[Wien] Reason of WARNING in :ENE for charged cell calculation

[Laurence Marks]

Yes, it leads to the :WAR in the energy.

For safety do "grep -e WAR case.scf" to make sure there is nothing else.

_____
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

On Mon, May 13, 2019, 07:09 Santanu Pathak <santanupathak21 at gmail.com>
wrote:

>
> As far as I know that the following warning cannot be removed for charged
> calculations and this can be ignored.
> :WARN  :        CHARGED CELL with  -1.000
>         an energy correction like C Q**2/(L eps) is not included
> (PRB51,4014; PRB73,35215)
>
> Now my query is that, *does this 'WARN' induces 'WARNING' in energy* in
> scf file for charged calculations? Because I cannot find any error message
> in the *.error files ( * = dstart, lapw, lapw1, lapw2, lcore, mixer).
>
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =      -123045.80142799
>
> Hope the query understandable.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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