  END
  CORE  END
  MIXER END
   charge in SCF NOT CONVERGED.
Is it fine to carry on with the calculations and also during the  
convergence check i.e analysis, none of the plots showed  
up(ENE,FER,MMTOT,MMI,)

Note:

:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -276961.59054335
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -276961.59054084
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -276961.59054059
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -276961.59054187

:MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    0.00061
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =    0.00041

Kindly, provide me guidance in rectifying this problem with a suitable  
solution ASAP.


Regards,
KAARTHIKEYAN S
NITT.


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