[Pw_forum] problems with STM simulation
Cao TF
tfcao at theory.issp.ac.cn
Wed Aug 31 08:27:34 CEST 2011
Dear QE users
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.
&INPUTPP
prefix = 'graphene',
outdir ='./tmp' ,
filplot = 'graphene-1.0' ,
sample_bias = 0.068d0 ,
plot_num = 5 ,
/
&PLOT
nfile = 1,
filepp(1) = 'graphene_1.0',
weight(1) = 1.0 ,
iflag = 3,
output_format= 5,
fileout = 'graphene_1.0.xsf',
e1(1)=1,e2(1)=0,e3(1)=0,
e1(2)=0,e2(2)=1,e3(2)=0,
e1(3)=0,e2(3)=0,e3(3)=1,
x0(1)=0,x0(2)=0,x0(3)=0.5,
/
The output file
Program POST-PROC v.4.2.1 starts on 31Aug2011 at 13:51:14
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please acknowledge
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
negative rho (up, down): 0.724E-04 0.103E-03
Calling punch_plot, plot_num = 5
negative rho (up, down): 0.724E-04 0.103E-03
SPIN UP
workfunction = -32.0771 +- 18.6272 eV
without exchcorr = -16.8136 +- 15.4478 eV
SPIN DOWN
workfunction = -31.9865 +- 18.6314 eV
without exchcorr = -16.8136 +- 15.4478 eV
Work function written on file workf
Planar mean charge written on file charge
Use the true wfcs
Sample bias = 0.9252 eV
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from davcio : error # 10
error while reading from file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
~
~
~Research laboratory for Computational Materials Science. Institute of Solid State Physis. CAS
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