Dear all,
I calculate el-ph interaction using espresso-5.0.1 package. My input file is
Ok, which is confirmed by Xcrysden code. I got a2fq2r.* file at each q point
selected. I noticed that large dynamical matrix elements were obtained, while
all elements are zero at some point. I think this is unnormal.
For example, at G point, It is
5.000000000000000E-003 0.762532099281104 6.62981783474504
1
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 0.000000000 )
1 1
137.60553244 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 137.79644417 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 137.58884974 0.00000000
1 2
137.54385366 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 137.31507421 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 137.52874532 0.00000000
1 3
137.50539357 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 137.54339987 0.00000000 0.02295830 0.00000000
0.00000000 0.00000000 0.01311991 0.00000000 137.55061180 0.00000000
1 4
137.58193625 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 137.55989359 0.00000000 0.02824413 0.00000000
0.00000000 0.00000000 0.01505453 0.00000000 137.55171888 0.00000000
1 5
137.50539357 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 137.54339987 0.00000000 -0.02295830 0.00000000
0.00000000 0.00000000 -0.01311991 0.00000000 137.55061180 0.00000000
................
...............
At second point calculated, it is
5.000000000000000E-003 0.762532099268857 6.62981783246344
2
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 0.258285840 )
1 1
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1 2
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1 3
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1 4
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1 5
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
.........................
.........................
DO you meet this case? Could you tell me the reason or how to correct it?
Part parameters in fit.in file are
&system
ibrav= 0, celldm(1)=9.37471363, nat= 6, ntyp= 2,nbnd = 36,
ecutwfc =50.0, ecutrho = 500, occupations='smearing',smearing='mp',
degauss=0.04, la2F=.true.
/
&electrons
conv_thr = 1.0d-11
mixing_beta = 0.4
/
................
part parameters in ph.in file:
.Electron-phonon coefficients for src2
&inputph
tr2_ph=1.0d-14,
prefix='lll',
alpha_mix(1)=0.4,
fildvscf='**dv',
outdir='./tmp/',
fildyn='111.dyn',
electron_phonon='interpolated',
trans=.true.,
ldisp=.true.
nq1=4, nq2=4, nq3=4
/
Many thanks
Yanling
Institute of solid state physics, P.R. China.
------
ISSP
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20121122/8d5bbbee/attachment.html
