thank you <br>at first ,i searched the forum ,i thougt maybe my nq3 is not suitable, so i reset it 1 or 2,but the problem is still exists<br>i put the pw.x input <br>scf -dense k <br>&amp;CONTROL<br>calculation&nbsp; = &quot;scf&quot;,<br>
restart_mode=&#39;restart&#39;<br>&nbsp; prefix&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = &quot;cnt-6-0&quot;,<br>&nbsp; pseudo_dir&nbsp;&nbsp; = &quot;/home/xyh/intel_espresso-3.2/pseudo&quot;,<br>&nbsp; outdir&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = &quot;/home/xyh/home2/pwscf/tmp/&quot;,<br>/<br>&amp;SYSTEM<br>
&nbsp; ibrav&nbsp;&nbsp;&nbsp;&nbsp; = 6,<br>&nbsp; a=15,b=15,c=4.2220489108343720,cosab=0.0,cosac=0.0,cosbc=0.0,<br>&nbsp; nat&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 24,<br>&nbsp; ntyp&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 1,<br>&nbsp; ecutwfc&nbsp;&nbsp; =30 ,<br>&nbsp; occupations=&#39;smearing&#39;,<br>&nbsp; smearing=&#39;methfessel-paxton&#39;,<br>
&nbsp; degauss=0.05,<br>&nbsp; la2F=.true.<br>&nbsp;/<br>&amp;ELECTRONS<br>&nbsp; conv_thr&nbsp;&nbsp;&nbsp; = 1.D-8,<br>&nbsp; mixing_beta = 0.7D0,<br>/<br>ATOMIC_SPECIES<br>C 12.011 C.pbe-van_bm.UPF<br>ATOMIC_POSITIONS {crystal}<br>C 0.1598076109747137&nbsp; 0.0000733581295555&nbsp; 0.9988311246545628<br>
C 0.1383637216981623&nbsp; 0.0799700788320645&nbsp; 0.1678380030877579<br>C 0.0798426995334280&nbsp; 0.1384369141302244&nbsp; 0.9988286407140949<br>C 0.9999265584704412&nbsp; 0.1598077965747077&nbsp; 0.1678355209454405<br>C 0.9200298333679388&nbsp; 0.1383638955981607&nbsp; 0.9988286537122391<br>
C 0.8615630066697761&nbsp; 0.0798428587334269&nbsp; 0.1678380303859084<br>C 0.8401921333252918&nbsp; 0.9999267161704418&nbsp; 0.9988311394545569<br>C 0.8616360358018371&nbsp; 0.9200299972679364&nbsp; 0.1678380140877553<br>C 0.9201570608665733&nbsp; 0.8615631689697807&nbsp; 0.9988286353140909<br>
C 0.0000731983295529&nbsp; 0.8401922996252896&nbsp; 0.1678354891454415<br>C 0.0799699142320615&nbsp; 0.8616361968018397&nbsp; 0.9988286107122391<br>......<br>.......<br>.......<br>K_POINTS {automatic}<br>1 1 16 0 0 0<br>--------------------------------------------------------------------<br>
--------------------------------------------------------------------<br>scf -small -k input <br>&amp;CONTROL<br>calculation&nbsp; = &quot;scf&quot;,<br>restart_mode=&#39;restart&#39;<br>&nbsp; prefix&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = &quot;cnt-6-0&quot;,<br>
&nbsp; pseudo_dir&nbsp;&nbsp; = &quot;/home/xyh/intel_espresso-3.2/pseudo&quot;,<br>&nbsp; outdir&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = &quot;/home/xyh/home2/pwscf/tmp/&quot;,<br>/<br>&amp;SYSTEM<br>&nbsp; ibrav&nbsp;&nbsp;&nbsp;&nbsp; = 6,<br>&nbsp; a=15,b=15,c=4.2220489108343720,cosab=0.0,cosac=0.0,cosbc=0.0,<br>
&nbsp; nat&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 24,<br>&nbsp; ntyp&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 1,<br>&nbsp; ecutwfc&nbsp;&nbsp; =30 ,<br>&nbsp; occupations=&#39;smearing&#39;,<br>&nbsp; smearing=&#39;methfessel-paxton&#39;,<br>&nbsp; degauss=0.05,<br>/<br>&amp;ELECTRONS<br>&nbsp; conv_thr&nbsp;&nbsp;&nbsp; = 1.D-8,<br>&nbsp; mixing_beta = 0.7D0,<br>
/<br>ATOMIC_SPECIES<br>C 12.011 C.pbe-van_bm.UPF<br>ATOMIC_POSITIONS {crystal}<br>C 0.1598076109747137&nbsp; 0.0000733581295555&nbsp; 0.9988311246545628<br>C 0.1383637216981623&nbsp; 0.0799700788320645&nbsp; 0.1678380030877579<br>C 0.0798426995334280&nbsp; 0.1384369141302244&nbsp; 0.9988286407140949<br>
