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 <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/* _________________________________________________ Wien mailing list w...@zeus.theochem.tuwien.ac.__at <mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> SEARCH the MAILING-LIST at: http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 <tel:%2B43-1-5880115671> _________________________________________________ Wien mailing list w...@zeus.theochem.tuwien.ac.__at <mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> SEARCH the MAILING-LIST at: http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
