[Wien] SCF Convergence with mBJ

[tran at theochem.tuwien.ac.at]

Hi,

Magnetic systems can be very difficult to converge and even
more with mBJ. But, without knowing more details it's difficult
to help you. Which criteria of convergence for energy (-ec) and
charge (-cc) are you using? During how many iterations
did you let the calculation running? You could also
do "grep :DIS case.scf" to show use how the distance charge
behaves.

F. Tran

On Fri, 5 Dec 2014, Qasim Mahmood wrote:

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> Dear User
> Could you please let me know what changes we can make to converge our calculations with mBJ ( at50% doping). I have done almost all the steps that i know, like
> to change mixing factor, switch to MSRI from PRATT within 6 to 10 cycles, use dense k-mesh etc.
> My system is a magnetic ternary alloy where the magnetic ion is Co.
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> With many thanks and true regards
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> Mr.Qasim Mahmood
> Ph.D Schollar, PU,Lahore,Pakistan
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