[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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