C 0.9999265584704412&nbsp; 0.1598077965747077&nbsp; 0.1678355209454405<br>C 0.9200298333679388&nbsp; 0.1383638955981607&nbsp; 0.9988286537122391<br>C 0.8615630066697761&nbsp; 0.0798428587334269&nbsp; 0.1678380303859084<br>C 0.8401921333252918&nbsp; 0.9999267161704418&nbsp; 0.9988311394545569<br>
C 0.8616360358018371&nbsp; 0.9200299972679364&nbsp; 0.1678380140877553<br>C 0.9201570608665733&nbsp; 0.8615631689697807&nbsp; 0.9988286353140909<br>C 0.0000731983295529&nbsp; 0.8401922996252896&nbsp; 0.1678354891454415<br>C 0.0799699142320615&nbsp; 0.8616361968018397&nbsp; 0.9988286107122391<br>
C 0.1384367405302243&nbsp; 0.9201572206665688&nbsp; 0.1678379970859110<br>.......<br>.......<br>.....<br>K_POINTS {automatic}<br>
1 1 8&nbsp; 0 0 0<br>-------------------------------------------------------------------------------------------------------------<br>-----------------------------------------------------------------------------------------------------------<br>
-------------------------------------------------------------------------------------------------<br><div><span class="gmail_quote">2008/3/25, Dal Corso Andrea &lt;<a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a>&gt;:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Quick fix: if you do not need symmetry analysis of the modes you can<br> disable it by setting search_sym=.false. in PH/phq_setup.f90.<br> However it is possible that you have found a bug in the code. So please<br> provide the input of pw.x.<br>
 <br> Best Regards,<br> <br> Andrea<br> <br><br> <br> <br> <br> <br> On Mon, 2008-03-24 at 11:22 +0800, xu yuehua wrote:<br> &gt; my el-ph input file<br> &gt; elph<br> &gt;&nbsp;&nbsp;&amp;inputph<br> &gt;&nbsp;&nbsp; tr2_ph=1.0d-12,<br> &gt;&nbsp;&nbsp; prefix=&#39;cnt-6-0&#39;,<br>
 &gt;&nbsp;&nbsp; fildvscf=&quot;cnt-6-0dv&quot;,<br> &gt;&nbsp;&nbsp; amass(1)=12.011,<br> &gt;&nbsp;&nbsp; outdir=&#39;/home/xyh/home2/pwscf/tmp/&#39;,<br> &gt;&nbsp;&nbsp; fildyn=&#39;cnt-6-0.dynG&#39;,<br> &gt;&nbsp;&nbsp; elph=.true.,<br> &gt;&nbsp;&nbsp; trans=.true.,<br> &gt;&nbsp;&nbsp; ldisp=.true.<br>
 &gt;&nbsp;&nbsp; nq1=1,nq2=1,nq3=12<br> &gt;<br> &gt; in fact ,my material is Q1D ,so my q is along z direct .<br> &gt; and my out file &quot;<br> &gt;<br> &gt; --<br> &gt;<br> &gt; Program PHONON&nbsp;&nbsp;&nbsp;&nbsp;v.3.2&nbsp;&nbsp;&nbsp;&nbsp;starts ...<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Today is 24Mar2008 at 11:55:29<br>
 &gt;<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Parallel version (MPI)<br> &gt;<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Number of processors in use:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<br> &gt;<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Ultrasoft (Vanderbilt) Pseudopotentials<br> &gt;<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Planes per process (thick) : nr3 = 30 npp =&nbsp;&nbsp;30 ncplane =10000<br>
 &gt;<br> &gt;&nbsp;&nbsp;Proc/&nbsp;&nbsp;planes cols&nbsp;&nbsp;&nbsp;&nbsp;G&nbsp;&nbsp; planes cols&nbsp;&nbsp;&nbsp;&nbsp;G&nbsp;&nbsp;&nbsp;&nbsp;columns&nbsp;&nbsp;G<br> &gt;&nbsp;&nbsp;Pool&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; (dense grid)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;(smooth grid)&nbsp;&nbsp; (wavefct grid)<br> &gt;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp; 30&nbsp;&nbsp; 7685 142191&nbsp;&nbsp; 30&nbsp;&nbsp; 7685 142191 2217&nbsp;&nbsp;21975<br> &gt;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp; 30&nbsp;&nbsp; 7685 142191&nbsp;&nbsp; 30&nbsp;&nbsp; 7685 142191 2217&nbsp;&nbsp;21975<br>
