<div dir="ltr">Hi<div>you are missing a key line</div><div>END_POSITION </div><div>which should be before these lines </div><div><div style="color:rgb(0,0,0);font-size:13.3333339691162px">END_ENGINE_INPUT</div><div style="color:rgb(0,0,0);font-size:13.3333339691162px">END</div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Dec 19, 2014 at 3:38 AM, Joshua Davis <span dir="ltr"><<a href="mailto:davis101@chemistry.msu.edu" target="_blank">davis101@chemistry.msu.edu</a>></span> wrote:<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">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.<div><br></div><div>the program keep crashing with no errors except:</div><div>forrtl: severe (24): end-of-file during read, unit 99,</div><div><br></div><div>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.</div><div>Thank you for the help</div><div><br></div><div>Here is my input file</div><div><div>BEGIN</div><div>BEGIN_PATH_INPUT</div><div>&PATH</div><div> string_method = 'neb',</div><div> restart_mode = 'from_scratch',</div><div> nstep_path = 20,</div><div> num_of_images = 3,</div><div> opt_scheme = 'broyden',</div><div> Cl_scheme = 'no-Cl',</div><div> path_thr = 0.05D0,</div><div> k_max = 0.3D0,</div><div> k_min = 0.2D0</div><div>/</div><div>END_PATH_INPUT</div><div>BEGIN_ENGINE_INPUT</div><div>&CONTROL</div><div> title = 'MgB5C2NEBppxdir',</div><div> pseudo_dir = './pot',</div><div> outdir = './scratch'</div><div>/</div><div><br></div><div>&SYSTEM</div><div> ibrav = 0,</div><div> nat = 52,</div><div> ntyp = 3,</div><div> ecutwfc = 60.0,</div><div> nosym = .TRUE.,</div><div> nspin = 1,</div><div> occupations = 'fixed'</div><div>/</div><div><br></div><div>&ELECTRONS</div><div>/</div><div><br></div><div>&IONS</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div> Mg 24.305 Mg.pbe-nsp-bpaw.UPF</div><div> B 10.81 B.pbe-n-kjpaw_psl.0.1.UPF</div><div> C 12.011 C.pbe-n-kjpaw_psl.0.1.UPF</div><div><br></div><div>CELL_PARAMETERS (angstrom)</div><div> 8.095122493 0.000000000 0.000000000</div><div> 0.000000000 8.337962106 0.000000000</div><div> 0.000000000 0.000000000 8.082758029</div><div><br></div><div>K_POINTS (automatic)</div><div> 1 1 1 0 0 0</div><div><br></div><div>BEGIN_POSITIONS</div><div>FIRST_IMAGE</div><div>ATOMIC_POSITIONS (angstrom)</div><div>Mg 0.845068 0.000000 8.000212</div><div>Mg 0.845045 4.168979 3.958845</div><div>Mg 4.075981 0.000000 3.183308</div></div><div><div>Mg 4.076002 4.168981 7.224648</div><div> B 2.052684 3.306708 1.970176</div><div> B 2.052683 5.031254 1.970176</div><div> B 2.052677 7.475689 6.011549</div><div> B 2.052677 0.862273 6.011549</div><div> B 2.064882 3.307219 6.040035</div><div> B 2.064882 5.030743 6.040035</div><div> B 2.064883 7.476201 1.998659</div><div> B 2.064883 0.861761 1.998659</div><div> B 5.986940 3.319466 2.135753</div><div> B 5.986940 5.018496 2.135753</div><div> B 5.986943 7.488448 6.177130</div><div> B 5.986943 0.849515 6.177130</div><div> B 5.990645 3.312435 6.116407</div><div> B 5.990645 5.025527 6.116407</div><div> B 5.990651 7.481419 2.075033</div><div> B 5.990651 0.856544 2.075033</div><div> B 2.064998 2.075661 3.178651</div><div> B 2.064997 6.262300 3.178651</div><div> B 2.065003 6.244645 7.220028</div><div> B 2.065002 2.093316 7.220029</div><div> B 5.979606 2.080750 3.388592</div><div> B 5.979606 6.257212 3.388592</div><div> B 5.979605 6.249736 7.429972</div><div> B 5.979605 2.088226 7.429971</div><div> B 0.801448 2.066789 1.997745</div><div> B 0.801448 6.271173 1.997745</div><div> B 0.801447 6.235767 6.039126</div><div> B 0.801447 2.102195 6.039125</div><div> B 4.770778 2.117023 2.095029</div><div> B 4.770778 6.220939 2.095030</div><div> B 4.770778 6.286010 6.136405</div><div> B 4.770777 2.051953 6.136405</div><div> B 2.073791 2.096030 0.791135</div><div> B 2.073792 6.241930 0.791134</div><div> B 2.073789 6.265014 4.832511</div><div> B 2.073790 2.072948 