Hi,<br>According to INPUT_PH, <br><table style="border: 2px solid rgb(181, 181, 0); margin-bottom: 10px; table-layout: auto; background-color: rgb(255, 255, 255);" width="100%"><tbody><tr><th style="padding: 2px 2px 2px 10px; background: rgb(255, 255, 153) none repeat scroll 0% 0%; -moz-background-clip: -moz-initial; -moz-background-origin: -moz-initial; -moz-background-inline-policy: -moz-initial;" align="left" valign="top" width="20%">
epsil</th>
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LOGICAL</td>
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<i>Default:</i></td>
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.false.
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<tr><td colspan="2" align="left" valign="top"><blockquote><pre>If .true. in a q=0 calculation for a non metal the<br>macroscopic dielectric constant of the system is<br>computed. Do not set epsil to .true. if you have a<br>
metallic system or q/=0: the code will complain and stop.<br> </pre></blockquote></td></tr></tbody></table><br>Therefore, your system should be a metal, and phonon code complained and stopped.<br><br>Please supply your affiliation!<br>
Regards,<br><br><div class="gmail_quote">On Sat, Apr 25, 2009 at 11:39 PM, 玮 王 <span dir="ltr"><<a href="mailto:wangweiphysics@yahoo.com.cn">wangweiphysics@yahoo.com.cn</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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<div>Dear all, </div>
<div> I want to calculate phonon frequencies at Gamma for superconductor KOs2O6, according to the example02, first I run scf calculation using pw.x command without any error, but when I perform the phonon calculation, the error appears as forrows:</div>
<div> from phq_readin: error # 1</div>
<div> no elec. field with metals</div>
<div>Who can tell me why? Thank you very much!</div>
<div> </div>
<div>The input files as follows:</div>
<div><a href="http://kos2o6.scf.in" target="_blank">kos2o6.scf.in</a></div>
<div> &CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = '/home/ww/data/kos2o6/' ,<br> wfcdir = '/home/ww/data/kos2o6/' ,<br>
pseudo_dir = '/home/ww/PWscf/pseudo/' ,<br> prefix = 'kos2o6' ,<br> /<br> &SYSTEM</div>
<div> ibrav = 2,<br> celldm(1) = 19.0945,<br> nat = 18,<br> ntyp = 3,<br> ecutwfc = 60 ,<br> ecutrho = 600
,<br> occupations = 'smearing' ,<br> degauss = 0.03<br> smearing = 'gauss' ,<br> /<br> &ELECTRONS<br> conv_thr = 1.0D-8 ,<br>
mixing_beta = 0.7 ,<br> /<br>ATOMIC_SPECIES<br> K 39.10000 K.pbe-sp.UPF<br> Os 190.20000 Os.pbe-n-van.UPF<br> O 16.00000 O.pbe-van_ak.UPF<br>ATOMIC_POSITIONS crystal<br>
....</div>
<div>K_POINTS {automatic}<br> 10 10 10 0 0 0<br></div>
<div><a href="http://kos2o6.phG.in" target="_blank">kos2o6.phG.in</a>:</div>
<div> phonons of kos2o6 at Gamma<br> &inputph<br> tr2_ph=1.0d-14,<br> prefix='kos2o6',<br> epsil=.true.,<br> amass(1)=39.10,<br> amass(2)=190.2,<br> amass(3)=16.00,<br> outdir='/home/ww/data/kos2o6/',<br>
fildyn='kos2o6.dynG',<br> /<br>0.0 0.0 0.0<br></div></td></tr></tbody></table><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>