[Pw_forum] Electron-Phonon: loading dVscf file when ldisp=.TRUE.
Andrea Marini
Andrea.Marini at roma2.infn.it
Mon May 18 10:09:58 CEST 2009
Dear all,
I am encountering a problem when calculating lambda constants
(PH/elephon.f90). Till now I used to
1. calculate first phonons and dVscf file by using
elph=.false.,
trans=.true.,
ldisp=.false.,
in the ph.x input file.
2. re-read the dvscf file using a larger k-point grid and changing in the
ph.x input file
elph=.true.,
trans=.false.,
ldisp=.false.,
This method works great. If I compare the result of point 2 against the
calculation 1 using elph=.true. the lambda factors are identical.
Now I am trying to follow points 1 and 2 when ldisp=.TRUE.. Here the
results of the calculation 2, when the dVscf file is read from disk, are
different the case when phonons and lambda's are calculated in the same
run.
More importantly I get that the symmetry of the lambda factors are not
respected for some q-points when the dVscf file is read from disk:
< ldisp=.true., trans=.true., elph=.true.
> ldisp=.true., trans=.false., elph=.true.
< q = ( 0.500000000 -0.500000000 0.500000000 )
<
< omega( 1) = 3.751393 [THz] = 125.133833 [cm-1]
< omega( 2) = 3.751393 [THz] = 125.133833 [cm-1]
< omega( 3) = 9.121952 [THz] = 304.277585 [cm-1]
<
< lambda( 1)= 2.6170 gamma= 1077.54 GHz
< lambda( 2)= 2.6170 gamma= 1077.54 GHz
< lambda( 3)= 0.1901 gamma= 462.75 GHz
---
> lambda( 1)= 31.9820 gamma=13168.61 GHz
> lambda( 2)= 23.5894 gamma= 9712.95 GHz
> lambda( 3)= 19.7009 gamma=47963.51 GHz
Maybe I am doing something wrong. I would really appreciate is someone
could help me.
I have attached to this mail a tar.gz file with all inputs to reproduce
the above described error in the simple case of Al bulk. All the runs take
less than 5 minutes. I have already created all the links so if you want
to try, simple
> cd Alluminum_TEST/
> cd CALCULATE_DVSCF_LDISP_TRUE/
> pw.x < gs.in > gs.out
> ph.x < ph.in > ph.out
> cd ../READ_DVSCF_LDISP_TRUE/
> pw.x < gs.in > gs.out
> ph.x < ph.in > ph.out
> cd CALCULATE_DVSCF_SINGLE_Q/
> pw.x < gs.in > gs.out
> pw.x < nscf.in > nscf.out
> ph.x < ph.in > ph.out
> cd READ_DVSCF_SINGLE_Q
> pw.x < gs.in > gs.out
> pw.x < nscf.in > nscf.out
> ph.x < ph.in > ph.out
The diff between the files CALCULATE_DVSCF_LDISP_TRUE/ph.out and
READ_DVSCF_LDISP_TRUE/ph.out is saved as DIFF_LDISP_TRUE.
Cheers
Andrea
--------------------------------------------------------------------------
Andrea MARINI
Physics Department, University of Rome "Tor Vergata" (Italy)
- phone: +39-0672594894 - fax: +39-062023507 -
- andrea.marini at roma2.infn.it -- http://www.yambo-code.org/people/andrea -
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