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=

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

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