[Pw_forum] nscf error

[Bramha Pandey]

On Wed, Nov 7, 2012 at 3:10 PM, Axel Kohlmeyer <akohlmey at gmail.com> wrote:

>
>
>
> 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 ,
>>
> you can try with  not giving the 'ecutrho' flag in system field. If
pseudopotential is USPP then put it 8-10 times of ecutwfc and if NCPP no
need to set it.


>                        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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-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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