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<div>Dear Pietro,</div>
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<div>My scf input file</div>
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<div>&CONTROL</div>
<div> calculation='relax',</div>
<div> outdir='~',</div>
<div> prefix='unit',</div>
<div> verbosity='low',</div>
<div> etot_conv_thr = 1.0D-10 ,</div>
<div> forc_conv_thr = 1.0D-8 ,</div>
<div> pseudo_dir='~' ,</div>
<div> nstep = 200 ,</div>
<div> wf_collect = .true. ,</div>
<div>/</div>
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<div>&SYSTEM</div>
<div> ibrav=0,</div>
<div> celldm(1)=7.7093111752d0,</div>
<div> nat=2,</div>
<div> ntyp=2,</div>
<div> ecutwfc=40,</div>
<div> ecutrho=400,</div>
<div> input_dft='PBE',</div>
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<div>&ELECTRONS</div>
<div> conv_thr=1d-10,</div>
<div> mixing_beta=0.7d0,</div>
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<div>ATOMIC_SPECIES</div>
<div> Br 79.904000d0 br_pbe_v1.4.uspp.F.UPF</div>
<div> Cu 63.546000d0 Cu_pbe_v1.2.uspp.F.UPF</div>
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<div>ATOMIC_POSITIONS {crystal}</div>
<div> Cu 0.6666666073d0 0.3333333142d0 0.5000204705d0</div>
<div> Br 0.3333333927d0 0.6666666858d0 0.4999795295d0</div>
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<div>K_POINTS {automatic}</div>
<div> 40 40 10 0 0 0</div>
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<div>CELL_PARAMETERS {alat}</div>
<div> 1.000000000000d0 0.000000000000d0 0.000000000000d0</div>
<div> -0.500000000000d0 0.866025293982d0 0.000000000000d0</div>
<div> 0.000000000000d0 0.000000000000d0 6.128073175004d0</div>
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<div>Because I make sure that there are no negative photon dispersion, I set very high K-point and threshold.</div>
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<div>thanks,</div>
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<div>LIANG Xiongyi</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>发件人:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> 代表 Pietro Delugas <pdelugas@sissa.it><br>
<b>发送时间:</b> 2017年8月30日 16:43:13<br>
<b>收件人:</b> PWSCF Forum<br>
<b>主题:</b> Re: [Pw_forum] Problem in ph.x (Wrong classes for C_3v)</font>
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<div dir="auto">Dear Liang</div>
Maybe the problem comes from the crystal structure of your system. Could you also send the input of your scf calculation?
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<div dir="auto">Pietro<br>
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<div class="gmail_quote">Il 30 ago 2017 7:51 AM, LEUNG Clarence <liangxy123@hotmail.com> ha scritto:<br type="attribution">
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<p>Dear QE users,</p>
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<p>I want to use QE to calculate photon dispersion by ph.x, but I face with a problem:</p>
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<div> Error in routine divide_class (1):</div>
<div> Wrong classes for C_3v</div>
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and my ph.x input file
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<div>&INPUTPH</div>
<div> outdir='/home/MS70/Clarence/cubr/phonon',</div>
<div> verbosity='low',</div>
<div> prefix = 'unit' ,</div>
<div> tr2_ph = 1.0d-14 ,</div>
<div> ldisp = .true. ,</div>
<div> fildyn = '/home/MS70/Clarence/cubr/phonon/unit.dyn' ,</div>
<div> fildrho ='cubr.drho' ,</div>
<div> nq1 = 8 ,</div>
<div> nq2 = 8 ,</div>
<div> nq3 = 1 ,</div>
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<div>Many thanks.</div>
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<div>LIANG Xiongyi<br>
City University of Hong Kong</div>
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