<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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