[Pw_forum] neb.x
Paolo Giannozzi
p.giannozzi at gmail.com
Wed Nov 2 07:32:35 CET 2016
Notice to everybody:
- Please specify the QE version you are using
- Please attach files instead of "cut-and-pasting" them into the message.
The exact file format, with spaces and other invisible characters, may be
important.
In this case, it looks like there are initial spaces in NEB cards that
not-so recent versions of NEB may not like
Paolo
On Wed, Nov 2, 2016 at 7:14 AM, Marco Fronzi <marco.fronzi at gmail.com> wrote:
> 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
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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