[Pw_forum] Charge is wrong ...in the output file

[Eyvaz Isaev]

>      charge is wrong

Did you any search in PW forum archive? You will be surprized how many times this question has been asked.

Then see your scf.out file how many electrons you have.  Most likely you have odd number. 

Besides, I would recommend to start with a simple system to learn the code (using examples provided) and then start with a complex system.

> Charge is wrong ...in the output file

No, charge is wrong due to your incorrect input data.


Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com