<html dir="ltr"><head>
<meta http-equiv="Content-Type" content="text/html; charset=gb2312">
<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 {
LINE-HEIGHT: 150%; FONT-FAMILY: "Courier New"; COLOR: #000000; FONT-SIZE: 14px
}
#send_mail .usersign {
LINE-HEIGHT: 100%
}
</style>
<meta name="GENERATOR" content="MSHTML 8.00.7600.16722">
<style id="owaTempEditStyle"></style><style title="owaParaStyle"><!--P {
MARGIN-TOP: 0px; MARGIN-BOTTOM: 0px
}
--></style>
</head>
<body id="send_mail" ocsi="x">
<div style="FONT-FAMILY: Tahoma; DIRECTION: ltr; COLOR: #000000; FONT-SIZE: 13px">
<div>Hi TengFei,</div>
<div> </div>
<div>You can reduce the conv_thr = 1.0d-8 (like 1.0d-3) and mixing_beta = 0.7 (how about 0.1 or 0.2) firstly and when it gets converged, you then improve it step by step.</div>
<div><font size="2" face="courier new"></font> </div>
<div><font size="2" face="courier new">Hopefully it works.</font></div>
<div><font size="2" face="courier new"></font> </div>
<div><font size="2" face="courier new">Chenghua</font></div>
<div><font size="2" face="courier new">--------------------------------------------------------------------------------------</font></div>
<div>Chenghua Sun, PhD<br>
ARC Centre of Excellence for Functional Nanomaterials<br>
Centre for Computational Molecular Science<br>
Australian Institute for Bioengineering and Nanotechnology,<br>
AIBN Building 75, The University of Queensland<br>
Qld 4072, Brisbane, Australia<br>
Tel (617) 33463972; Fax (617) 33463992<br>
email: c.sun1@uq.edu.au </div>
<div><font size="2" face="courier new">---------------------------------------------------------------------------------------</font></div>
<div dir="ltr"><font color="#000000" size="2" face="Tahoma"></font> </div>
<div style="DIRECTION: ltr" id="divRpF117908">
<hr tabindex="-1">
<font color="#000000" size="2" face="Tahoma"><b>From:</b> pw_forum-bounces@pwscf.org [pw_forum-bounces@pwscf.org] On Behalf Of ²ÜÌÚ·É [tfcao@theory.issp.ac.cn]<br>
<b>Sent:</b> Monday, 28 March 2011 12:37 AM<br>
<b>To:</b> pw_forum<br>
<b>Subject:</b> [Pw_forum] relaxation process stopped without reaching the convergence "Tengfei Cao"<br>
</font><br>
</div>
<div></div>
<div>
<div>Dear QE users <br>
I'm doing the relaxation calculation about graphene with hydrogen atoms absorbed on it .But for some configurations the calculation stopped by itself without achieving the convergence . I want to know what can be the reasons . What can I try to achieve the
convergence .Any help will be greatly appreciated .Here is my input file: <br>
&CONTROL <br>
title = 'graphene layer' , <br>
calculation = 'relax' , <br>
restart_mode = 'restart' , <br>
outdir = './tmp' , <br>
pseudo_dir = '/lustre/ISSP2/tfcao/pseudo' , <br>
prefix = 'graphene' , <br>
nstep = 400 , <br>
/ <br>
&SYSTEM <br>
ibrav = 8 , <br>
a = 12.31 , b = 12.79312342 , c = 12.000 , <br>
nat = 66 , <br>
ntyp = 2 , <br>
occupations = 'smearing' , <br>
tot_charge = 0.0, <br>
nosym = .true. , <br>
degauss = 0.02 , <br>
smearing = 'mp' , <br>
nspin = 2 , <br>
starting_magnetization(1) = 0.9 , <br>
