I am having major problems with the neb.x package. I am running QE 5.1 with ifort version 13, mkl 11, and fftw 3.3.3 the program.
the program keep crashing with no errors except: forrtl: severe (24): end-of-file during read, unit 99, I have recompiled with several options, checked library dependence (ldd), checked the neb.x input documents and pw.x input document several times over. What am I doing wrong? I am at a lost. Thank you for the help Here is my input file BEGIN BEGIN_PATH_INPUT &PATH string_method = 'neb', restart_mode = 'from_scratch', nstep_path = 20, num_of_images = 3, opt_scheme = 'broyden', Cl_scheme = 'no-Cl', path_thr = 0.05D0, k_max = 0.3D0, k_min = 0.2D0 / END_PATH_INPUT BEGIN_ENGINE_INPUT &CONTROL title = 'MgB5C2NEBppxdir', pseudo_dir = './pot', outdir = './scratch' / &SYSTEM ibrav = 0, nat = 52, ntyp = 3, ecutwfc = 60.0, nosym = .TRUE., nspin = 1, occupations = 'fixed' / &ELECTRONS / &IONS / ATOMIC_SPECIES Mg 24.305 Mg.pbe-nsp-bpaw.UPF B 10.81 B.pbe-n-kjpaw_psl.0.1.UPF C 12.011 C.pbe-n-kjpaw_psl.0.1.UPF CELL_PARAMETERS (angstrom) 8.095122493 0.000000000 0.000000000 0.000000000 8.337962106 0.000000000 0.000000000 0.000000000 8.082758029 K_POINTS (automatic) 1 1 1 0 0 0 BEGIN_POSITIONS FIRST_IMAGE ATOMIC_POSITIONS (angstrom) Mg 0.845068 0.000000 8.000212 Mg 0.845045 4.168979 3.958845 Mg 4.075981 0.000000 3.183308 Mg 4.076002 4.168981 7.224648 B 2.052684 3.306708 1.970176 B 2.052683 5.031254 1.970176 B 2.052677 7.475689 6.011549 B 2.052677 0.862273 6.011549 B 2.064882 3.307219 6.040035 B 2.064882 5.030743 6.040035 B 2.064883 7.476201 1.998659 B 2.064883 0.861761 1.998659 B 5.986940 3.319466 2.135753 B 5.986940 5.018496 2.135753 B 5.986943 7.488448 6.177130 B 5.986943 0.849515 6.177130 B 5.990645 3.312435 6.116407 B 5.990645 5.025527 6.116407 B 5.990651 7.481419 2.075033 B 5.990651 0.856544 2.075033 B 2.064998 2.075661 3.178651 B 2.064997 6.262300 3.178651 B 2.065003 6.244645 7.220028 B 2.065002 2.093316 7.220029 B 5.979606 2.080750 3.388592 B 5.979606 6.257212 3.388592 B 5.979605 6.249736 7.429972 B 5.979605 2.088226 7.429971 B 0.801448 2.066789 1.997745 B 0.801448 6.271173 1.997745 B 0.801447 6.235767 6.039126 B 0.801447 2.102195 6.039125 B 4.770778 2.117023 2.095029 B 4.770778 6.220939 2.095030 B 4.770778 6.286010 6.136405 B 4.770777 2.051953 6.136405 B 2.073791 2.096030 0.791135 B 2.073792 6.241930 0.791134 B 2.073789 6.265014 4.832511 B 2.073790 2.072948 4.832511 B 7.191083 2.068415 2.117661 B 7.191083 6.269547 2.117661 B 7.191082 6.237391 6.159041 B 7.191082 2.100571 6.159041 C 3.181387 2.097881 1.983747 C 3.181387 6.240081 1.983747 C 3.181386 6.266864 6.025121 C 3.181386 2.071098 6.025122 C 5.975748 2.105092 0.986423 C 5.975748 6.232871 0.986423 C 5.975750 6.274077 5.027800 C 5.975750 2.063885 5.027800 LAST_IMAGE ATOMIC_POSITIONS (angstrom) Mg 0.878469 0.000000 7.872954 Mg 3.883882 4.168979 3.251711 Mg 3.877212 0.000000 3.338624 Mg 4.027418 4.168979 7.157646 B 1.995984 3.300850 1.987564 B 1.995984 5.037108 1.987564 B 2.138720 7.477817 6.009026 B 2.138720 0.860140 6.009026 B 2.097509 3.303321 5.978879 B 2.097509 5.034636 5.978879 B 2.001265 7.479189 1.948514 B 2.001265 0.858769 1.948514 B 5.926079 3.312514 2.174691 B 5.926079 5.025444 2.174691 B 6.036921 7.491533 6.226029 B 6.036921 0.846424 6.226029 B 6.039310 3.310549 6.185526 B 6.039310 5.027409 6.185526 B 5.939344 7.485109 2.176774 B 5.939344 0.852848 2.176774 B 2.044602 2.050590 3.165821 B 2.044602 6.287368 3.165821 B 2.109555 6.225126 7.203114 B 2.109554 2.112830 7.203114 B 5.997423 2.079640 3.453957 B 5.997423 6.258317 3.453957 B 6.010190 6.260912 7.472973 B 6.010190 2.077046 7.472973 B 0.771394 2.097669 2.022043 B 0.771394 6.240289 2.022043 B 0.864288 6.241228 6.018758 B 0.864288 2.096729 6.018758 B 4.723240 2.069400 2.083690 B 4.723240 6.268558 2.083690 B 4.819447 6.294239 6.178204 B 4.819447 2.043719 6.178204 B 2.060999 2.114117 0.769094 B 2.060999 6.223841 0.769094 B 2.117136 6.281547 4.818300 B 2.117136 2.056410 4.818300 B 7.156850 2.091383 2.151134 B 7.156850 6.246575 2.151134 B 7.249700 6.247041 6.188377 B 7.249700 2.090917 6.188376 C 3.148455 2.068442 1.944497 C 3.148455 6.269516 1.944498 C 3.242578 6.268828 6.036011 C 3.242578 2.069129 6.036011 C 5.962867 2.084445 1.034024 C 5.962866 6.253513 1.034024 C 6.020674 6.266679 5.079765 C 6.020674 2.071278 5.079765 END_ENGINE_INPUT END Thanks for the Help ---------------------------------------------------------------------------------------------------------------- Joshua D. Davis Department of Chemistry Michigan State University -----------------------------------------------------------------------------------------------------------------
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