Were there any error report in your terminate, such like"Segment fault" ?
-- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-25 13:20:19,"???" <yjh9898 at postech.ac.kr> wrote: I am trying to calculate the electron-phonon coupling with PHONON 4.2.1. I modified the program to work with elph=.true. and trans=.false., referring PW_forum. (i.e I fixed the bug that known) The previous PHONON calculation for mode frequencies were done earlier, but I found the problem. The input is written below: --------------------------------------------------- biGr_Ca &inputph amass(1)=40.078 amass(2)=12.011 outdir='./' iverbosity=0 prefix='CaGr131scf' niter_ph=100 tr2_ph=1e-12 fildyn='131.dyn' fildrho='rhoresp' fildvscf='potvar131' trans=.false. ldisp=.true. elph=.true. nq1=6, nq2=6, nq3=1 / ---------------------------------------------------- AND, I've found the problem: The program stops WITHOUT error message, just before the calculation. ------------------------------------------------------------------------- ......... site n. atom mass positions (a_0 units) 1 Ca 40.0780 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 553.0542 ( 14740 G-vectors) FFT grid: ( 48, 48,240) G cutoff = 201.1106 ( 3234 G-vectors) smooth grid: ( 30, 30,144) number of k points= 19 gaussian broad. (Ry)= 0.0300 ngauss = 1 PseudoPot. # 1 for Ca read from file Ca.pbe-nsp-van.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 Atomic displacements: There are 2 irreducible representations Representation 1 2 modes -E_1u To be done Representation 2 1 modes -A_2u To be done PHONON : 4.38s CPU time, 6.23s WALL time ----------------------------------------------------------------------------------------- Please help me for this unexpected error. 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...... -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110725/d33fdd65/attachment.htm