Dear P. Bala
Thank you for your suggestions.
Dr. Muhammad Sajjad
On Sun, Dec 7, 2014 at 3:51 PM, Peter Blaha pbl...@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 0.1 -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 atom1 spin 2)
0.2378662
:DIS : CHARGE DISTANCE ( 0.5625705 for atom1 spin 2)
0.2377033
:DIS : CHARGE DISTANCE ( 0.5596997 for atom1 spin 2)
0.2372355
:DIS : CHARGE DISTANCE ( 0.5610506 for atom1 spin 2)
0.2370034
:DIS : CHARGE DISTANCE ( 0.5580173 for atom1 spin 2)
0.2364869
:DIS : CHARGE DISTANCE ( 0.5592747 for atom1 spin 2)
0.2362548
:DIS : CHARGE DISTANCE ( 0.5563927 for atom1 spin 2)
0.2357996
:DIS : CHARGE DISTANCE ( 0.5578176 for atom1 spin 2)
0.2356113
:DIS : CHARGE DISTANCE ( 0.5550182 for atom1 spin 2)
0.2351496
:DIS : CHARGE DISTANCE ( 0.5562844 for atom1 spin 2)
0.2349745
Please suggest the possible solution.
Kind Regards
Muhammad Sajjad
On Fri, Dec 5, 2014 at 5:10 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
mailto:pbl...@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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