[Wien] Ghost band error in mbj calculation

[shamik chakrabarti]

Thanks Tran. Its working.....

On Fri, Apr 1, 2016 at 9:16 PM, <tran at 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 <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
>>
>>
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>


-- 
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA
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