Hello Dear Mehmet<br>I am newbie like you. I suggest to you this page(<a href="http://www.fisica.uniud.it/%7Egiannozz/QE-Tutorial/" target="_blank">http://www.fisica.uniud.it/~giannozz/QE-Tutorial/</a>) , It is very useful for me. I think this can help you.<br>
With best wishes<br><br>Mohsen Modaresi<br>Dep. Physics Ferdowsi University Iran<br> <br><br><div class="gmail_quote">2009/11/10 Mehmet Baturay <span dir="ltr"><<a href="mailto:emiss_pemiss@hotmail.com">emiss_pemiss@hotmail.com</a>></span><br>
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Hi All.. i am newbie. i am trying to learn PWscf..<br>i am Working on Cu2MnAl.<br>But when i clicke d the run i am getting one error. if u help me i will be happy.<br>The Error :<br><br> Program PWSCF v.4.1.1 starts ...<br>
Today is 10Nov2009 at 15: 8:14 <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> Waiting for input...<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from read_namelists : error # 208<br> reading namelist control <br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br>My input Data: <br><br> &CONTROL<br>
title = Cu2MnAl ,<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = '/home/mehmet/Masaüstü/temp/' ,<br>
pseudo_dir = '/home/mehmet/Masaüstü/pseudo2/' ,<br> prefix = 'cma' ,<br> tstress = .true. ,<br> tprnfor = .true. ,<br> lberry = .false. ,<br>
gdir = 3 ,<br> /<br> &SYSTEM<br> ibrav = 2,<br> celldm(1) = 11.172,<br> nat = 14,<br> ntyp = 3,<br> ecutwfc = 30 ,<br>
ecutrho = 350 ,<br> /<br> &ELECTRONS<br> conv_thr = 1.0D-5 ,<br> mixing_mode = 'plain' ,<br> mixing_beta = 0.7 ,<br> /<br>ATOMIC_SPECIES<br>
Cu 63.54600 Cu.pbe-d-rrkjus.UPF <br> Mn 54.93805 Mn.pbe-sp-van.UPF <br> Al 26.98154 Al.pbe-rrkj.UPF <br>ATOMIC_POSITIONS crystal <br> Cu 0.250000000 0.250000000 0.250000000 <br> Cu 0.750000000 0.750000000 0.750000000 <br>
Mn 0.000000000 0.000000000 0.000000000 <br> Al 0.500000000 0.500000000 0.500000000 <br><hr>Keep your friends updated— <a href="http://www.microsoft.com/middleeast/windows/windowslive/see-it-in-action/social-network-basics.aspx?ocid=PID23461::T:WLMTAGL:ON:WL:en-xm:SI_SB_5:092010" target="_blank">even when you’re not signed in.</a></div>
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