[Wien] Ghost band error in mbj calculation

[tran at theochem.tuwien.ac.at]

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 <shamikphy at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at 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
>
>