Dear QE users,<br><br>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.<br>
Thank you for your attention.<br><br>Abdulrafiu Raji,<br>ICTP, Trieste,<br>Italy.<br><br><br>==============<br><br>Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8 <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">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">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
bef<br>
<br>
Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8 <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">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">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br>
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from input_xspectra : error # 1<br>
reading input_xspectra namelist<br>
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<br>
stopping ...<br>
<br>
Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8 <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">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">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br>
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from input_xspectra : error # 1<br>
reading input_xspectra namelist<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8 <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">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">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br>
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from input_xspectra : error # 1<br>
reading input_xspectra namelist<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8 <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">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">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from input_xspectra : error # 1<br>
reading input_xspectra namelist<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8 <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">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">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from input_xspectra : error # 1<br>
reading input_xspectra namelist<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8 <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">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">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from input_xspectra : error # 1<br>
reading input_xspectra namelist<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
Program XSPECTRA v.4.2.1 starts on 19Jul2011 at 17:45: 8 <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">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">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from input_xspectra : error # 1<br>
reading input_xspectra namelist<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from read_rho_xml : error # 1<br>
cannot open /home/araji/XAS_SiO2_scr.1/qtz_ar1SCF_kp2.save/charge-density.dat file for reading<br>
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<br>
======================================================<br><br><br>&input_xspectra<br> calculation='xanes_dipole'<br> prefix='qtz_ar1SCF_kp2',<br> outdir='/home/araji/XAS_SiO2_scr.1/',<br>
xonly_plot=.false.,<br> xniter=2000,<br> xcheck_conv=50,<br> xepsilon(1)=1.0,<br> xepsilon(2)=1.0,<br> xepsilon(3)=0.0,<br> xiabs=1,<br> x_save_file='SiO2.XAS.pln.sav',<br> xread_wf=.false.,<br>
ef_r=0.402521132,<br> xerror=0.001,<br> wf_collect=.true.,<br> /<br> &plot<br> xnepoint=1000,<br> xgamma=0.8,<br> xemin=-10.0,<br> xemax=100.0,<br> terminator=.true.,<br> cut_occ_states=.true.,<br>
&end<br> &pseudos<br> filecore='Si.wfc',<br> r_paw(1)=2.4,<br> &end<br> &cut_occ<br> cut_desmooth=0.1,<br> &end<br>3 3 3 0 0 0<br><br>=============================================<br>
<br> &control<br> calculation='scf',<br> restart_mode='from_scratch',<br> pseudo_dir = '/home/araji/pseudo/',<br> outdir = '/home/araji/XAS_SiO2_scr.1/',<br> prefix ='qtz_ar1SCF_kp2',<br>
verbosity = 'high',<br> wf_collect = .true.,<br> tstress = .true.<br> tprnfor = .true.<br> &end<br><br> &system<br> ibrav = 4 ,<br> celldm(1) = 18.57259936,<br> celldm(3) = 1.10010,<br>
nat = 72 ,<br> ntyp = 3 ,<br> nspin = 1,<br> ecutwfc = 20.0,<br> ecutrho = 150.0,<br> nbnd = 220 <br> smearing = 'mp',<br> occupations ='smearing',<br> degauss = 0.03,<br> &end<br>
<br> &electrons<br> diagonalization ='david',<br> conv_thr = 1.d-7,<br> mixing_mode = 'local-TF',<br> mixing_beta = 0.4,<br> &end<br><br>ATOMIC_SPECIES<br>Sih 28.086 Si.pbe-n-van.UPF<br>
Si 28.086 Si.pbe-n-van.UPF<br>O 15.9994 O.pbe-van_bm.UPF<br><br>ATOMIC_POSITIONS (angstrom)<br>Sih 2.285991646 0.000000000 0.000000000<br>Si -1.143116139 1.979809724 3.604091561<br>Si -1.143116068 -1.979809771 1.801907971<br>
Si 2.285991634 -0.000000000 5.405999279<br>Si -1.143116068 1.979809771 9.010090587<br>Si -1.143116139 -1.979809724 7.207906997<br>Si -0.170757339 4.255645987 0.000049498<br>Si -3.600430710 6.235957125 3.604080320<br>
Si -3.600218341 2.275689888 1.801903273<br>Si -0.170757352 4.255645987 5.406048778<br>Si -3.600430638 6.235957173 9.010079346<br>...<br>....<br>....<br>.<br>.<br>.<br>.<br>.<br>.<br>K_POINTS (automatic) <br>
2 2 2 0 0 0<br><br>=================================<br><br><br><br>