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

[dev sharma]

Dear Sir,
 what i was find in my output file  ,  is that  the structure is  metallic
and asking for smearing and nosym see output below. I am doing  calculation
on ZnO doped with N, with one Zn replaced by N. Sir any comment or
suggestion on this as ZnO is a insulator with band gap 3.32 eV approx. And
when i am giving the smearing and set nosym=.true., the error is removed and
positions are being releaxed.


 Program PWSCF     v.4.0.2  starts ...
     Today is 24Sep2009 at 15:13:53

     Parallel version (MPI)

     Number of processors in use:       4
     R & G space division:  proc/pool =    4

     For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

     Current dimensions of program pwscf are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Message from routine setup:
     the system is metallic, specify occupations
     Message from routine setup:
     Dynamics, you should have no symmetries


Thanks In Advance,
Neel Singh ,
University of Delhi,
India



On Thu, Sep 24, 2009 at 1:41 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote:

> 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
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
>
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