[Pw_forum] from electrons : error # 1 charge is wrong

[Lorenzo Paulatto]

Dear Neel,
I only wish to add one remark to what has been already said by Sreekar and  
Gabriele.

> ecutwfc = 40.0

you have specified ecutwfc, but not ecutrho, which will be set to  
4*ecutwfc=160Ry. Nevertheless, as you are using ultrasoft pseudopotential  
your choice is not very wise; you can probably decrease ecutwfc a bit  
(like 25-30%), but your definitely should increase ecutrho consistently  
(about 8-12 times ecutwfc).

best regards.

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
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