<div dir="ltr"><div>Notice to everybody:<br>- Please specify the QE version you are using<br>- 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. <br><br>In this case, it looks like there are initial spaces in NEB cards that not-so recent versions of NEB may not like<br><br></div><div>Paolo<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Nov 2, 2016 at 7:14 AM, Marco Fronzi <span dir="ltr"><<a href="mailto:marco.fronzi@gmail.com" target="_blank">marco.fronzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
I am trying to run a neb calculation but I obtain the following error<br>
message and an empty output file:<br>
<br>
"parsing_file_name: <a href="http://input.in" rel="noreferrer" target="_blank">input.in</a><br>
<br>
forrtl: severe (24): end-of-file during read, unit 99, file<br>
/short/sb4/mxf562/QE/DIAMOND/<wbr>CO-110-neb/<a href="http://input.in" rel="noreferrer" target="_blank">input.in</a>"<br>
<br>
my input file is :<br>
<br>
BEGIN<br>
<br>
BEGIN_PATH_INPUT<br>
<br>
&PATH<br>
<br>
restart_mode = 'from_scratch'<br>
<br>
string_method = 'neb',<br>
<br>
nstep_path = 20,<br>
<br>
ds = 2.D0,<br>
<br>
opt_scheme = "broyden",<br>
<br>
num_of_images = 5,<br>
<br>
k_max = 0.3D0,<br>
<br>
k_min = 0.2D0,<br>
<br>
CI_scheme = "auto",<br>
<br>
path_thr = 0.1D0,<br>
<br>
first_last_opt = .TRUE.,<br>
<br>
/<br>
<br>
END_PATH_INPUT<br>
<br>
BEGIN_ENGINE_INPUT<br>
<br>
&CONTROL<br>
<br>
prefix = "CO-110"<br>
<br>
outdir = "/tmp",<br>
<br>
pseudo_dir = "/home/562/mxf562/QEpseudo/<wbr>upf_files",<br>
<br>
/<br>
<br>
&SYSTEM<br>
<br>
ibrav = 0,<br>
<br>
celldm(1) = 1.D0,<br>
<br>
nat = 129,<br>
<br>
ntyp = 2,<br>
<br>
ecutwfc = 20.0D0,<br>
<br>
ecutrho = 100.0D0,<br>
<br>
occupations = "smearing",<br>
<br>
degauss = 0.03D0,<br>
<br>
/<br>
<br>
&ELECTRONS<br>
<br>
conv_thr = 1.D-8,<br>
<br>
mixing_beta = 0.3D0,<br>
<br>
/<br>
<br>
&IONS<br>
<br>
pot_extrapolation = "second_order",<br>
<br>
wfc_extrapolation = "second_order",<br>
<br>
/<br>
<br>
ATOMIC_SPECIES<br>
<br>
C 6 C.pbe-n-rrkjus_psl.0.1.UPF<br>
<br>
O 8 O.pbe-n-rrkjus_psl.0.1.UPF<br>
<br>
BEGIN_POSITIONS<br>
<br>
FIRST_IMAGE<br>
<br>
ATOMIC_POSITIONS {Angstrom}<br>
<br>
C 3.411186108 -2.412031797 14.570260262<br>
<br>
C 3.411186108 -7.236172822 14.570260262<br>
<br>
C 0.000003725 -2.412031797 14.570260262<br>
<br>
C 0.000003725 -7.236172822 14.570260262<br>
<br>
C 4.160307394 -1.157185567 14.570256637<br>
<br>
C 4.160307394 -5.981326593 14.570256637<br>
<br>
C 0.749125011 -1.157185567 14.570256637<br>
<br>
C 0.749125011 -5.981326593 14.570256637<br>
<br>
C 4.160307595 -3.666882866 14.570255768<br>
<br>
C 4.160307595 -8.491023891 14.570255768<br>
<br>
C 0.749125213 -3.666882866 14.570255768<br>
<br>
C 0.749125213 -8.491023891 14.570255768<br>
<br>
C 3.411184074 -4.824106915 14.472452362<br>
<br>
C 3.411184074 -9.648247940 14.472452362<br>
<br>
C 0.000001692 -4.824106915 14.472452362<br>
<br>
C 0.000001692 -9.648247940 14.472452362<br>
<br>
C 2.523748577 -9.648245144 13.413034799<br>
<br>
C 5.934930959 -9.648245144 13.413034799<br>
