[Pw_forum] neb.x
Marco Fronzi
marco.fronzi at gmail.com
Wed Nov 2 07:14:57 CET 2016
Hi,
I am trying to run a neb calculation but I obtain the following error
message and an empty output file:
"parsing_file_name: input.in
forrtl: severe (24): end-of-file during read, unit 99, file
/short/sb4/mxf562/QE/DIAMOND/CO-110-neb/input.in"
my input file is :
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch'
string_method = 'neb',
nstep_path = 20,
ds = 2.D0,
opt_scheme = "broyden",
num_of_images = 5,
k_max = 0.3D0,
k_min = 0.2D0,
CI_scheme = "auto",
path_thr = 0.1D0,
first_last_opt = .TRUE.,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = "CO-110"
outdir = "/tmp",
pseudo_dir = "/home/562/mxf562/QEpseudo/upf_files",
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.D0,
nat = 129,
ntyp = 2,
ecutwfc = 20.0D0,
ecutrho = 100.0D0,
occupations = "smearing",
degauss = 0.03D0,
/
&ELECTRONS
conv_thr = 1.D-8,
mixing_beta = 0.3D0,
/
&IONS
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
C 6 C.pbe-n-rrkjus_psl.0.1.UPF
O 8 O.pbe-n-rrkjus_psl.0.1.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS {Angstrom}
C 3.411186108 -2.412031797 14.570260262
C 3.411186108 -7.236172822 14.570260262
C 0.000003725 -2.412031797 14.570260262
C 0.000003725 -7.236172822 14.570260262
C 4.160307394 -1.157185567 14.570256637
C 4.160307394 -5.981326593 14.570256637
C 0.749125011 -1.157185567 14.570256637
C 0.749125011 -5.981326593 14.570256637
C 4.160307595 -3.666882866 14.570255768
C 4.160307595 -8.491023891 14.570255768
C 0.749125213 -3.666882866 14.570255768
C 0.749125213 -8.491023891 14.570255768
C 3.411184074 -4.824106915 14.472452362
C 3.411184074 -9.648247940 14.472452362
C 0.000001692 -4.824106915 14.472452362
C 0.000001692 -9.648247940 14.472452362
C 2.523748577 -9.648245144 13.413034799
C 5.934930959 -9.648245144 13.413034799
C 5.934930959 -4.824104437 13.413034656
C 2.523748577 -4.824104437 13.413034656
C 5.934930185 -2.412035410 13.315407889
C 5.934930185 -7.236176436 13.315407889
C 2.523747802 -2.412035410 13.315407889
C 2.523747802 -7.236176436 13.315407889
C 1.636435735 -1.157093774 13.315322239
C 5.047618117 -1.157093774 13.315322239
C 5.047618117 -5.981234481 13.315322095
C 1.636435735 -5.981234481 13.315322095
C 5.047618039 -3.666974517 13.315317653
C 5.047618039 -8.491115542 13.315317653
C 1.636435656 -3.666974517 13.315317653
C 1.636435656 -8.491115542 13.315317653
C 0.000003725 -9.648243017 12.158190068
C 3.411186108 -9.648243017 12.158190068
C 3.411186108 -4.824102310 12.158189924
C 0.000003725 -4.824102310 12.158189924
C 0.749125011 -8.393396787 12.158186442
C 4.160307394 -8.393396787 12.158186442
C 4.160307394 -3.569256080 12.158186299
C 0.749125011 -3.569256080 12.158186299
C 0.749125213 -1.254812671 12.158185574
C 4.160307595 -1.254812671 12.158185574
C 4.160307595 -6.078953378 12.158185430
C 0.749125213 -6.078953378 12.158185430
C 0.000001692 -2.412036720 12.060382167
C 3.411184074 -2.412036720 12.060382167
C 3.411184074 -7.236177427 12.060382024
C 0.000001692 -7.236177427 12.060382024
C 5.934930959 -2.412034243 11.000964461
C 2.523748577 -2.412034243 11.000964461
C 5.934930959 -7.236174632 11.000964461
C 2.523748577 -7.236174632 11.000964461
C 2.523747802 -9.648246630 10.903337694
C 5.934930185 -9.648246630 10.903337694
C 5.934930185 -4.824105923 10.903337551
C 2.523747802 -4.824105923 10.903337551
C 5.047618117 -8.393304675 10.903251900
C 5.047618117 -3.569164286 10.903251900
C 1.636435735 -8.393304675 10.903251900
C 1.636435735 -3.569164286 10.903251900
C 1.636435656 -1.254904322 10.903247459
C 5.047618039 -1.254904322 10.903247459
C 5.047618039 -6.079045029 10.903247315
C 1.636435656 -6.079045029 10.903247315
C 3.411186108 -7.236172504 9.746119729
C 3.411186108 -2.412032115 9.746119729
C 0.000003725 -7.236172504 9.746119729
C 0.000003725 -2.412032115 9.746119729
C 4.160307394 -5.981326275 9.746116104
C 4.160307394 -1.157185885 9.746116104
