<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">Were there any error report in your terminate, such like <span class="st">"Segment fault" ?<br><wbr></wbr></span><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>        
</div><br>At 2011-07-25 13:20:19,"윤정훈" <yjh9898@postech.ac.kr> wrote:<br> <blockquote id="isReplyContent" style="padding-left: 1ex; margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204);"><style>                          #mailBodyContentDiv { font-family : Dotum, Verdana, Arial, Helvetica ; background-color: #ffffff;font-size:10pt;}               #mailBodyContentDiv BODY { background-color: #ffffff;}            #mailBodyContentDiv BODY, TD, TH { color: black; font-family: Dotum, Verdana, Arial, Helvetica; font-size: 10pt; }            #mailBodyContentDiv P { margin: 0px; padding:2px;}     </style>    <div id="mailBodyContentDiv" style="width: 100%;"> <div><font class="Apple-style-span" face="Dotum" size="2">I am trying to calculate the electron-phonon coupling with PHONON 4.2.1.</font></div><div><font class="Apple-style-span" face="Dotum" size="2">I modified the program to work with elph=.true. and trans=.false., referring PW_forum. (i.e I fixed the bug that known)</font></div><div><font class="Apple-style-span" face="Dotum" size="2">The previous PHONON calculation for mode frequencies were done earlier, but I found the problem.</font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2">The input is written below:</font></div><div><font class="Apple-style-span" face="Dotum" size="2">---------------------------------------------------</font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2">biGr_Ca</font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2">&inputph</font></div><div><font class="Apple-style-span" face="Dotum" size="2">    amass(1)=40.078</font></div><div><font class="Apple-style-span" face="Dotum" size="2">    amass(2)=12.011</font></div><div><font class="Apple-style-span" face="Dotum" size="2">    outdir='./'</font></div><div><font class="Apple-style-span" face="Dotum" size="2">    iverbosity=0</font></div><div><font class="Apple-style-span" face="Dotum" size="2">    prefix='CaGr131scf'</font></div><div><font class="Apple-style-span" face="Dotum" size="2">    niter_ph=100</font></div><div><font class="Apple-style-span" face="Dotum" size="2">    tr2_ph=1e-12</font></div><div><font class="Apple-style-span" face="Dotum" size="2">    fildyn='131.dyn'</font></div><div><font class="Apple-style-span" face="Dotum" size="2">    fildrho='rhoresp'</font></div><div><font class="Apple-style-span" face="Dotum" size="2">    fildvscf='potvar131'</font></div><div><font class="Apple-style-span" face="Dotum" size="2">    trans=.false.</font></div><div><font class="Apple-style-span" face="Dotum" size="2">    ldisp=.true.</font></div><div><font class="Apple-style-span" face="Dotum" size="2">    elph=.true.</font></div><div><font class="Apple-style-span" face="Dotum" size="2">    nq1=6, nq2=6, nq3=1</font></div><div><font class="Apple-style-span" face="Dotum" size="2">/</font></div><div><font class="Apple-style-span" face="Dotum" size="2">----------------------------------------------------</font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2">AND, I've found the problem: The program stops </font><span class="Apple-style-span" style="font-family: Dotum; font-size: small;">WITHOUT error message, just before the calculation.</span></div><div></div><div></div><div></div><div><font class="Apple-style-span" face="Dotum" size="2">-------------------------------------------------------------------------</font></div><div><font class="Apple-style-span" face="Dotum" size="2">.........</font></div><div><font class="Apple-style-span" face="Dotum" size="2">     site n.  atom      mass           positions (a_0 units)</font></div><div><font class="Apple-style-span" face="Dotum" size="2">        1        Ca  40.0780   tau( 1) = (    0.00000    0.00000    0.00000  )</font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2">     Computing dynamical matrix for</font></div><div><font class="Apple-style-span" face="Dotum" size="2">                    q = (   0.0000000   0.0000000   0.0000000 )</font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2">     25 Sym.Ops. (with q -> -q+G )</font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2">     G cutoff =  553.0542  (  14740 G-vectors)     FFT grid: ( 48, 48,240)</font></div><div><font class="Apple-style-span" face="Dotum" size="2">     G cutoff =  201.1106  (   3234 G-vectors)  smooth grid: ( 30, 30,144)</font></div><div><font class="Apple-style-span" face="Dotum" size="2">     number of k points=    19  gaussian broad. (Ry)=  0.0300     ngauss =   1</font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2">     PseudoPot. # 1 for Ca read from file Ca.pbe-nsp-van.UPF</font></div><div><font class="Apple-style-span" face="Dotum" size="2">     Pseudo is Ultrasoft + core correction, Zval = 10.0</font></div><div><font class="Apple-style-span" face="Dotum" size="2">     Generated by new atomic code, or converted to UPF format</font></div><div><font class="Apple-style-span" face="Dotum" size="2">     Using radial grid of  845 points,  6 beta functions with:</font></div><div><font class="Apple-style-span" face="Dotum" size="2">                l(1) =   0</font></div><div><font class="Apple-style-span" face="Dotum" size="2">                l(2) =   0</font></div><div><font class="Apple-style-span" face="Dotum" size="2">                l(3) =   1</font></div><div><font class="Apple-style-span" face="Dotum" size="2">                l(4) =   1</font></div><div><font class="Apple-style-span" face="Dotum" size="2">                l(5) =   2</font></div><div><font class="Apple-style-span" face="Dotum" size="2">                l(6) =   2</font></div><div><font class="Apple-style-span" face="Dotum" size="2">     Q(r) pseudized with  6 coefficients,  rinner =    1.200   1.200   1.200</font></div><div><font class="Apple-style-span" face="Dotum" size="2">                                                       1.200   1.200</font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2">     Atomic displacements:</font></div><div><font class="Apple-style-span" face="Dotum" size="2">     There are   2 irreducible representations</font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2">     Representation     1      2 modes -E_1u To be done</font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2">     Representation     2      1 modes -A_2u To be done</font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2">     PHONON       :     4.38s CPU time,        6.23s WALL time</font></div><div></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2">-----------------------------------------------------------------------------------------</font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2">Please help me for this unexpected error.</font></div><div><font class="Apple-style-span" face="Dotum" size="2"><br></font></div><div><font class="Apple-style-span" face="Dotum" size="2">P.S I wonder the trans=.false. calculation with 16 cpus in a pool is compatible with phonon frequency calculation with 64 cpus in 4 pools. The fildvscf is splat in four files......</font></div>    </div>
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