[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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