[Wien] SCF Convergence with mBJ

[Peter Blaha]

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
>     Getreidemarkt 9
>     A-1060 Vienna
>     Austria
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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
-----------------------------------------