<br>
C 5.934930959 -4.824104437 13.413034656<br>
<br>
C 2.523748577 -4.824104437 13.413034656<br>
<br>
C 5.934930185 -2.412035410 13.315407889<br>
<br>
C 5.934930185 -7.236176436 13.315407889<br>
<br>
C 2.523747802 -2.412035410 13.315407889<br>
<br>
C 2.523747802 -7.236176436 13.315407889<br>
<br>
C 1.636435735 -1.157093774 13.315322239<br>
<br>
C 5.047618117 -1.157093774 13.315322239<br>
<br>
C 5.047618117 -5.981234481 13.315322095<br>
<br>
C 1.636435735 -5.981234481 13.315322095<br>
<br>
C 5.047618039 -3.666974517 13.315317653<br>
<br>
C 5.047618039 -8.491115542 13.315317653<br>
<br>
C 1.636435656 -3.666974517 13.315317653<br>
<br>
C 1.636435656 -8.491115542 13.315317653<br>
<br>
C 0.000003725 -9.648243017 12.158190068<br>
<br>
C 3.411186108 -9.648243017 12.158190068<br>
<br>
C 3.411186108 -4.824102310 12.158189924<br>
<br>
C 0.000003725 -4.824102310 12.158189924<br>
<br>
C 0.749125011 -8.393396787 12.158186442<br>
<br>
C 4.160307394 -8.393396787 12.158186442<br>
<br>
C 4.160307394 -3.569256080 12.158186299<br>
<br>
C 0.749125011 -3.569256080 12.158186299<br>
<br>
C 0.749125213 -1.254812671 12.158185574<br>
<br>
C 4.160307595 -1.254812671 12.158185574<br>
<br>
C 4.160307595 -6.078953378 12.158185430<br>
<br>
C 0.749125213 -6.078953378 12.158185430<br>
<br>
C 0.000001692 -2.412036720 12.060382167<br>
<br>
C 3.411184074 -2.412036720 12.060382167<br>
<br>
C 3.411184074 -7.236177427 12.060382024<br>
<br>
C 0.000001692 -7.236177427 12.060382024<br>
<br>
C 5.934930959 -2.412034243 11.000964461<br>
<br>
C 2.523748577 -2.412034243 11.000964461<br>
<br>
C 5.934930959 -7.236174632 11.000964461<br>
<br>
C 2.523748577 -7.236174632 11.000964461<br>
<br>
C 2.523747802 -9.648246630 10.903337694<br>
<br>
C 5.934930185 -9.648246630 10.903337694<br>
<br>
C 5.934930185 -4.824105923 10.903337551<br>
<br>
C 2.523747802 -4.824105923 10.903337551<br>
<br>
C 5.047618117 -8.393304675 10.903251900<br>
<br>
C 5.047618117 -3.569164286 10.903251900<br>
<br>
C 1.636435735 -8.393304675 10.903251900<br>
<br>
C 1.636435735 -3.569164286 10.903251900<br>
<br>
C 1.636435656 -1.254904322 10.903247459<br>
<br>
C 5.047618039 -1.254904322 10.903247459<br>
<br>
C 5.047618039 -6.079045029 10.903247315<br>
<br>
C 1.636435656 -6.079045029 10.903247315<br>
<br>
C 3.411186108 -7.236172504 9.746119729<br>
<br>
C 3.411186108 -2.412032115 9.746119729<br>
<br>
C 0.000003725 -7.236172504 9.746119729<br>
<br>
C 0.000003725 -2.412032115 9.746119729<br>
<br>
C 4.160307394 -5.981326275 9.746116104<br>
<br>
C 4.160307394 -1.157185885 9.746116104<br>
<br>
C 0.749125011 -5.981326275 9.746116104<br>
<br>
C 0.749125011 -1.157185885 9.746116104<br>
<br>
C 4.160307595 -8.491023573 9.746115236<br>
<br>
C 4.160307595 -3.666883184 9.746115236<br>
<br>
C 0.749125213 -8.491023573 9.746115236<br>
<br>
C 0.749125213 -3.666883184 9.746115236<br>
<br>
C 3.411184074 -9.648247622 9.648311829<br>
<br>
C 3.411184074 -4.824107233 9.648311829<br>
<br>
C 0.000001692 -9.648247622 9.648311829<br>
<br>
C 0.000001692 -4.824107233 9.648311829<br>
<br>
