<!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 want to get the STM image of hydrogen chemisorbed on graphene.As it required,I have down the SCF and NSCF calculation. When I try to get the STM image with pp.x, it gives the follow errors. Here I also give my input file,and hope that you can give me some suggestions.
<BR>
&INPUTPP
<BR>
prefix = 'graphene',
<BR>
outdir ='./tmp' ,
<BR>
filplot = 'graphene-1.0' ,
<BR>
sample_bias = 0.068d0 ,
<BR>
plot_num = 5 ,
<BR>
/
<BR>
&PLOT
<BR>
nfile = 1,
<BR>
filepp(1) = 'graphene_1.0',
<BR>
weight(1) = 1.0 ,
<BR>
iflag = 3,
<BR>
output_format= 5,
<BR>
fileout = 'graphene_1.0.xsf',
<BR>
e1(1)=1,e2(1)=0,e3(1)=0,
<BR>
e1(2)=0,e2(2)=1,e3(2)=0,
<BR>
e1(3)=0,e2(3)=0,e3(3)=1,
<BR>
x0(1)=0,x0(2)=0,x0(3)=0.5,
<BR>
/
<BR>
The output file
<BR>
<BR>
Program POST-PROC v.4.2.1 starts on 31Aug2011 at 13:51:14
<BR>
<BR>
This program is part of the open-source Quantum ESPRESSO suite
<BR>
for quantum simulation of materials; please acknowledge
<BR>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
<BR>
URL <A href=http://www.quantum-espresso.org target=_blank>http://www.quantum-espresso.org</A>",
<BR>
in publications or presentations arising from this work. More details at
<BR>
<A href=http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO target=_blank>http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</A>
<BR>
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
<BR>
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
<BR>
<BR>
negative rho (up, down): 0.724E-04 0.103E-03
<BR>
<BR>
Calling punch_plot, plot_num = 5
<BR>
<BR>
negative rho (up, down): 0.724E-04 0.103E-03
<BR>
SPIN UP
<BR>
<BR>
workfunction = -32.0771 +- 18.6272 eV
<BR>
without exchcorr = -16.8136 +- 15.4478 eV
<BR>
SPIN DOWN
<BR>
<BR>
workfunction = -31.9865 +- 18.6314 eV
<BR>
without exchcorr = -16.8136 +- 15.4478 eV
<BR>
<BR>
Work function written on file workf
<BR>
Planar mean charge written on file charge
<BR>
Use the true wfcs
<BR>
Sample bias = 0.9252 eV
<BR>
<BR>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<BR>
from davcio : error # 10
<BR>
error while reading from file
<BR>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<BR>
<BR>
stopping ...
<BR>
~
<BR>
~
<BR>
~Research laboratory for Computational Materials Science. Institute of Solid State Physis. CAS </div>
</body>
</html>