[Pw_forum] Problem with NEB run

Евгений Пермяков permeakra at gmail.com
Mon May 21 01:04:28 CEST 2012


Hello!

When I tries to run neb.x, I get error with text

At line 275 of file compute_scf.f90
Fortran runtime error: Bad unit number in OPEN statement

  parsing_file_name: neb.in


I found, that statement in consideration is file open statement, but all 
directories and files does exist, so I have no idea what else to check. 
What can I do? Input attached


-------------- next part --------------
BEGIN
BEGIN_PATH_INPUT
&PATH
   restart_mode      = 'from_scratch'
   string_method     = 'neb',
   nstep_path        = 80,
   ds                = 2.D0,
   opt_scheme        = "broyden",
   num_of_images     = 8,
   k_max             = 0.3D0,
   k_min             = 0.2D0,
   path_thr          = 0.2D0,
   use_freezing      = true
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
   outdir                = "/home/permeakra/calc/rel-pbe/ribbons/MoS2.4.50/Mo-edge-sulfidized-H2-da/neb-anti-MoH-lSH--lSHH/out/" ,
   prefix                = "run1" ,
   pseudo_dir            = "/home/permeakra/pseudo/pslibrary.0.2.3/rel-pbe/PSEUDOPOTENTIALS/" ,
   tstress               = .true. ,
   tprnfor               = .true. ,
   nstep                 = 80 ,
                etot_conv_thr = 1.0E-3  ,
                forc_conv_thr = 1.0E-3 ,
                       iprint = 1 ,
                  max_seconds = 172800 ,
                           dt = 150 ,
/
&SYSTEM
   ibrav                 = 0 ,
   celldm(1)             = 1.8867924528301885 ,
   nat                   = 54 ,
   ntyp                  = 3 ,
   ecutwfc               = 50 ,
   ecutrho               = 200 ,
   nbnd                 = 190 ,
   occupations          = 'smearing' ,
   smearing             = 'gauss' ,
   degauss              = 1.0E-02 ,
/
&ELECTRONS
   conv_thr              = 1.0E-4 ,
   mixing_mode          = 'local-TF' ,
   mixing_beta          = 0.3 ,
   diagonalization      = 'cg',
/
&IONS
/
&CELL
   press                 = 0.00 ,
   wmass                 = 0.000010 ,
   cell_dofree           = 'x' ,
/
CELL_PARAMETERS { cubic }
 12.640  0        0
 0       20.0     0
 0       0        12.6
K_POINTS { Gamma }
ATOMIC_SPECIES
  Mo 1.0 Mo.rel-pbe-nc.UPF
  S  1.0 S.rel-pbe-nc.UPF
  H  1.0 H.rel-pbe-nc.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS { alat }
S        0.000000000   0.000000000   1.598000000    0   0   0
S        0.000000000   0.000000000  -1.598000000    0   0   0
S        3.160000000   0.000000000   1.598000000    0   0   0
S        3.160000000   0.000000000  -1.598000000    0   0   0
S        6.320000000   0.000000000   1.598000000    0   0   0
S        6.320000000   0.000000000  -1.598000000    0   0   0
S        9.480000000   0.000000000   1.598000000    0   0   0
S        9.480000000   0.000000000  -1.598000000    0   0   0
Mo       1.580000000   0.912000000   0.000000000    0   0   0
Mo       4.740000000   0.912000000   0.000000000    0   0   0
Mo       7.900000000   0.912000000   0.000000000    0   0   0
Mo      11.060000000   0.912000000   0.000000000    0   0   0
S        1.580000000   2.736500000   1.598000000    0   0   0
S        1.580000000   2.736500000  -1.598000000    0   0   0
S        4.740000000   2.736500000   1.598000000    0   0   0
S        4.740000000   2.736500000  -1.598000000    0   0   0
S        7.900000000   2.736500000   1.598000000    0   0   0
S        7.900000000   2.736500000  -1.598000000    0   0   0
S       11.060000000   2.736500000   1.598000000    0   0   0
S       11.060000000   2.736500000  -1.598000000    0   0   0
Mo       0.000000000   3.649000000   0.000000000    0   0   0
Mo       3.160000000   3.649000000   0.000000000    0   0   0
Mo       6.320000000   3.649000000   0.000000000    0   0   0
Mo       9.480000000   3.649000000   0.000000000    0   0   0
S        0.004893561   5.504936162   1.616867431
S       -0.001154334   5.516755229  -1.606532079
S        3.165794212   5.543839664   1.600595710
S        3.166293041   5.547240584  -1.594977210
S        6.309788232   5.551160840   1.595661934
S        6.301554983   5.546096178  -1.601717825
S        9.475633253   5.510136327   1.612206835
