As far as I know (may be obsolete info) "npool" was not implemented for electron-phonon calculations.
Bests, Eyvaz. ? ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: Jeonghun Yun <[email protected]> To: pw_forum at pwscf.org Sent: Monday, July 25, 2011 11:09 AM Subject: [Pw_forum] PHONON error with elph=.true. and trans=.false. 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...... _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110728/de1258c6/attachment-0001.htm
