<div dir="ltr"><br><div class="gmail_quote"><br><div dir="ltr"><div><div><div><div><div>Dear all,<br><br></div>I am trying to calculate phonon frequencies for a ternary compound with pnma space group.<br><br></div>This is the dyn0 file:<br>
<br>Â Â 4Â Â 6Â Â 2<br>Â 24<br>Â Â 0.000000000000000E+00Â Â 0.000000000000000E+00Â Â 0.000000000000000E+00<br>
  0.286346548372504E-07  0.000000000000000E+00 -0.264947969115102E+00<br>  0.000000000000000E+00  0.285279951552526E+00  0.000000000000000E+00<br>  0.286346548372504E-07  0.285279951552526E+00 -0.264947969115102E+00<br>
  0.000000000000000E+00  0.570559903105052E+00  0.000000000000000E+00<br>  0.286346548372504E-07  0.570559903105052E+00 -0.264947969115102E+00<br>  0.000000000000000E+00 -0.855839854657579E+00  0.000000000000000E+00<br>
  0.286346548372504E-07 -0.855839854657579E+00 -0.264947969115102E+00<br>  0.278547735404513E+00  0.000000000000000E+00  0.222877983527052E-07<br>  0.278547764039168E+00  0.000000000000000E+00 -0.264947946827304E+00<br>
  0.278547735404513E+00  0.285279951552526E+00  0.222877983527052E-07<br>  0.278547764039168E+00  0.285279951552526E+00 -0.264947946827304E+00<br>  0.278547735404513E+00  0.570559903105052E+00  0.222877983527052E-07<br>
  0.278547764039168E+00  0.570559903105052E+00 -0.264947946827304E+00<br>  0.278547735404513E+00 -0.855839854657579E+00  0.222877983527052E-07<br>  0.278547764039168E+00 -0.855839854657579E+00 -0.264947946827304E+00<br>
 -0.557095470809026E+00  0.000000000000000E+00 -0.445755967054105E-07<br> -0.557095442174371E+00  0.000000000000000E+00 -0.264948013690699E+00<br> -0.557095470809026E+00  0.285279951552526E+00 -0.445755967054105E-07<br>
 -0.557095442174371E+00  0.285279951552526E+00 -0.264948013690699E+00<br> -0.557095470809026E+00  0.570559903105052E+00 -0.445755967054105E-07<br> -0.557095442174371E+00  0.570559903105052E+00 -0.264948013690699E+00<br>
 -0.557095470809026E+00 -0.855839854657579E+00 -0.445755967054105E-07<br> -0.557095442174371E+00 -0.855839854657579E+00 -0.264948013690699E+00<br><br></div>more details:<br>conv_thr=1.D-12<br>ecutwfc=60<br>degauss=0.001<br>
smearing= 'mp'<br>Total force=0.000033<br><br></div><div>Eg is about 1.2 eV<br></div><div><br></div>The <a href="http://ph.in" target="_blank">ph.in</a> input:<br><br>&inputph<br>Â recover=.false. ,<br>Â tr2_ph=1.0d-12,<br>
 ldisp=.true. ,<br>
</div>Â nq(1)=4, nq(2)=6, nq(3)=2,<br><div>Â amass(1)=***,<br>Â amass(2)=***,<br>Â amass(3)=***,<br>Â outdir='../tmp',<br>Â prefix='***-pnma',<br>Â fildyn='***.dyn',<br><br></div><div>I have problem with convergence. The job will be stopped after 100 iterations in dyn9.<br>
<br><br></div><div>Thanks for your help,<br></div><div>Rohollah<br></div></div>
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