[Pw_forum] PHONON error with elph=.true. and trans=.false.
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Thu Jul 28 15:21:37 CEST 2011
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 <yjh9898 at postech.ac.kr>
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
More information about the Pw_forum
mailing list