[Wien] WARNING in CHARGED CELL calculation

[Santanu Pathak]

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*
>
>
>
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