Hi you are missing a key line END_POSITION which should be before these lines END_ENGINE_INPUT END
On Fri, Dec 19, 2014 at 3:38 AM, Joshua Davis <[email protected]> wrote: > > 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 > > > ----------------------------------------------------------------------------------------------------------------- > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Best Regards Muhammad Adnan Saqlain
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