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Dear all,<BR>
I am trying to calculate phonon at Gamma for insulator material with 38 atoms /cell. I have got this error message:<BR>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><FONT color=#000000><FONT face="Courier New"><SPAN lang=EN-GB style="mso-ansi-language: EN-GB">Program PHONON<SPAN style="mso-spacerun: yes"> </SPAN>v.3.2.3<SPAN style="mso-spacerun: yes"> </SPAN>starts ...<BR><SPAN style="mso-spacerun: yes"> </SPAN>Today is<SPAN style="mso-spacerun: yes"> </SPAN>7Oct2008 at 19: 3:42 <BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>Ultrasoft (Vanderbilt) Pseudopotentials<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR><SPAN style="mso-spacerun: yes"> </SPAN>from phq_readin : error #<SPAN style="mso-spacerun: yes"> </SPAN>1<BR><SPAN style="mso-spacerun: yes"> </SPAN></SPAN>reading inputph namelist<BR><SPAN style="mso-spacerun: yes"> </SPAN>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>stopping ...</FONT></FONT><BR></P>
I tried to figure out by checking several times, but it seems i am missing something...<BR>
thanks a lot for any help.<BR>
Hania Djani-Ait Aissa<BR>
Centre for Development of Advanced Technologies,<BR>
Algiers, Algeria<BR>
<BR>
here my input file:<BR>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000><FONT face="Courier New"># self-consistent calculation<BR>cat > bto.scf.in << EOF<BR><SPAN style="mso-spacerun: yes"> </SPAN>&control<BR><SPAN style="mso-spacerun: yes"> </SPAN>calculation<SPAN style="mso-spacerun: yes"> </SPAN>= 'scf'<BR><SPAN style="mso-spacerun: yes"> </SPAN>restart_mode = 'from_scratch'<BR><SPAN style="mso-spacerun: yes"> </SPAN>pseudo_dir<SPAN style="mso-spacerun: yes"> </SPAN>= '$PSEUDO_DIR/'<BR><SPAN style="mso-spacerun: yes"> </SPAN>outdir<SPAN style="mso-spacerun: yes"> </SPAN>= '$TMP_DIR/'<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&system<BR><SPAN style="mso-spacerun: yes"> </SPAN>ibrav=7<BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(1)=7.294,<BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(3)=8.557,<BR><SPAN style="mso-spacerun: yes"> </SPAN>nat=19<BR><SPAN style="mso-spacerun: yes"> </SPAN>ntyp=3<BR><SPAN style="mso-spacerun: yes"> </SPAN>nbnd=84<BR><SPAN style="mso-spacerun: yes"> </SPAN>ecutwfc=25.0<BR><SPAN style="mso-spacerun: yes"> </SPAN>ecutrho=180.0,<BR><SPAN style="mso-spacerun: yes"> </SPAN><BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&electrons<BR><SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT></SPAN><SPAN lang=DE style="mso-ansi-language: DE"><FONT color=#000000><FONT face="Courier New">conv_thr = 1e-6,<BR><SPAN style="mso-spacerun: yes"> </SPAN>mixing_beta=0.2,<BR><SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT></SPAN><FONT color=#000000><FONT face="Courier New"><SPAN lang=EN-GB style="mso-ansi-language: EN-GB">/<BR>ATOMIC_SPECIES<BR><SPAN style="mso-spacerun: yes"> </SPAN></SPAN></FONT></FONT></P>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><FONT color=#000000><FONT face="Courier New"><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><SPAN style="mso-spacerun: yes"></SPAN><SPAN style="mso-spacerun: yes"> </SPAN>Bi<SPAN style="mso-spacerun: yes"> </SPAN>208.98<SPAN style="mso-spacerun: yes"> </SPAN>083-Bi-ca-d-vgrp_ji.uspp.UPF<BR><SPAN style="mso-spacerun: yes"> </SPAN>Ti<SPAN style="mso-spacerun: yes"> </SPAN>47.867<SPAN style="mso-spacerun: yes"> </SPAN>Ti.pz-sp-van.UPF<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>15.9994<SPAN style="mso-spacerun: yes"> </SPAN>O.pz-van_ak.UPF<BR><SPAN style="mso-spacerun: yes"> </SPAN><BR></SPAN>ATOMIC_POSITIONS<BR><SPAN style="mso-spacerun: yes"> </SPAN>Bi 0.00000000 0.00000000 0.561<BR><SPAN style="mso-spacerun: yes"> </SPAN>Bi 0.00000000 0.00000000 7.994<BR><SPAN style="mso-spacerun: yes"> </SPAN>Bi 0.00000000 0.00000000 1.812<BR><SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT face="Courier New" color=#000000>Bi 0.00000000 0.00000000 6.744<BR><SPAN style="mso-spacerun: yes"> </SPAN>Ti 0.00000000 0.00000000 3.208<BR><SPAN style="mso-spacerun: yes"> </SPAN>Ti 0.00000000 0.00000000 5.347<BR><SPAN style="mso-spacerun: yes"> </SPAN>Ti 0.00000000 0.00000000 4.2785<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.50000000 0.00000000 0.0000<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000 0.50000000 0.0000<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.50000000 0.00000000 2.138<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.50000000 0.00000000 6.417<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000 0.00000000 3.774<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000 0.00000000 4.782<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000 0.00000000 2.745<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000 0.00000000 5.811<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.50000000 0.00000000 0.968<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.50000000 0.00000000 7.587<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000 0.50000000 0.968<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000 0.50000000 7.587<BR><SPAN style="mso-spacerun: yes"> </SPAN>K_POINTS {automatic}<BR><SPAN style="mso-spacerun: yes"> </SPAN>5 5 5 1 1 1<BR>EOF<BR>$ECHO "<SPAN style="mso-spacerun: yes"> </SPAN>running self-consistent calculation in BTO...\c"<BR>$PW_COMMAND < bto.scf.in > bto.scf.out<BR>$ECHO " done"<BR><BR># phonon calculation at Gamma<BR>cat > bto.phG.in << EOF<BR>&inputph<BR>tr2_ph=1.0d-14,<BR>prefix='bto',<BR>epsil=.true.,<BR>amass(1)=208.98,<BR>amass(2)=47.86,<BR>amass(3)=15.99,<BR>outdir='$TMP_DIR/',<BR>fildyn='bto.dynG',<BR>/<BR>0.0 0.0 0.0<BR>EOF<BR>$ECHO "<SPAN style="mso-spacerun: yes"> </SPAN>running the phonon calculation at Gamma...\c"<BR>$PH_COMMAND < bto.phG.in > bto.phG.out<BR>$ECHO " done"</FONT><BR></P></SPAN>
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