<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:12pt"><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> /<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<br> 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> 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<br> me?<br><br>Sincerely,<br><br>BOUTAIBA Farouk<br>Laboratory of
Material <br>University of Science and Technology of Oran<br>31000 Oran Algeria<br></pre><div> </div><div style="font-family: arial,helvetica,sans-serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br> </div> </div> </div></body></html>