<br clear="all">sir,<br>i would like to make a self consistent calculation of algaas using espresso  4.0.5 and my input file for calculation is<br><br><a href="http://gaalas.scf.in">gaalas.scf.in</a><br>##################<br>
<br>GaAlAs<br>&control<br>    calculation = 'scf'<br>    restart_mode='from_scratch',<br>    prefix='gaalas',<br>    pseudo_dir = '/home/fubar/Desktop/programming/espresso-4.0.5/pseudo',<br>
    outdir='/home/fubar/tmp'<br>    tprnfor = .true., tstress=.true.<br> /<br>&system<br>    ibrav=  2, celldm(1)=10.68, nat=  16, ntyp= 3,<br>    ecutwfc = 18.0, ecutrho = 50.0, <br>    <br>/<br>&electrons<br>
    mixing_beta = 0.3<br>    conv_thr =  1.0d-4<br>    <br> /<br>ATOMIC_SPECIES<br> Ga   1.    Ga.pz-bhs.UPF<br> As  74.92  As.gon.UPF<br> Al   1.    Al.pbe-rrkj.UPF<br>ATOMIC_POSITIONS<br> Ga     0.25    0.25    0.00<br>
 Ga    0.25    0.00    0.25<br> Ga    0.00    0.25    0.25<br> Ga    0.5    0.25    0.25<br> Ga    0.25    0.25    0.5<br> Ga    0.25    0.5    0.25<br> Ga    0.50    0.50    0.50<br> As    0.125    0.125    0.125<br> As    0.375    0.375    0.00<br>
 As    0.375    0.00    0.375<br> As    0.00    0.375    0.375<br> As    0.625    0.375    0.375<br> As    0.375    0.375    0.625<br> As    0.375    0.625    0.375<br> As    0.625    0.625    0.625<br> Al    0.00    0.00    0.00<br>
 <br>K_POINTS {automatic}<br>2 2 2 0 0 0<br><br>#################<br><br>on terminal $./pw.x < <a href="http://gaalas.scf.in">gaalas.scf.in</a> > gaalas.scf.out<br><br>the output file is <br><br>gaalas.scf.out<br>#################<br>
     Program PWSCF     v.4.0.5  starts ...<br>     Today is 27Aug2009 at 18: 5:35 <br><br>     For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW<br><br>     Current dimensions of program pwscf are:<br>
     Max number of different atomic species (ntypx) = 10<br>     Max number of k-points (npk) =  40000<br>     Max angular momentum in pseudopotentials (lmaxx) =  3<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     from readpp : error #         3<br>     inconsistent DFT read<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br><br>#################<br><br>i m not able to figure out the problem. i would be grateful for any help<br>
thanks in advance<br><br>yours sincerely<br>sreekar guddeti<br>IIT BOMBAY<br>physics undergrad<br>India<br>-- <br>Sreekar Guddeti<br><br>