4.832511</div><div> B 7.191083 2.068415 2.117661</div><div> B 7.191083 6.269547 2.117661</div><div> B 7.191082 6.237391 6.159041</div><div> B 7.191082 2.100571 6.159041</div><div> C 3.181387 2.097881 1.983747</div><div> C 3.181387 6.240081 1.983747</div><div> C 3.181386 6.266864 6.025121</div><div> C 3.181386 2.071098 6.025122</div><div> C 5.975748 2.105092 0.986423</div><div> C 5.975748 6.232871 0.986423</div><div> C 5.975750 6.274077 5.027800</div><div> C 5.975750 2.063885 5.027800</div><div>LAST_IMAGE</div><div>ATOMIC_POSITIONS (angstrom)</div><div>Mg 0.878469 0.000000 7.872954</div><div>Mg 3.883882 4.168979 3.251711</div><div>Mg 3.877212 0.000000 3.338624</div></div><div><div>Mg 4.027418 4.168979 7.157646</div><div> B 1.995984 3.300850 1.987564</div><div> B 1.995984 5.037108 1.987564</div><div> B 2.138720 7.477817 6.009026</div><div> B 2.138720 0.860140 6.009026</div><div> B 2.097509 3.303321 5.978879</div><div> B 2.097509 5.034636 5.978879</div><div> B 2.001265 7.479189 1.948514</div><div> B 2.001265 0.858769 1.948514</div><div> B 5.926079 3.312514 2.174691</div><div> B 5.926079 5.025444 2.174691</div><div> B 6.036921 7.491533 6.226029</div><div> B 6.036921 0.846424 6.226029</div><div> B 6.039310 3.310549 6.185526</div><div> B 6.039310 5.027409 6.185526</div><div> B 5.939344 7.485109 2.176774</div><div> B 5.939344 0.852848 2.176774</div><div> B 2.044602 2.050590 3.165821</div><div> B 2.044602 6.287368 3.165821</div><div> B 2.109555 6.225126 7.203114</div><div> B 2.109554 2.112830 7.203114</div><div> B 5.997423 2.079640 3.453957</div><div> B 5.997423 6.258317 3.453957</div><div> B 6.010190 6.260912 7.472973</div><div> B 6.010190 2.077046 7.472973</div><div> B 0.771394 2.097669 2.022043</div><div> B 0.771394 6.240289 2.022043</div><div> B 0.864288 6.241228 6.018758</div><div> B 0.864288 2.096729 6.018758</div><div> B 4.723240 2.069400 2.083690</div><div> B 4.723240 6.268558 2.083690</div><div> B 4.819447 6.294239 6.178204</div><div> B 4.819447 2.043719 6.178204</div><div> B 2.060999 2.114117 0.769094</div><div> B 2.060999 6.223841 0.769094</div><div> B 2.117136 6.281547 4.818300</div><div> B 2.117136 2.056410 4.818300</div><div> B 7.156850 2.091383 2.151134</div><div> B 7.156850 6.246575 2.151134</div><div> B 7.249700 6.247041 6.188377</div><div> B 7.249700 2.090917 6.188376</div><div> C 3.148455 2.068442 1.944497</div><div> C 3.148455 6.269516 1.944498</div><div> C 3.242578 6.268828 6.036011</div><div> C 3.242578 2.069129 6.036011</div><div> C 5.962867 2.084445 1.034024</div><div> C 5.962866 6.253513 1.034024</div><div> C 6.020674 6.266679 5.079765</div><div> C 6.020674 2.071278 5.079765</div><div>END_ENGINE_INPUT</div><div>END</div></div><div><br></div><div><br></div><div>Thanks for the Help</div><div><div><div><div dir="ltr"><div style="margin-bottom:0px;margin-left:0px;padding-bottom:5px"><div style="overflow:hidden"><div dir="ltr"><font face="arial, helvetica, sans-serif">----------------------------------------------------------------------------------------------------------------</font></div><div dir="ltr"><font face="arial, helvetica, sans-serif">Joshua D. Davis</font></div><div dir="ltr"><br></div><div dir="ltr"><div><span style="background-color:transparent"><font face="arial, helvetica, sans-serif">Department of Chemistry</font></span></div><div><span style="background-color:transparent"><font face="arial, helvetica, sans-serif">Michigan State University</font></span></div><div><span style="background-color:transparent"><p style="margin:0in 0in 0pt"><span style="font-family:arial,helvetica,sans-serif;background-color:transparent">-----------------------------------------------------------------------------------------------------------------</span><br></p></span></div></div></div></div><div style="font-size:13px"></div></div></div></div>
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