[Wien] WARNING in CHARGED CELL calculation

[Laurence Marks]

You cannot remove the warning, it is there for all charged cells so users
are aware that no corrections such as those in the references cited are
made.

It is only a warning, for your problem it can be ignored.

On Mon, Apr 29, 2019 at 9:48 AM Santanu Pathak <santanupathak21 at gmail.com>
wrote:

> I am calculating energy and hyperfine parameters for oxide. I have
> performed a neutral cell calculation and then due to performing, made the
> required changes in input files (1. Removed 1 electron, therefore reduced
> :NE by 1 in .in2c file, and 2.  Edited 1st line in .inm file by BROYD
> -1.0   YES). For one particular structure of the oxide, the charged cell
> calculation shows no warning and DOS calculation is meaningful. But any
> calculation with very little change in atomic positions is showing WARNING
> in energy and message in .scf file is following:
>
> :WARN  :        CHARGED CELL with  -1.000
>         an energy correction like C Q**2/(L eps) is not included
> (PRB51,4014; PRB73,35215)
>
> How can this WARNING be taken care of? Thank you.
>
> *Best Regards,*
>
> * Santanu Pathak*
> *Senior Research Fellow*
> *Variable Energy Cyclotron Centre*
>
> *1/AF Bidhan Nagar, Kolkata-700064, India *
>
>
>
>
> On Wed, Mar 6, 2019 at 3:00 PM Santanu Pathak <santanupathak21 at gmail.com>
> wrote:
>
>> I am calculating the electronic structure of oxide material. There's no
>> error in the scf run and DOS, band structure, optical properties are being
>> studied. But after following all the steps for Electron Density plot, *a
>> message 'DIR WRONG'* is coming in *x lapw5* as below.
>>
>> [image: image.png]
>> Therefore electron density plot is not formed as shown below.
>> [image: image.png]
>>
>> How can this problem be solved? Kindly let me know if any further detail
>> is needed about the scf run or structure for solving the problem. Thank you.
>>
>>
>> *Best Regards, *
>>
>> * Santanu Pathak*
>> *Senior Research Fellow*
>> *Variable Energy Cyclotron Centre*
>>
>> *1/AF Bidhan Nagar, Kolkata-700064, India *
>> *Phone no.: 033-2318-4460 / **09163419475*
>>
>>
>>
>

-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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