[Wien] SCF Convergence with mBJ

[Peter Blaha]

Are you using wien2k_14.x ???

Am 05.12.2014 18:20, schrieb Qasim Mahmood:
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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.
>
> With many thanks and true regards
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> Mr.Qasim Mahmood
> /*
> */Ph.D Schollar, PU,Lahore,Pakistan/*
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671