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

Santanu Pathak santanupathak21 at gmail.com
Mon May 13 08:12:09 CEST 2019


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*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190513/0d88b397/attachment.html>


More information about the Wien mailing list