<!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 QE users
<BR>
I am relaxing the structure of graphene with hydrogen adsorbed on it. But in iteration there is " Davidson diagonalization with overlap". What can be the reasons? And how to solve it . Any suggestions will be appreciated.
<BR>
Here is part of the out file:
<BR>
Writing output data file graphene.save
<BR>
NEW-OLD atomic charge density approx. for the potential
<BR>
<BR>
total cpu time spent up to now is 127989.94 secs
<BR>
<BR>
per-process dynamical memory: 116.7 Mb
<BR>
<BR>
Self-consistent Calculation
<BR>
<BR>
iteration # 1 ecut= 30.00 Ry beta=0.70
<BR>
Davidson diagonalization with overlap
<BR>
ethr = 1.00E-06, avg # of iterations = 4.0
<BR>
<BR>
total cpu time spent up to now is 129567.23 secs
<BR>
<BR>
total energy = -1141.65432551 Ry
<BR>
Harris-Foulkes estimate = -1141.65612583 Ry
<BR>
estimated scf accuracy < 0.00636573 Ry
<BR>
<BR>
iteration # 2 ecut= 30.00 Ry beta=0.70
<BR>
Davidson diagonalization with overlap
<BR>
ethr = 1.58E-06, avg # of iterations = 2.0
<BR>
<BR>
total cpu time spent up to now is 130246.48 secs
<BR>
<BR>
total energy = -1141.65417045 Ry
<BR>
Harris-Foulkes estimate = -1141.65465073 Ry
<BR>
estimated scf accuracy < 0.00113580 Ry
<BR>
<BR>
iteration # 3 ecut= 30.00 Ry beta=0.70
<BR>
Davidson diagonalization with overlap
<BR>
ethr = 2.83E-07, avg # of iterations = 2.7
<BR>
<BR>
total cpu time spent up to now is 131108.66 secs
<BR>
<BR>
total energy = -1141.65435750 Ry
<BR>
Harris-Foulkes estimate = -1141.65436350 Ry
<BR>
estimated scf accuracy < 0.00002145 Ry
<BR>
<BR>
iteration # 4 ecut= 30.00 Ry beta=0.70
<BR>
Davidson diagonalization with overlap
<BR>
------
<BR>
======================================================================
<BR>
T.F.Cao DFT and phonon physics
<BR>
======================================================================
<BR>
Add: Research Laboratory for Computational Materials Sciences,
<BR>
Instutue of Solid State Physics,the Chinese Academy of Sciences,
<BR>
P.O.Box 1129, Hefei 230031, P.R.China
<BR>
Tel: 86-551-5591464-326(office)
<BR>
Fax: 86-551-5591434</div>
</body>
</html>