<div class="gmail_quote"><div>Dear Pengju Ren,</div><div><br></div><div>It seems there is no problem with your input file as I successfully completed the task with your input file with in couple of minutes with 20 processors.</div>
<div><br></div><div>Just I added wfcdir = "/tmp", and changed the pseudo potentials as</div><div><br></div><div><div>H 1.000 H.pw91-van_ak.UPF</div><div>C 12.000 C.pw91-van_ak.UPF </div></div>
<div><br></div><div>Of-course these changes may not be the correct reason for your error.</div><div><br></div><div>And one more thing THE MASS OF 'H' ATOM IS <b>1, which also not a matter in scf/nscf calculations.</b></div>
<div><b><br></b></div><div><b>Hope this helps you.</b></div><div><br></div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Message: 2<br>
Date: Tue, 20 Sep 2011 10:50:55 +0800<br>
From: Ren PJ <<a href="mailto:renpj@dicp.ac.cn">renpj@dicp.ac.cn</a>><br>
Subject: [Pw_forum] pw.x error running on cluster<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <20110920105055.5cdd2caa@ren-desktop><br>
Content-Type: text/plain; charset=UTF-8<br>
<br>
<br>
Dear all<br>
<br>
when I running pw.x on cluster there is a error:<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
from electrons : error # 1<br>
charge is wrong: smearing is needed<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
but no error appeared when running on PC. NO ERROR occur during<br>
compiling on cluster but warning:<br>
: warning #5117: Bad # preprocessor line.<br>
<br>
Here is my input file:<br>
&control<br>
calculation = 'scf'<br>
restart_mode = 'from_scratch'<br>
prefix = 'benzene'<br>
tstress = .false.<br>
tprnfor = .true.<br>
pseudo_dir = './pseudo/'<br>
outdir = './tmp/'<br>
/<br>
&system<br>
ibrav = 8<br>
celldm(1) = 24.4265999286<br>
celldm(2) = 0.948940120687<br>
celldm(3) = 0.618907628037<br>
nat = 12<br>
ntyp = 2<br>
ecutwfc = 35<br>
ecutrho = 350<br>
spline_ps = .true.<br>
/<br>
&electrons<br>
diagonalization = 'david'<br>
conv_thr = 1e-8<br>
/<br>
<br>
ATOMIC_SPECIES<br>
C 12.000 C.pbe-rrkjus-gipaw-dc.UPF<br>
H 2.000 H.pbe-rrkjus-gipaw-dc.UPF<br>
<br>
K_POINTS automatic<br>
1 1 1 0 0 0<br>
<br>
ATOMIC_POSITIONS angstrom<br>
C 0.000000 1.391862 0.000000<br>
C 1.205388 0.695931 0.000000<br>
C 1.205388 -0.695931 0.000000<br>
C 0.000000 -1.391862 0.000000<br>
C -1.205388 -0.695931 0.000000<br>
C -1.205388 0.695931 0.000000<br>
H 0.000000 2.475623 0.000000<br>
H 2.143952 1.237811 0.000000<br>
H 2.143952 -1.237811 0.000000<br>
H 0.000000 -2.475623 0.000000<br>
H -2.143952 -1.237811 0.000000<br>
H -2.143952 1.237811 0.000000<br>
<br>
Thank you.<br>
<br>
================================================<br>
???<br>
Pengju Ren<br>
<a href="mailto:renpj@dicp.ac.cn">renpj@dicp.ac.cn</a><br>
State Key Laboratory of Catalysis,<br>
Dalian Institute of Chemical Physics,<br>
Chinese Academy of Sciences<br>
457 zhongshan Road, Dalian, 116023, P.R. China<br>
<br>
<br>
------------------------------<br>
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End of Pw_forum Digest, Vol 51, Issue 49<br>
****************************************<br>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><b><font color="#000099"><span></span><span></span>With Best Regards:<br><br></font></b><div><b><font color="#000099">CH. Ramesh Kumar<br>Senior Research Fellow,<br>
Computational Chemistry Lab,<br>Indian Institute of Chemical Technology(IICT),</font></b></div><div><b><font color="#000099">Tarnaka, </font></b><b><font color="#000099"><div style="text-align:left;display:inline !important">
<span style="color:rgb(0, 0, 0);font-weight:normal"><b><font color="#000099">Hyderabad.</font></b></span></div></font></b></div><br>