C 2.523748577 -4.824104437 8.588894267<br>
<br>
C 5.934930959 -4.824104437 8.588894267<br>
<br>
C 5.934930959 -9.648245144 8.588894123<br>
<br>
C 2.523748577 -9.648245144 8.588894123<br>
<br>
C 5.934930185 -7.236176118 8.491267356<br>
<br>
C 5.934930185 -2.412035728 8.491267356<br>
<br>
C 2.523747802 -7.236176118 8.491267356<br>
<br>
C 2.523747802 -2.412035728 8.491267356<br>
<br>
C 1.636435735 -5.981234481 8.491181706<br>
<br>
C 5.047618117 -5.981234481 8.491181706<br>
<br>
C 5.047618117 -1.157093774 8.491181562<br>
<br>
C 1.636435735 -1.157093774 8.491181562<br>
<br>
C 5.047618039 -8.491115224 8.491177121<br>
<br>
C 5.047618039 -3.666974835 8.491177121<br>
<br>
C 1.636435656 -8.491115224 8.491177121<br>
<br>
C 1.636435656 -3.666974835 8.491177121<br>
<br>
C 0.000003725 -4.824102310 7.334049535<br>
<br>
C 3.411186108 -4.824102310 7.334049535<br>
<br>
C 3.411186108 -9.648243017 7.334049391<br>
<br>
C 0.000003725 -9.648243017 7.334049391<br>
<br>
C 0.749125011 -3.569256080 7.334045909<br>
<br>
C 4.160307394 -3.569256080 7.334045909<br>
<br>
C 4.160307394 -8.393396787 7.334045766<br>
<br>
C 0.749125011 -8.393396787 7.334045766<br>
<br>
C 0.749125213 -6.078953378 7.334045041<br>
<br>
C 4.160307595 -6.078953378 7.334045041<br>
<br>
C 4.160307595 -1.254812671 7.334044897<br>
<br>
C 0.749125213 -1.254812671 7.334044897<br>
<br>
C 0.000001692 -7.236177427 7.236241635<br>
<br>
C 3.411184074 -7.236177427 7.236241635<br>
<br>
C 3.411184074 -2.412036720 7.236241491<br>
<br>
C 0.000001692 -2.412036720 7.236241491<br>
<br>
C 5.934930959 -2.412033925 6.176823928<br>
<br>
C 5.934930959 -7.236174950 6.176823928<br>
<br>
C 2.523748577 -2.412033925 6.176823928<br>
<br>
C 2.523748577 -7.236174950 6.176823928<br>
<br>
C 2.523747802 -4.824105923 6.079197162<br>
<br>
C 5.934930185 -4.824105923 6.079197162<br>
<br>
C 5.934930185 -9.648246630 6.079197018<br>
<br>
C 2.523747802 -9.648246630 6.079197018<br>
<br>
C 5.047618117 -3.569163968 6.079111368<br>
<br>
C 5.047618117 -8.393304993 6.079111368<br>
<br>
C 1.636435735 -3.569163968 6.079111368<br>
<br>
C 1.636435735 -8.393304993 6.079111368<br>
<br>
C 1.636435656 -6.079045029 6.079106926<br>
<br>
C 5.047618039 -6.079045029 6.079106926<br>
<br>
C 5.047618039 -1.254904322 6.079106782<br>
<br>
C 1.636435656 -1.254904322 6.079106782<br>
<br>
O 1.643658618 -6.117484263 4.449583478<br>
<br>
LAST_IMAGE<br>
<br>
ATOMIC_POSITIONS {Angstrom}<br>
<br>
C 3.411186108 -2.412031797 14.570260262<br>
<br>
C 3.411186108 -7.236172822 14.570260262<br>
<br>
C 0.000003725 -2.412031797 14.570260262<br>
<br>
C 0.000003725 -7.236172822 14.570260262<br>
<br>
C 4.160307394 -1.157185567 14.570256637<br>
<br>
C 4.160307394 -5.981326593 14.570256637<br>
<br>
C 0.749125011 -1.157185567 14.570256637<br>
<br>
C 0.749125011 -5.981326593 14.570256637<br>
<br>
C 4.160307595 -3.666882866 14.570255768<br>
<br>
C 4.160307595 -8.491023891 14.570255768<br>
<br>
C 0.749125213 -3.666882866 14.570255768<br>
<br>
C 0.749125213 -8.491023891 14.570255768<br>
<br>
C 3.411184074 -4.824106915 14.472452362<br>
