[Pw_forum] el-ph error in package3.2.3
xu yuehua
njuxuyuehua at gmail.com
Mon Mar 24 04:22:21 CET 2008
my el-ph input file
elph
&inputph
tr2_ph=1.0d-12,
prefix='cnt-6-0',
fildvscf="cnt-6-0dv",
amass(1)=12.011,
outdir='/home/xyh/home2/pwscf/tmp/',
fildyn='cnt-6-0.dynG',
elph=.true.,
trans=.true.,
ldisp=.true.
nq1=1,nq2=1,nq3=12
in fact ,my material is Q1D ,so my q is along z direct .
and my out file "
--
Program PHONON v.3.2 starts ...
Today is 24Mar2008 at 11:55:29
Parallel version (MPI)
Number of processors in use: 1
Ultrasoft (Vanderbilt) Pseudopotentials
Planes per process (thick) : nr3 = 30 npp = 30 ncplane =10000
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 30 7685 142191 30 7685 142191 2217 21975
0 30 7685 142191 30 7685 142191 2217 21975
nbndx = 58 nbnd = 58 natomwfc = 96 npwx = 17826
nelec = 96.00 nkb = 192 ngl = 7459
negative rho (up, down): 0.900E-02 0.000E+00
starting from an old run
Doing now the calculation for q point nr 1
Calculation of the dynamical matrices for ( 1, 1,12,) uniform grid of
q-points
( 7q-points):
N xq(1) xq(2) xq(3)
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 0.29606
3 0.00000 0.00000 0.59213
4 0.00000 0.00000 0.88819
5 0.00000 0.00000 1.18426
6 0.00000 0.00000 1.48032
7 0.00000 0.00000 -1.77639
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from tipo_sym : error # 1
symmetry not recognized
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
[0] MPI Abort by user Aborting program !
[0] Aborting program!
p0_3731: p4_error: : 0
Xu Yuehua
physics Department of Nanjing university
China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080324/84bf6baa/attachment.html>
More information about the users
mailing list