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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