[Pw_forum] algaas scf calculation

[sreekar guddeti]

hello,
sorry for posting something which has already been discussed in the forum. i
figured out and it is something to do with matching the nature of
pseudopotentials of all the entities involved.



On Thu, Aug 27, 2009 at 6:10 PM, sreekar guddeti
<colonel.sreekar at gmail.com>wrote:

>
> sir,
> i would like to make a self consistent calculation of algaas using
> espresso  4.0.5 and my input file for calculation is
>
> gaalas.scf.in
> ##################
>
> GaAlAs
> &control
>     calculation = 'scf'
>     restart_mode='from_scratch',
>     prefix='gaalas',
>     pseudo_dir = '/home/fubar/Desktop/programming/espresso-4.0.5/pseudo',
>     outdir='/home/fubar/tmp'
>     tprnfor = .true., tstress=.true.
>  /
> &system
>     ibrav=  2, celldm(1)=10.68, nat=  16, ntyp= 3,
>     ecutwfc = 18.0, ecutrho = 50.0,
>
> /
> &electrons
>     mixing_beta = 0.3
>     conv_thr =  1.0d-4
>
>  /
> ATOMIC_SPECIES
>  Ga   1.    Ga.pz-bhs.UPF
>  As  74.92  As.gon.UPF
>  Al   1.    Al.pbe-rrkj.UPF
> ATOMIC_POSITIONS
>  Ga     0.25    0.25    0.00
>  Ga    0.25    0.00    0.25
>  Ga    0.00    0.25    0.25
>  Ga    0.5    0.25    0.25
>  Ga    0.25    0.25    0.5
>  Ga    0.25    0.5    0.25
>  Ga    0.50    0.50    0.50
>  As    0.125    0.125    0.125
>  As    0.375    0.375    0.00
>  As    0.375    0.00    0.375
>  As    0.00    0.375    0.375
>  As    0.625    0.375    0.375
>  As    0.375    0.375    0.625
>  As    0.375    0.625    0.375
>  As    0.625    0.625    0.625
>  Al    0.00    0.00    0.00
>
> K_POINTS {automatic}
> 2 2 2 0 0 0
>
> #################
>
> on terminal $./pw.x < gaalas.scf.in > gaalas.scf.out
>
> the output file is
>
> gaalas.scf.out
> #################
>      Program PWSCF     v.4.0.5  starts ...
>      Today is 27Aug2009 at 18: 5:35
>
>      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
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from readpp : error #         3
>      inconsistent DFT read
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> #################
>
> i m not able to figure out the problem. i would be grateful for any help
> thanks in advance
>
> yours sincerely
> sreekar guddeti
> IIT BOMBAY
> physics undergrad
> India
> --
> Sreekar Guddeti
>
>


-- 
Sreekar Guddeti
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090827/a322d0f4/attachment.html>