[Pw_forum] nscf error

[Axel Kohlmeyer]

On Wed, Nov 7, 2012 at 10:36 AM, Shamsu Abubakar <say457 at yahoo.co.uk> wrote:

> Dear Q.E Users.
> I'm trying to do nscf calculation for GaAs, but i always recieved an error
> in my output file  that i can't to understand. can someone please help?
>
> error.
>      Initial potential from superposition of free atoms
>      Check: negative starting charge=   -0.011310Initial potential from
> superposition of free atoms
>      Check: negative starting charge=   -0.011310
>

well, you have doubled output.
that is suspicious. could it be
that you are trying to run in parallel
with a non-parallel executable?

axel.


>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from potinit : error #         1
>      starting and expected charges differ
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
>  However, below is the input file i used.
> &CONTROL
>                  calculation = 'nscf' ,
>                 restart_mode = 'from_scratch' ,
>                      outdir = '/home/?????/>>>>/espresso-4.1.2/bin/' ,
>                   pseudo_dir =
> '/home/??????/<<<</espresso-4.1.2/upf_files/' ,
>  /
>  &SYSTEM
>                        ibrav = 1,
>                    celldm(1) = 24,
>                         nat  =  2,
>                         ntyp = 2,
>                      ecutwfc = 30.D0 , ,
>                      ecutrho = 120 ,
>                        nelec = 8,
>  /
>  &ELECTRONS
>  /
> ATOMIC_SPECIES
>     Ga  69.723   Ga.pw91-n-van.UPF
>     As  74.92160 As.pw91-n-van.UPF
> ATOMIC_POSITIONS angstrom
>   Ga       3.476869398   0.000000000   0.000000000
>   As       6.048316602   0.000000000   0.000000000
>
> K_POINTS   automatic
>   3  3  1   0 0 0
>
> Any suggestion or help is highly appreciated.
> Shamsu Abubakar
> Postgraduate student UPM.
>
>
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>



-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.
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