[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
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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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