[Pw_forum] Input help
matt reish
reishme04 at gmail.com
Mon Apr 30 12:23:25 CEST 2012
*Hi Guys,
I am new to Quantum Espresso and am having trouble getting an input to
submit. My input file is as follows:*
&CONTROL
title = benzacidscftest ,
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/mreish/tmp/' ,
pseudo_dir = '/usr/share/espresso/pseudo/' ,
prefix = 'batest' ,
disk_io = 'default' ,
/
&SYSTEM
ibrav = 12,
nat = 60,
ntyp = 3,
ecutwfc = 5 ,
ecutrho = 40 ,
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_beta = 0.7 ,
/
ATOMIC_SPECIES
C 12.01000 C.pz-vbc.UPF
O 16.00000 O.pz-van_ak.UPF
H 1.00000 H.pz-vbc.UPF
ATOMIC_POSITIONS alat
O 0.221300000 0.237200000 0.013200000
C 0.100100000 0.271300000 0.057600000
C 0.181600000 0.474000000 0.103700000
C 0.384900000 0.626500000 0.097000000
C 0.459600000 0.818200000 0.140600000
C 0.331700000 0.853400000 0.190200000
C 0.129900000 0.702400000 0.196500000
C 0.053300000 0.513300000 0.153400000
H 0.473000000 0.599000000 0.061000000
H 0.606000000 0.924000000 0.136000000
H 0.382000000 0.991000000 0.221000000
H 0.041000000 0.730000000 0.232000000
O 0.909200000 0.141000000 0.064700000
H 0.909000000 0.405000000 0.158000000
H 0.864000000 0.013000000 0.038000000
O 0.090800000 0.641000000 0.435300000
H 0.091000000 0.905000000 0.342000000
H 0.136000000 0.513000000 0.462000000
C 0.615100000 0.126500000 0.403000000
C 0.540400000 0.318200000 0.359400000
C 0.668300000 0.353400000 0.309800000
C 0.870100000 0.202400000 0.303500000
C 0.946700000 0.013300000 0.346600000
H 0.527000000 0.099000000 0.439000000
H 0.394000000 0.424000000 0.364000000
H 0.618000000 0.491000000 0.279000000
H 0.959000000 0.230000000 0.268000000
O 0.778700000 0.737200000 0.486800000
C 0.899900000 0.771300000 0.442400000
C 0.818400000 0.974000000 0.396300000
O 0.090800000 0.859000000 0.935300000
H 0.091000000 0.595000000 0.842000000
H 0.136000000 0.987000000 0.962000000
O 0.778700000 0.762800000 0.986800000
C 0.899900000 0.728700000 0.942400000
C 0.818400000 0.526000000 0.896300000
C 0.615100000 0.373500000 0.903000000
C 0.540400000 0.181800000 0.859400000
C 0.668300000 0.146600000 0.809800000
C 0.870100000 0.297600000 0.803500000
C 0.946700000 0.486700000 0.846600000
H 0.527000000 0.401000000 0.939000000
H 0.394000000 0.076000000 0.864000000
H 0.618000000 0.009000000 0.779000000
H 0.959000000 0.270000000 0.768000000
O 0.221300000 0.262800000 0.513200000
C 0.100100000 0.228700000 0.557600000
C 0.181600000 0.026000000 0.603700000
C 0.384900000 0.873500000 0.597000000
C 0.459600000 0.681800000 0.640600000
C 0.331700000 0.646600000 0.690200000
C 0.129900000 0.797600000 0.696500000
C 0.053300000 0.986700000 0.653400000
H 0.473000000 0.901000000 0.561000000
H 0.606000000 0.576000000 0.636000000
H 0.382000000 0.509000000 0.721000000
H 0.041000000 0.770000000 0.732000000
O 0.909200000 0.359000000 0.564700000
H 0.909000000 0.095000000 0.658000000
H 0.864000000 0.487000000 0.538000000
K_POINTS automatic
1 1 1 1 1 1
*This job cannot be run by QE and give me the following output:*
Program PWSCF v.4.3.2 starts on 30Apr2012 at 22:10:50
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"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
Parallel version (MPI), running on 1 processors
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from stdin
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from read_namelists : error # 5010
reading namelist control
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
*Sorry for the obvious lack of knowledge with the program but I am having
trouble figuring out what the error message " *error # 5010*" means
and any help would be greatly appreciated. (also apologies if this message
is outside of the forum rules but the link explaining the forum rules seems
not to be working)*
Cheers,
Matthew Reish
University of Otago Chemistry Department
Dunedin, New Zealand
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