<br>
C 3.411184074 -9.648247940 14.472452362<br>
<br>
C 0.000001692 -4.824106915 14.472452362<br>
<br>
C 0.000001692 -9.648247940 14.472452362<br>
<br>
C 2.523748577 -9.648245144 13.413034799<br>
<br>
C 5.934930959 -9.648245144 13.413034799<br>
<br>
C 5.934930959 -4.824104437 13.413034656<br>
<br>
C 2.523748577 -4.824104437 13.413034656<br>
<br>
C 5.934930185 -2.412035410 13.315407889<br>
<br>
C 5.934930185 -7.236176436 13.315407889<br>
<br>
C 2.523747802 -2.412035410 13.315407889<br>
<br>
C 2.523747802 -7.236176436 13.315407889<br>
<br>
C 1.636435735 -1.157093774 13.315322239<br>
<br>
C 5.047618117 -1.157093774 13.315322239<br>
<br>
C 5.047618117 -5.981234481 13.315322095<br>
<br>
C 1.636435735 -5.981234481 13.315322095<br>
<br>
C 5.047618039 -3.666974517 13.315317653<br>
<br>
C 5.047618039 -8.491115542 13.315317653<br>
<br>
C 1.636435656 -3.666974517 13.315317653<br>
<br>
C 1.636435656 -8.491115542 13.315317653<br>
<br>
C 0.000003725 -9.648243017 12.158190068<br>
<br>
C 3.411186108 -9.648243017 12.158190068<br>
<br>
C 3.411186108 -4.824102310 12.158189924<br>
<br>
C 0.000003725 -4.824102310 12.158189924<br>
<br>
C 0.749125011 -8.393396787 12.158186442<br>
<br>
C 4.160307394 -8.393396787 12.158186442<br>
<br>
C 4.160307394 -3.569256080 12.158186299<br>
<br>
C 0.749125011 -3.569256080 12.158186299<br>
<br>
C 0.749125213 -1.254812671 12.158185574<br>
<br>
C 4.160307595 -1.254812671 12.158185574<br>
<br>
C 4.160307595 -6.078953378 12.158185430<br>
<br>
C 0.749125213 -6.078953378 12.158185430<br>
<br>
C 0.000001692 -2.412036720 12.060382167<br>
<br>
C 3.411184074 -2.412036720 12.060382167<br>
<br>
C 3.411184074 -7.236177427 12.060382024<br>
<br>
C 0.000001692 -7.236177427 12.060382024<br>
<br>
C 5.934930959 -2.412034243 11.000964461<br>
<br>
C 2.523748577 -2.412034243 11.000964461<br>
<br>
C 5.934930959 -7.236174632 11.000964461<br>
<br>
C 2.523748577 -7.236174632 11.000964461<br>
<br>
C 2.523747802 -9.648246630 10.903337694<br>
<br>
C 5.934930185 -9.648246630 10.903337694<br>
<br>
C 5.934930185 -4.824105923 10.903337551<br>
<br>
C 2.523747802 -4.824105923 10.903337551<br>
<br>
C 5.047618117 -8.393304675 10.903251900<br>
<br>
C 5.047618117 -3.569164286 10.903251900<br>
<br>
C 1.636435735 -8.393304675 10.903251900<br>
<br>
C 1.636435735 -3.569164286 10.903251900<br>
<br>
C 1.636435656 -1.254904322 10.903247459<br>
<br>
C 5.047618039 -1.254904322 10.903247459<br>
<br>
C 5.047618039 -6.079045029 10.903247315<br>
<br>
C 1.636435656 -6.079045029 10.903247315<br>
<br>
C 3.411186108 -7.236172504 9.746119729<br>
<br>
C 3.411186108 -2.412032115 9.746119729<br>
<br>
C 0.000003725 -7.236172504 9.746119729<br>
<br>
C 0.000003725 -2.412032115 9.746119729<br>
<br>
C 4.160307394 -5.981326275 9.746116104<br>
<br>
C 4.160307394 -1.157185885 9.746116104<br>
<br>
C 0.749125011 -5.981326275 9.746116104<br>
<br>
C 0.749125011 -1.157185885 9.746116104<br>
<br>
C 4.160307595 -8.491023573 9.746115236<br>
<br>
C 4.160307595 -3.666883184 9.746115236<br>
<br>
C 0.749125213 -8.491023573 9.746115236<br>
<br>
