[Pw_forum] algaas scf calculation

[sreekar guddeti]

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
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