C 0.749125011 -5.981326275 9.746116104
C 0.749125011 -1.157185885 9.746116104
C 4.160307595 -8.491023573 9.746115236
C 4.160307595 -3.666883184 9.746115236
C 0.749125213 -8.491023573 9.746115236
C 0.749125213 -3.666883184 9.746115236
C 3.411184074 -9.648247622 9.648311829
C 3.411184074 -4.824107233 9.648311829
C 0.000001692 -9.648247622 9.648311829
C 0.000001692 -4.824107233 9.648311829
C 2.523748577 -4.824104437 8.588894267
C 5.934930959 -4.824104437 8.588894267
C 5.934930959 -9.648245144 8.588894123
C 2.523748577 -9.648245144 8.588894123
C 5.934930185 -7.236176118 8.491267356
C 5.934930185 -2.412035728 8.491267356
C 2.523747802 -7.236176118 8.491267356
C 2.523747802 -2.412035728 8.491267356
C 1.636435735 -5.981234481 8.491181706
C 5.047618117 -5.981234481 8.491181706
C 5.047618117 -1.157093774 8.491181562
C 1.636435735 -1.157093774 8.491181562
C 5.047618039 -8.491115224 8.491177121
C 5.047618039 -3.666974835 8.491177121
C 1.636435656 -8.491115224 8.491177121
C 1.636435656 -3.666974835 8.491177121
C 0.000003725 -4.824102310 7.334049535
C 3.411186108 -4.824102310 7.334049535
C 3.411186108 -9.648243017 7.334049391
C 0.000003725 -9.648243017 7.334049391
C 0.749125011 -3.569256080 7.334045909
C 4.160307394 -3.569256080 7.334045909
C 4.160307394 -8.393396787 7.334045766
C 0.749125011 -8.393396787 7.334045766
C 0.749125213 -6.078953378 7.334045041
C 4.160307595 -6.078953378 7.334045041
C 4.160307595 -1.254812671 7.334044897
C 0.749125213 -1.254812671 7.334044897
C 0.000001692 -7.236177427 7.236241635
C 3.411184074 -7.236177427 7.236241635
C 3.411184074 -2.412036720 7.236241491
C 0.000001692 -2.412036720 7.236241491
C 5.934930959 -2.412033925 6.176823928
C 5.934930959 -7.236174950 6.176823928
C 2.523748577 -2.412033925 6.176823928
C 2.523748577 -7.236174950 6.176823928
C 2.523747802 -4.824105923 6.079197162
C 5.934930185 -4.824105923 6.079197162
C 5.934930185 -9.648246630 6.079197018
C 2.523747802 -9.648246630 6.079197018
C 5.047618117 -3.569163968 6.079111368
C 5.047618117 -8.393304993 6.079111368
C 1.636435735 -3.569163968 6.079111368
C 1.636435735 -8.393304993 6.079111368
C 1.636435656 -6.079045029 6.079106926
C 5.047618039 -6.079045029 6.079106926
C 5.047618039 -1.254904322 6.079106782
C 1.636435656 -1.254904322 6.079106782
O 1.643658618 -6.117484263 4.449583478
LAST_IMAGE
ATOMIC_POSITIONS {Angstrom}
C 3.411186108 -2.412031797 14.570260262
C 3.411186108 -7.236172822 14.570260262
C 0.000003725 -2.412031797 14.570260262
C 0.000003725 -7.236172822 14.570260262
C 4.160307394 -1.157185567 14.570256637
C 4.160307394 -5.981326593 14.570256637
C 0.749125011 -1.157185567 14.570256637
C 0.749125011 -5.981326593 14.570256637
C 4.160307595 -3.666882866 14.570255768
C 4.160307595 -8.491023891 14.570255768
C 0.749125213 -3.666882866 14.570255768
C 0.749125213 -8.491023891 14.570255768
C 3.411184074 -4.824106915 14.472452362
C 3.411184074 -9.648247940 14.472452362
C 0.000001692 -4.824106915 14.472452362
C 0.000001692 -9.648247940 14.472452362
C 2.523748577 -9.648245144 13.413034799
C 5.934930959 -9.648245144 13.413034799
C 5.934930959 -4.824104437 13.413034656
C 2.523748577 -4.824104437 13.413034656
C 5.934930185 -2.412035410 13.315407889
C 5.934930185 -7.236176436 13.315407889
C 2.523747802 -2.412035410 13.315407889
C 2.523747802 -7.236176436 13.315407889
C 1.636435735 -1.157093774 13.315322239
C 5.047618117 -1.157093774 13.315322239
C 5.047618117 -5.981234481 13.315322095
C 1.636435735 -5.981234481 13.315322095
C 5.047618039 -3.666974517 13.315317653
C 5.047618039 -8.491115542 13.315317653
C 1.636435656 -3.666974517 13.315317653
C 1.636435656 -8.491115542 13.315317653
C 0.000003725 -9.648243017 12.158190068
C 3.411186108 -9.648243017 12.158190068
C 3.411186108 -4.824102310 12.158189924
C 0.000003725 -4.824102310 12.158189924
C 0.749125011 -8.393396787 12.158186442
C 4.160307394 -8.393396787 12.158186442
C 4.160307394 -3.569256080 12.158186299