C 0.749125213 -3.666883184 9.746115236<br>
<br>
C 3.411184074 -9.648247622 9.648311829<br>
<br>
C 3.411184074 -4.824107233 9.648311829<br>
<br>
C 0.000001692 -9.648247622 9.648311829<br>
<br>
C 0.000001692 -4.824107233 9.648311829<br>
<br>
C 2.523748577 -4.824104437 8.588894267<br>
<br>
C 5.934930959 -4.824104437 8.588894267<br>
<br>
C 5.934930959 -9.648245144 8.588894123<br>
<br>
C 2.523748577 -9.648245144 8.588894123<br>
<br>
C 5.934930185 -7.236176118 8.491267356<br>
<br>
C 5.934930185 -2.412035728 8.491267356<br>
<br>
C 2.523747802 -7.236176118 8.491267356<br>
<br>
C 2.523747802 -2.412035728 8.491267356<br>
<br>
C 1.636435735 -5.981234481 8.491181706<br>
<br>
C 5.047618117 -5.981234481 8.491181706<br>
<br>
C 5.047618117 -1.157093774 8.491181562<br>
<br>
C 1.636435735 -1.157093774 8.491181562<br>
<br>
C 5.047618039 -8.491115224 8.491177121<br>
<br>
C 5.047618039 -3.666974835 8.491177121<br>
<br>
C 1.636435656 -8.491115224 8.491177121<br>
<br>
C 1.636435656 -3.666974835 8.491177121<br>
<br>
C 0.000003725 -4.824102310 7.334049535<br>
<br>
C 3.411186108 -4.824102310 7.334049535<br>
<br>
C 3.411186108 -9.648243017 7.334049391<br>
<br>
C 0.000003725 -9.648243017 7.334049391<br>
<br>
C 0.749125011 -3.569256080 7.334045909<br>
<br>
C 4.160307394 -3.569256080 7.334045909<br>
<br>
C 4.160307394 -8.393396787 7.334045766<br>
<br>
C 0.749125011 -8.393396787 7.334045766<br>
<br>
C 0.749125213 -6.078953378 7.334045041<br>
<br>
C 4.160307595 -6.078953378 7.334045041<br>
<br>
C 4.160307595 -1.254812671 7.334044897<br>
<br>
C 0.749125213 -1.254812671 7.334044897<br>
<br>
C 0.000001692 -7.236177427 7.236241635<br>
<br>
C 3.411184074 -7.236177427 7.236241635<br>
<br>
C 3.411184074 -2.412036720 7.236241491<br>
<br>
C 0.000001692 -2.412036720 7.236241491<br>
<br>
C 5.934930959 -2.412033925 6.176823928<br>
<br>
C 5.934930959 -7.236174950 6.176823928<br>
<br>
C 2.523748577 -2.412033925 6.176823928<br>
<br>
C 2.523748577 -7.236174950 6.176823928<br>
<br>
C 2.523747802 -4.824105923 6.079197162<br>
<br>
C 5.934930185 -4.824105923 6.079197162<br>
<br>
C 5.934930185 -9.648246630 6.079197018<br>
<br>
C 2.523747802 -9.648246630 6.079197018<br>
<br>
C 5.047618117 -3.569163968 6.079111368<br>
<br>
C 5.047618117 -8.393304993 6.079111368<br>
<br>
C 1.636435735 -3.569163968 6.079111368<br>
<br>
C 1.636435735 -8.393304993 6.079111368<br>
<br>
C 1.578949759 -6.158453452 2.850925273<br>
<br>
C 5.047618039 -6.079045029 6.079106926<br>
<br>
C 5.047618039 -1.254904322 6.079106782<br>
<br>
C 1.636435656 -1.254904322 6.079106782<br>
<br>
O 1.586172721 -6.196892686 1.221401826<br>
<br>
END_POSITIONS<br>
<br>
K_POINTS { gamma }<br>
<br>
CELL_PARAMETERS { Angstrom }<br>
<br>
6.8223650115 0.0000000000 0.0000000000<br>
<br>
0.0000000000 -9.6482814141 0.0000000000<br>
<br>
0.0000000000 0.0000000000 19.2965621309<br>
<br>
END_ENGINE_INPUT<br>
<br>
END<br>
<br>
<br>
I would appreciate if somebody can suggest possible reasons the error.<br>
Thank you in advance,<br>
Marco<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
</div>