[Pw_forum] bug report
程迎春
yccheng.nju at gmail.com
Fri Jan 22 12:36:02 CET 2010
Dear PWscf users,
Today I found a bug in matdyn.x code. The bug appears when
one calculate the Gamma lines in electron-phonon calculation. The
following is the input file for matdyn.x code.
phdisp.in
&input
asr='simple',
amass(1)=12.0107,
flfrc='phband.fc',
flfrq='phband.freq',
la2F=.true.,
dos=.false.
/
91
0.0000000 0.0000000 0.0000000 0.00
................................
The direct output file is as follows:
Message from routine matdyn:
Z* not found in file phband.fc, TO-LO splitting at q=0 will be absent!
A direction for q was not specified:TO-LO splitting will be absent
Gamma lines for all modes [Rydberg]
Broadening 0.0050
1 0.000000000 0.000000000 0.000000000 0.000000383 0.000000383
0.000000116
***** 0.000000096 0.000172621 0.000172621 0.000000507 0.000000507
.....................................
The calculated gamma lines in file "gam.lines" are as following:
Gamma lines for all modes [THz]
Broadening 0.0050
1 0.0000 0.0000 0.0000 0.0013 0.0013 0.0004 0.0009
0.0003 0.5679
***** 0.0017 0.0017
In the direct output file and the gam.lines file, it appears "*****".
I think it is a bug in matdyn.x code.
I do not know whether anyother has reported this bug, or this bug has
been corrected in the new QE version.
--
Y. C. Cheng
Department of Physics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com
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