<br>hello,<br>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.<br><br><br><br><div class="gmail_quote">
On Thu, Aug 27, 2009 at 6:10 PM, sreekar guddeti <span dir="ltr"><<a href="mailto:colonel.sreekar@gmail.com">colonel.sreekar@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<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" target="_blank">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" target="_blank">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><font color="#888888">Sreekar Guddeti<br><br>
</font></blockquote></div><br><br clear="all"><br>-- <br>Sreekar Guddeti<br><br>