[Pw_forum] Problem while running ph.x
Mousumi Upadhyay Kahaly
mousumi at jncasr.ac.in
Sun Jun 12 19:15:09 CEST 2005
Dear Sir,
Trying to run ph.x for Cd-di-acetate(to get phonon frequencies at gamma
point only), in one alpha machine, here are the problems that I encounter
and couldn't find proper reasons-
1. If I am using " K_POINTS gamma " option in pw.x run and with the files
in tmp directory, I am running ph.x, then the following error occurs-
====================================================================
......
Representation 44 1 modes - To be done
Representation 45 1 modes - To be done
PHONON : 2m25.65s CPU time
Representation # 1 mode # 1
forrtl: severe (24): end-of-file during read, unit 99, file
/export/mousumi/PWscf_GUI/acetic_acid_comps/fromHelios_Cd_2CH3COO/./tmp/recover
Image PC Routine Line Source
ph.x 0828EB89 Unknown Unknown Unknown
ph.x 08251F95 Unknown Unknown Unknown
ph.x 0825258C Unknown Unknown Unknown
ph.x 0826ACBF Unknown Unknown Unknown
ph.x 080A661E Unknown Unknown Unknown
ph.x 080956BF Unknown Unknown Unknown
ph.x 00000000 Unknown Unknown Unknown
======================================================================
2.
If I am using " K_POINTS automatic
1 1 1 0 0 0 "
option in pw.x run and with the files in tmp directory, I am running ph.x,
then the following error occurs-
======================================================================
Representation 43 1 modes - To be done
Representation 44 1 modes - To be done
Representation 45 1 modes - To be done
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from cinterpolate : error # 1
not implemented
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
2
========================================================================
In both cases, my ph.x input file structure is like-
"
Phonons of Cd_di_acetate_rel
&inputph
tr2_ph=4.0d-14,
prefix='Cd_di_acetate_rel',
trans=.true.,
amass(1)=12.01000,
amass(2)=1.00000,
amass(3)=15.99990,
amass(4)=112.4000,
outdir='./tmp/',
fildyn='Cd_di_acetate_rel.dynx',
/
0.0 0.0 0.0
"
If outdir='./tmp/', in the above file is replaced by
outdir='tmp'(because in the pw.x input, outdir='tmp' used), then it tries
to find out "tmpCd_di_acetate_rel.pun" file and fails. Hence I keep the
path of tmp irectory the above way.
I would be greatly helped if you can please give any
way-out or suggeestion for solving the problem mentioned
above.
Best regards, mousumi.
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