Dear Tran & wien2k users, After running almost 140 iterations when I switch the mixing parameter from 0.05 (initial mixing param.) to 0.2, (as the charge convergence was oscillating within 0.01 for almost 30 odd iterations), ghost band appears at the same cycle (at which I have changed the mixing grid).
Is is that the ghost band appeared due to a sudden change in mixing parameter? Should I wait till the cc goes down to at least 0.001 before I change the mixing grid such that the calculation do not stop at some local minima? Any response is eagerly awaited. Thanks in advance, with regards, On Tue, Apr 5, 2016 at 9:43 AM, shamik chakrabarti <shamik...@gmail.com> wrote: > Thanks Tran. Its working..... > > On Fri, Apr 1, 2016 at 9:16 PM, <t...@theochem.tuwien.ac.at> wrote: > >> Hi, >> >> you can try to start the mBJ calculation with the electron density >> from the GGA+U calculation (before executing runsp_lapw for mBJ, >> copy case.clm/sum/up/dn from the GGA+U calculations). Maybe the >> QTL-B value at the 1st iteration is smaller such that the >> calculation does not stop. This can happen that large QTL-B values >> occur only at the 1st or two first iterations and then disappear. >> >> F. Tran >> >> On Friday 2016-04-01 15:34, shamik chakrabarti wrote: >> >> Date: Fri, 1 Apr 2016 15:34:17 >>> From: shamik chakrabarti <shamik...@gmail.com> >>> Reply-To: A Mailing list for WIEN2k users < >>> firstname.lastname@example.org> >>> To: A Mailing list for WIEN2k users <email@example.com> >>> Subject: [Wien] Ghost band error in mbj calculation >>> >>> >>> Dear wien2k users, >>> I am trying to run an mbj calculation for a >>> spinel >>> compound. It shows ghost-band error in its first cycle. However, either >>> in >>> GGA or GGA+U the same struct file showed no error and calculation >>> converge >>> smoothly. I have check the case.scf2 file & it shows, >>> >>> :WARN : QTL-B value eq. 19.18 in Band of energy -1.72960 ATOM= 38 >>> L= >>> 1 >>> >>> Any response in this regard is greatly awaited. >>> >>> Thanks in advance. >>> >>> with regards, >>> >>> -- >>> Dr. Shamik Chakrabarti >>> Research Associate >>> Electroceramics Lab >>> Dept. of Metallurgical & Materials Engineering >>> IIT Kharagpur >>> Kharagpur 721302 >>> INDIA >>> >>> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://firstname.lastname@example.org/index.html >> >> > > > -- > Dr. Shamik Chakrabarti > Research Associate > Electroceramics Lab > Dept. of Metallurgical & Materials Engineering > IIT Kharagpur > Kharagpur 721302 > INDIA > -- Dr. Shamik Chakrabarti Research Associate Electroceramics Lab Dept. of Metallurgical & Materials Engineering IIT Kharagpur Kharagpur 721302 INDIA
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