[Pw_forum] Problem with XSPECTRA: file can't open
Abdulrafiu Raji
abdulrafiuraji at gmail.com
Tue Jul 19 18:35:25 CEST 2011
Dear QE users,
I was trying to run the Xspectra.x code on a linux cluster machine. However,
the xspectra.x code stops just after it starts with some error messages
(please find below). I used the same version of the code for the 'scf' and
xanes-dipole calculations, i.e. version 4.2.1. You will observed that I
have not done much modifications to the 'xanes-dipole' input file given in
the examples, in the code. The present calculations are suppose to be dry
runs for more realistic calculations. You will also find below, input files
for the scf and 'xanes-dipole' used for the runs. I guarantee that the
relevant directories/files exist.
Thank you for your attention.
Abdulrafiu Raji,
ICTP, Trieste,
Italy.
==============
Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8
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
bef
Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8
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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from input_xspectra : error # 1
reading input_xspectra namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8
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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from input_xspectra : error # 1
reading input_xspectra namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8
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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from input_xspectra : error # 1
reading input_xspectra namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8
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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from input_xspectra : error # 1
reading input_xspectra namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8
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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from input_xspectra : error # 1
reading input_xspectra namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8
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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from input_xspectra : error # 1
reading input_xspectra namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8
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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from input_xspectra : error # 1
reading input_xspectra namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from read_rho_xml : error # 1
cannot open
/home/araji/XAS_SiO2_scr.1/qtz_ar1SCF_kp2.save/charge-density.dat file for
reading
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
======================================================
&input_xspectra
calculation='xanes_dipole'
prefix='qtz_ar1SCF_kp2',
outdir='/home/araji/XAS_SiO2_scr.1/',
xonly_plot=.false.,
xniter=2000,
xcheck_conv=50,
xepsilon(1)=1.0,
xepsilon(2)=1.0,
xepsilon(3)=0.0,
xiabs=1,
x_save_file='SiO2.XAS.pln.sav',
xread_wf=.false.,
ef_r=0.402521132,
xerror=0.001,
wf_collect=.true.,
/
&plot
xnepoint=1000,
xgamma=0.8,
xemin=-10.0,
xemax=100.0,
terminator=.true.,
cut_occ_states=.true.,
&end
&pseudos
filecore='Si.wfc',
r_paw(1)=2.4,
&end
&cut_occ
cut_desmooth=0.1,
&end
3 3 3 0 0 0
=============================================
&control
calculation='scf',
restart_mode='from_scratch',
pseudo_dir = '/home/araji/pseudo/',
outdir = '/home/araji/XAS_SiO2_scr.1/',
prefix ='qtz_ar1SCF_kp2',
verbosity = 'high',
wf_collect = .true.,
tstress = .true.
tprnfor = .true.
&end
&system
ibrav = 4 ,
celldm(1) = 18.57259936,
celldm(3) = 1.10010,
nat = 72 ,
ntyp = 3 ,
nspin = 1,
ecutwfc = 20.0,
ecutrho = 150.0,
nbnd = 220
smearing = 'mp',
occupations ='smearing',
degauss = 0.03,
&end
&electrons
diagonalization ='david',
conv_thr = 1.d-7,
mixing_mode = 'local-TF',
mixing_beta = 0.4,
&end
ATOMIC_SPECIES
Sih 28.086 Si.pbe-n-van.UPF
Si 28.086 Si.pbe-n-van.UPF
O 15.9994 O.pbe-van_bm.UPF
ATOMIC_POSITIONS (angstrom)
Sih 2.285991646 0.000000000 0.000000000
Si -1.143116139 1.979809724 3.604091561
Si -1.143116068 -1.979809771 1.801907971
Si 2.285991634 -0.000000000 5.405999279
Si -1.143116068 1.979809771 9.010090587
Si -1.143116139 -1.979809724 7.207906997
Si -0.170757339 4.255645987 0.000049498
Si -3.600430710 6.235957125 3.604080320
Si -3.600218341 2.275689888 1.801903273
Si -0.170757352 4.255645987 5.406048778
Si -3.600430638 6.235957173 9.010079346
...
....
....
.
.
.
.
.
.
K_POINTS (automatic)
2 2 2 0 0 0
=================================
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