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 <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> 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
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