[Wien] SCF Convergence with mBJ

[Muhammad Sajjad]

Dear F. Tran and P. Bala

The user Qaasim has some problem with his email and can not see your
emails. I am posting on his behalf.

The charge criteria is used (runsp_lapw -cc 0.00001 -in1new 2 -i 200) with
Wirn2k 11 version.
 Analysis of parameter:

The grep :DIS case.scf generates

:DIS

in SCFNi50.scf (showing last 10 / 1 lines)

--- DIS -----------
:DIS  :  CHARGE DISTANCE       ( 0.5610332 for atom    1 spin 2)      0.2378662
:DIS  :  CHARGE DISTANCE       ( 0.5625705 for atom    1 spin 2)      0.2377033
:DIS  :  CHARGE DISTANCE       ( 0.5596997 for atom    1 spin 2)      0.2372355
:DIS  :  CHARGE DISTANCE       ( 0.5610506 for atom    1 spin 2)      0.2370034
:DIS  :  CHARGE DISTANCE       ( 0.5580173 for atom    1 spin 2)      0.2364869
:DIS  :  CHARGE DISTANCE       ( 0.5592747 for atom    1 spin 2)      0.2362548
:DIS  :  CHARGE DISTANCE       ( 0.5563927 for atom    1 spin 2)      0.2357996
:DIS  :  CHARGE DISTANCE       ( 0.5578176 for atom    1 spin 2)      0.2356113
:DIS  :  CHARGE DISTANCE       ( 0.5550182 for atom    1 spin 2)      0.2351496
:DIS  :  CHARGE DISTANCE       ( 0.5562844 for atom    1 spin 2)      0.2349745


Please suggest the possible solution.


Kind Regards

Muhammad Sajjad


On Fri, Dec 5, 2014 at 5:10 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Are you using wien2k_14.x ???
>
> Am 05.12.2014 18:20, schrieb Qasim Mahmood:
>
>>
>>
>> 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
>>
>>
>>
>>
>>
>> */
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> 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
>
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