 &gt;<br> &gt;<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;nbndx&nbsp;&nbsp;=&nbsp;&nbsp;&nbsp;&nbsp;58&nbsp;&nbsp;nbnd&nbsp;&nbsp; =&nbsp;&nbsp;&nbsp;&nbsp;58&nbsp;&nbsp;natomwfc =&nbsp;&nbsp;&nbsp;&nbsp;96&nbsp;&nbsp;npwx&nbsp;&nbsp; =<br> &gt; 17826<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;nelec&nbsp;&nbsp;=&nbsp;&nbsp;96.00&nbsp;&nbsp;nkb&nbsp;&nbsp; =&nbsp;&nbsp; 192&nbsp;&nbsp;ngl&nbsp;&nbsp;&nbsp;&nbsp;=&nbsp;&nbsp;&nbsp;&nbsp;7459<br> &gt;<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;negative rho (up, down):&nbsp;&nbsp;0.900E-02 0.000E+00<br>
 &gt;<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;starting from an old run<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Doing now the calculation for q point nr&nbsp;&nbsp; 1<br> &gt;<br> &gt;<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Calculation of the dynamical matrices for ( 1, 1,12,) uniform<br> &gt; grid of q-points<br>
 &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;(&nbsp;&nbsp; 7q-points):<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; xq(1)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; xq(2)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; xq(3)<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;1&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp; 0.00000<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;2&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp; 0.29606<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;3&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp; 0.59213<br>
 &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;4&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp; 0.88819<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;5&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp; 1.18426<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;6&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp; 1.48032<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;7&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp;&nbsp;-1.77639<br> &gt;<br>
 &gt;&nbsp;&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> &gt; %%%%%%%%%<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;from tipo_sym : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;symmetry not recognized<br> &gt;&nbsp;&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
 &gt; %%%%%%%%%<br> &gt;<br> &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;stopping ...<br> &gt; [0] MPI Abort by user Aborting program !<br> &gt; [0] Aborting program!<br> &gt; p0_3731:&nbsp;&nbsp;p4_error: : 0<br> &gt;<br> &gt;<br> &gt;<br> &gt; Xu Yuehua<br> &gt; physics Department of Nanjing university<br>
 &gt; China<br> <br>&gt; _______________________________________________<br> &gt; Pw_forum mailing list<br> &gt; <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> &gt; <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
 --<br> Andrea Dal Corso&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Tel. 0039-040-3787428<br> SISSA, Via Beirut 2/4&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fax. 0039-040-3787528<br> 34014 Trieste (Italy)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; e-mail: <a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a><br>
 <br> <br> _______________________________________________<br> Pw_forum mailing list<br> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
 </blockquote></div><br><br clear="all"><br>-- <br>Xu Yuehua<br>physics Department of Nanjing university<br>China