[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