S        9.490147138   5.512073200  -1.610871839
Mo       1.562914779   6.475577474   0.001658323
Mo       4.729321823   6.522894918   0.004246911
Mo       7.913017926   6.468936257  -0.013931807
Mo      11.063765772   6.454969331   0.016631382
S        1.501447810   8.342435940   1.661758537
S        1.521847937   8.339455031  -1.657440933
S        4.683010795   8.478848666   1.565263396
S        4.693691026   8.505928531  -1.509495688
S        7.979911807   8.324350924   1.627927979
S        7.969498483   8.327307217  -1.642836205
S       11.084450317   8.317362749   1.681866959
S       11.079021714   8.341079688  -1.627200330
Mo      -0.062259041   9.305399486   0.016731104
Mo       2.881570841   9.367630378   0.013921130
Mo       6.511656892   9.328641294   0.022566614
Mo       9.574789291   9.279650099  -0.003987319
S        1.510459269  11.236465893  -0.172082024
S        4.702013515  11.172972647   0.119367656
S        8.078116311  11.115154277  -0.504390134
S       11.080708674  11.156418633   0.361718502
H        6.714306541  10.391591309   1.381015110
H        4.612568668  11.559805523  -1.186948923
LAST_IMAGE
ATOMIC_POSITIONS { alat }
S        0.000000000   0.000000000   1.598000000    0   0   0
S        0.000000000   0.000000000  -1.598000000    0   0   0
S        3.160000000   0.000000000   1.598000000    0   0   0
S        3.160000000   0.000000000  -1.598000000    0   0   0
S        6.320000000   0.000000000   1.598000000    0   0   0
S        6.320000000   0.000000000  -1.598000000    0   0   0
S        9.480000000   0.000000000   1.598000000    0   0   0
S        9.480000000   0.000000000  -1.598000000    0   0   0
Mo       1.580000000   0.912000000   0.000000000    0   0   0
Mo       4.740000000   0.912000000   0.000000000    0   0   0
Mo       7.900000000   0.912000000   0.000000000    0   0   0
Mo      11.060000000   0.912000000   0.000000000    0   0   0
S        1.580000000   2.736500000   1.598000000    0   0   0
S        1.580000000   2.736500000  -1.598000000    0   0   0
S        4.740000000   2.736500000   1.598000000    0   0   0
S        4.740000000   2.736500000  -1.598000000    0   0   0
S        7.900000000   2.736500000   1.598000000    0   0   0
S        7.900000000   2.736500000  -1.598000000    0   0   0
S       11.060000000   2.736500000   1.598000000    0   0   0
S       11.060000000   2.736500000  -1.598000000    0   0   0
Mo       0.000000000   3.649000000   0.000000000    0   0   0
Mo       3.160000000   3.649000000   0.000000000    0   0   0
Mo       6.320000000   3.649000000   0.000000000    0   0   0
Mo       9.480000000   3.649000000   0.000000000    0   0   0
S       -0.003489958   5.517919721   1.609916471
S       -0.003489958   5.517919721  -1.609916471
S        3.173080535   5.536258983   1.598045077
S        3.173080535   5.536258983  -1.598045077
S        6.305207900   5.536268007   1.598047127
S        6.305207900   5.536268007  -1.598047127
S        9.482175139   5.517757023   1.610031791
S        9.482175139   5.517757023  -1.610031791
Mo       1.577198183   6.472018407   0.000000000
Mo       4.738164491   6.506406371   0.000000000
Mo       7.899826132   6.471561827   0.000000000
Mo      11.058323527   6.457081114   0.000000000
S        1.548231961   8.286501445   1.692460866
S        1.548231961   8.286501445  -1.692460866
S        4.732398862   8.503872291   1.542183168
S        4.732398862   8.503872291  -1.542183168
S        7.919896470   8.285774594   1.692911043
S        7.919896470   8.285774594  -1.692911043
S       11.053367248   8.378812225   1.553281290
S       11.053367248   8.378812225  -1.553281290
Mo       0.129659186   9.290731031   0.000000000
Mo       2.901462078   9.317715219   0.000000000
Mo       6.564484423   9.315500686   0.000000000
Mo       9.336656286   9.290594167   0.000000000
S        1.554148501  11.244563724   0.000000000
S        4.732722430  11.105240168   0.000000000
S        7.906336523  11.243704687   0.000000000
S       11.050367665  11.012367265   0.000000000
H        4.736859386  12.029754521   1.008523460
H        4.736859386  12.029754521  -1.008523460
END_POSITIONS
END_ENGINE_INPUT
END


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