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> 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 >> 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 > +43-1-5880115671 > > _______________________________________________ > 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 >
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