C 0.749125011 -3.569256080 12.158186299
C 0.749125213 -1.254812671 12.158185574
C 4.160307595 -1.254812671 12.158185574
C 4.160307595 -6.078953378 12.158185430
C 0.749125213 -6.078953378 12.158185430
C 0.000001692 -2.412036720 12.060382167
C 3.411184074 -2.412036720 12.060382167
C 3.411184074 -7.236177427 12.060382024
C 0.000001692 -7.236177427 12.060382024
C 5.934930959 -2.412034243 11.000964461
C 2.523748577 -2.412034243 11.000964461
C 5.934930959 -7.236174632 11.000964461
C 2.523748577 -7.236174632 11.000964461
C 2.523747802 -9.648246630 10.903337694
C 5.934930185 -9.648246630 10.903337694
C 5.934930185 -4.824105923 10.903337551
C 2.523747802 -4.824105923 10.903337551
C 5.047618117 -8.393304675 10.903251900
C 5.047618117 -3.569164286 10.903251900
C 1.636435735 -8.393304675 10.903251900
C 1.636435735 -3.569164286 10.903251900
C 1.636435656 -1.254904322 10.903247459
C 5.047618039 -1.254904322 10.903247459
C 5.047618039 -6.079045029 10.903247315
C 1.636435656 -6.079045029 10.903247315
C 3.411186108 -7.236172504 9.746119729
C 3.411186108 -2.412032115 9.746119729
C 0.000003725 -7.236172504 9.746119729
C 0.000003725 -2.412032115 9.746119729
C 4.160307394 -5.981326275 9.746116104
C 4.160307394 -1.157185885 9.746116104
C 0.749125011 -5.981326275 9.746116104
C 0.749125011 -1.157185885 9.746116104
C 4.160307595 -8.491023573 9.746115236
C 4.160307595 -3.666883184 9.746115236
C 0.749125213 -8.491023573 9.746115236
C 0.749125213 -3.666883184 9.746115236
C 3.411184074 -9.648247622 9.648311829
C 3.411184074 -4.824107233 9.648311829
C 0.000001692 -9.648247622 9.648311829
C 0.000001692 -4.824107233 9.648311829
C 2.523748577 -4.824104437 8.588894267
C 5.934930959 -4.824104437 8.588894267
C 5.934930959 -9.648245144 8.588894123
C 2.523748577 -9.648245144 8.588894123
C 5.934930185 -7.236176118 8.491267356
C 5.934930185 -2.412035728 8.491267356
C 2.523747802 -7.236176118 8.491267356
C 2.523747802 -2.412035728 8.491267356
C 1.636435735 -5.981234481 8.491181706
C 5.047618117 -5.981234481 8.491181706
C 5.047618117 -1.157093774 8.491181562
C 1.636435735 -1.157093774 8.491181562
C 5.047618039 -8.491115224 8.491177121
C 5.047618039 -3.666974835 8.491177121
C 1.636435656 -8.491115224 8.491177121
C 1.636435656 -3.666974835 8.491177121
C 0.000003725 -4.824102310 7.334049535
C 3.411186108 -4.824102310 7.334049535
C 3.411186108 -9.648243017 7.334049391
C 0.000003725 -9.648243017 7.334049391
C 0.749125011 -3.569256080 7.334045909
C 4.160307394 -3.569256080 7.334045909
C 4.160307394 -8.393396787 7.334045766
C 0.749125011 -8.393396787 7.334045766
C 0.749125213 -6.078953378 7.334045041
C 4.160307595 -6.078953378 7.334045041
C 4.160307595 -1.254812671 7.334044897
C 0.749125213 -1.254812671 7.334044897
C 0.000001692 -7.236177427 7.236241635
C 3.411184074 -7.236177427 7.236241635
C 3.411184074 -2.412036720 7.236241491
C 0.000001692 -2.412036720 7.236241491
C 5.934930959 -2.412033925 6.176823928
C 5.934930959 -7.236174950 6.176823928
C 2.523748577 -2.412033925 6.176823928
C 2.523748577 -7.236174950 6.176823928
C 2.523747802 -4.824105923 6.079197162
C 5.934930185 -4.824105923 6.079197162
C 5.934930185 -9.648246630 6.079197018
C 2.523747802 -9.648246630 6.079197018
C 5.047618117 -3.569163968 6.079111368
C 5.047618117 -8.393304993 6.079111368
C 1.636435735 -3.569163968 6.079111368
C 1.636435735 -8.393304993 6.079111368
C 1.578949759 -6.158453452 2.850925273
C 5.047618039 -6.079045029 6.079106926
C 5.047618039 -1.254904322 6.079106782
C 1.636435656 -1.254904322 6.079106782
O 1.586172721 -6.196892686 1.221401826
END_POSITIONS
K_POINTS { gamma }
CELL_PARAMETERS { Angstrom }
6.8223650115 0.0000000000 0.0000000000
0.0000000000 -9.6482814141 0.0000000000
0.0000000000 0.0000000000 19.2965621309
END_ENGINE_INPUT
END
I would appreciate if somebody can suggest possible reasons the error.
Thank you in advance,
Marco
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