ecutwfc = 30.0 , <br>
ecutrho = 300.0 , <br>
/ <br>
&ELECTRONS <br>
conv_thr = 1.0d-8 , <br>
mixing_mode = 'local-TF' , <br>
mixing_beta = 0.7 , <br>
diagonalization = 'david' , <br>
/ <br>
&IONS <br>
/ <br>
ATOMIC_SPECIES <br>
C 12.0107 C.pbe-rrkjus.UPF <br>
H 1.0000 H.pbe-rrkjus.UPF <br>
ATOMIC_POSITIONS crystal <br>
C 0.0000000 0.0000000 0.50000000 0 0 0 <br>
C 0.10000000 5.55555671E-02 0.50000000 <br>
C 0.10000000 0.16666667 0.50000000 <br>
C 0.0000000 0.22222224 0.50000000 <br>
C 0.0000000 0.33333334 0.50000000 <br>
C 0.10000000 0.38888890 0.50000000 <br>
C 0.10000000 0.50000000 0.50000000 <br>
C 0.0000000 0.55555558 0.50000000 <br>
C 0.0000000 0.66666669 0.50000000 <br>
C 0.10000000 0.72222227 0.50000000 <br>
C 0.10000000 0.83333337 0.50000000 <br>
C 0.0000000 0.88888896 0.50000000 <br>
C 0.20000000 0.0000000 0.50000000 <br>
C 0.30000001 5.55555671E-02 0.50000000 <br>
C 0.30000001 0.16666667 0.50000000 <br>
C 0.20000000 0.22222224 0.50000000 <br>
C 0.20000000 0.33333334 0.50000000 <br>
C 0.30000001 0.38888890 0.50000000 <br>
C 0.30000001 0.50000000 0.50000000 <br>
C 0.20000000 0.55555558 0.50000000 <br>
C 0.20000000 0.66666669 0.50000000 <br>
C 0.30000001 0.72222227 0.50000000 <br>
C 0.30000001 0.83333337 0.50000000 <br>
C 0.20000000 0.88888896 0.50000000 <br>
C 0.40000001 0.0000000 0.50000000 <br>
C 0.50000000 5.55555671E-02 0.50000000 <br>
C 0.50000000 0.16666667 0.50000000 <br>
C 0.40000001 0.22222224 0.50000000 <br>
C 0.40000001 0.33333334 0.50000000 <br>
C 0.50000000 0.38888890 0.50000000 <br>
C 0.50000000 0.50000000 0.50000000 <br>
C 0.40000001 0.55555558 0.50000000 <br>
C 0.40000001 0.66666669 0.50000000 <br>
C 0.50000000 0.72222227 0.50000000 <br>
C 0.50000000 0.83333337 0.50000000 <br>
C 0.40000001 0.88888896 0.50000000 <br>
C 0.60000002 0.0000000 0.50000000 <br>
C 0.70000005 5.55555671E-02 0.50000000 <br>
C 0.70000005 0.16666667 0.50000000 <br>
C 0.60000002 0.22222224 0.50000000 <br>
C 0.60000002 0.33333334 0.50000000 <br>
C 0.70000005 0.38888890 0.50000000 <br>
C 0.70000005 0.50000000 0.50000000 <br>
C 0.60000002 0.55555558 0.50000000 <br>
C 0.60000002 0.66666669 0.50000000 <br>
C 0.70000005 0.72222227 0.50000000 <br>
C 0.70000005 0.83333337 0.50000000 <br>
C 0.60000002 0.88888896 0.50000000 <br>
C 0.80000001 0.0000000 0.50000000 <br>
C 0.90000004 5.55555671E-02 0.50000000 <br>
C 0.90000004 0.16666667 0.50000000 <br>
C 0.80000001 0.22222224 0.50000000 <br>
C 0.80000001 0.33333334 0.50000000 <br>
C 0.90000004 0.38888890 0.50000000 <br>
C 0.90000004 0.50000000 0.50000000 <br>
C 0.80000001 0.55555558 0.50000000 <br>
C 0.80000001 0.66666669 0.50000000 <br>
C 0.90000004 0.72222227 0.50000000 <br>
C 0.90000004 0.83333337 0.50000000 <br>
C 0.80000001 0.88888896 0.50000000 <br>
H 0.40000000 0.66666667 0.60000000 <br>
H 0.50000000 0.50000000 0.60000000 <br>
H 0.60000000 0.66666667 0.600000000 <br>
H 0.00000000 0.00000000 0.600000000 <br>
H 0.90000000 5.55555671E-02 0.600000000 <br>
H 0.00000000 0.88888889 0.6000000000 <br>
K_POINTS automatic <br>
5 5 1 0 0 0</div>
</div>
</div>
</body>
</html>