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 0.00001 -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/__ >> w...@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/__ >> w...@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 >
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