[Wien] SCF Convergence with mBJ

[Muhammad Sajjad]

Dear P. Bala
Thank you for your suggestions.
Dr. Muhammad Sajjad

On Sun, Dec 7, 2014 at 3:51 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Looks as if he is still using PRATT with a small mixing.
>
> As I said before, update to wien2k_14.2
>
> Am 07.12.2014 06:43, schrieb 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
>> <mailto: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
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> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
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