<br><br><div class="gmail_quote">On Wed, Dec 19, 2012 at 4:30 PM, farouk boutaiba <span dir="ltr"><<a href="mailto:boutaiba_f@yahoo.fr" target="_blank">boutaiba_f@yahoo.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div style="font-size:12pt;font-family:arial,helvetica,sans-serif"><div><span><br></span></div><div> </div><pre>Dear all,<br> <br>I try to calculate phonon for LiAu compound with QE 4.3.1.<br><br>The input file are:<br>
---------------------------------------------------------------------<br> &control<br> calculation = 'scf'<br> restart_mode='from_scratch',<br> prefix='LiAu',<br> tprnfor = .true.,<br>
tstress =.true.,<br> pseudo_dir = '/root/espresso-4.3.1/pseudo/',<br> outdir='/home/lpmf/tmp/'<br></pre></div></div></blockquote><div>Here i can see your out directory which is not same as given in &inputph. <br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:12pt;font-family:arial,helvetica,sans-serif"><pre> /<br> &system<br> ibrav= 2, celldm(1) =11.97, nat= 4, ntyp= 2,<br>
lspinorb=.true.,<br> noncolin=.true.,<br> starting_magnetization=0.0,<br> occupations='smearing',<br> degauss=0.02,<br> smearing='mp',<br> ecutwfc =80.0,<br> ecutrho =240.0,<br> /<br>
&electrons<br> mixing_beta = 0.7,<br> conv_thr = 1.0d-8<br> /<br>ATOMIC_SPECIES<br> Li
6.941 Li.pz-mt_fhi.upf<br> Au 196.96 Au.pz-mt_fhi.upf<br>ATOMIC_POSITIONS<br> Li 0.00 0.00 0.00<br> Au 0.25 0.25 0.25 <br> Au 0.50 0.50 0.50<br> Li 0.75 0.75 0.75<br>K_POINTS AUTOMATIC<br>4 4 4 1 1 1<br>-------------------------------------------------------------------------------<br>
and:<br><br>phonons of AlAs<br> &inputph<br> tr2_ph=1.0d-14,<br> prefix='LiAu',<br> ldisp=.true.,<br> nq1=4, nq2=4, nq3=4<br> amass(1)=06.941,<br> amass(2)=196.96,<br> outdir='/root/tmp/',<br></pre>
</div></div></blockquote><div>????????????? <br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:12pt;font-family:arial,helvetica,sans-serif">
<pre> fildyn='LiAu.dyn',<br> /<br>---------------------------------------------------------------------------------<br>For the first q-point it works, but for the last 5 q-points, i get the following error message:<br>
<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>from davcio : error # 21<br>error while writing to file <br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>stopping <br><br>Can someone help
me?<br><br></pre></div></div></blockquote><div>Everyone can help you except you can give your proper affiliation. <br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div style="font-size:12pt;font-family:arial,helvetica,sans-serif"><pre>Sincerely,<br><br>BOUTAIBA Farouk<br><br><br></pre></div></div><br>_______________________________________________<br>
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