<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
<html xmlns="http://www.w3.org/1999/xhtml">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
<title></title>
</head>
<style type="text/css">
<!--
#send_mail {
font-family: "Courier New";
background:#FFFFFF;
color:#000000;
}
#send_mail a {
color:#999999
}
#send_mail a:hover {
color:#0000FF
}
#send_mail div {
color:#000000;
font-family: "Courier New";
font-size:14px;
line-height:150%;
}
#send_mail .usersign {
line-height:100%;
}
-->
</style>
<body id="send_mail">
<div>Dear all,
<BR>
<BR>
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.
<BR>
<BR>
For example, at G point, It is
<BR>
<BR>
5.000000000000000E-003 0.762532099281104 6.62981783474504
<BR>
1
<BR>
<BR>
Dynamical Matrix in cartesian axes
<BR>
<BR>
q = ( 0.000000000 0.000000000 0.000000000 )
<BR>
<BR>
1 1
<BR>
137.60553244 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 137.79644417 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 137.58884974 0.00000000
<BR>
1 2
<BR>
137.54385366 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 137.31507421 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 137.52874532 0.00000000
<BR>
1 3
<BR>
137.50539357 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 137.54339987 0.00000000 0.02295830 0.00000000
<BR>
0.00000000 0.00000000 0.01311991 0.00000000 137.55061180 0.00000000
<BR>
1 4
<BR>
137.58193625 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 137.55989359 0.00000000 0.02824413 0.00000000
<BR>
0.00000000 0.00000000 0.01505453 0.00000000 137.55171888 0.00000000
<BR>
1 5
<BR>
137.50539357 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 137.54339987 0.00000000 -0.02295830 0.00000000
<BR>
0.00000000 0.00000000 -0.01311991 0.00000000 137.55061180 0.00000000
<BR>
................
<BR>
...............
<BR>
<BR>
At second point calculated, it is
<BR>
5.000000000000000E-003 0.762532099268857 6.62981783246344
<BR>
2
<BR>
<BR>
Dynamical Matrix in cartesian axes
<BR>
<BR>
q = ( 0.000000000 0.000000000 0.258285840 )
<BR>
<BR>
1 1
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
1 2
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
1 3
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
1 4
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
1 5
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
<BR>
.........................
<BR>
.........................
<BR>
<BR>
DO you meet this case? Could you tell me the reason or how to correct it?
<BR>
<BR>
Part parameters in fit.in file are
<BR>
&system
<BR>
ibrav= 0, celldm(1)=9.37471363, nat= 6, ntyp= 2,nbnd = 36,
<BR>
ecutwfc =50.0, ecutrho = 500, occupations='smearing',smearing='mp',
<BR>
degauss=0.04, la2F=.true.
<BR>
/
<BR>
&electrons
<BR>
conv_thr = 1.0d-11
<BR>
mixing_beta = 0.4
<BR>
/
<BR>
................
<BR>
part parameters in ph.in file:
<BR>
<BR>
.Electron-phonon coefficients for src2
<BR>
&inputph
<BR>
tr2_ph=1.0d-14,
<BR>
prefix='lll',
<BR>
alpha_mix(1)=0.4,
<BR>
fildvscf='**dv',
<BR>
outdir='./tmp/',
<BR>
fildyn='111.dyn',
<BR>
electron_phonon='interpolated',
<BR>
trans=.true.,
<BR>
ldisp=.true.
<BR>
nq1=4, nq2=4, nq3=4
<BR>
/
<BR>
<BR>
<BR>
Many thanks
<BR>
<BR>
Yanling
<BR>
<BR>
Institute of solid state physics, P.R. China.
<BR>
<BR>
<BR>
------
<BR>
ISSP
<BR>
</div>
</body>
</html>