<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">Hi All,</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> I am trying to run a hybrid functional calculation on a 96 atom system using PBE0. I successfully used a PBE functional using the test machines file below that is a hybrid k-point/MPI parallel job. While I posted a day ago about a failure due to missing ibz fbz files when I attempted to use the web interface, this time, I strictly used the terminal. The output is shown below. There were no problems with the fbz/ibz file generation, however, the run still terminated with an error. The error was that case.vectorhf_old was not found. I am not sure where this file show have been generated or why it was not. I expect this calculation to take some time to run and am planning on using 96-cores for the real PBE0 calculation, but at the moment, I am in troubleshooting mode. Does anyone have any idea of what might have gone wrong. I used a shifted 2x2x2 MP grid and 770 bands as I have 1536 electrons.</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">Thanks,</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""><span class="Apple-tab-span" style="white-space:pre"> </span> Paul Fons</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">(.machines file)</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""><div style="margin: 0px;" class="">lapw0:localhost:24</div><div style="margin: 0px;" class="">1:localhost:2</div><div style="margin: 0px;" class="">1:localhost:2</div><div style="margin: 0px;" class="">1:localhost:2</div><div style="margin: 0px;" class="">1:localhost:2</div><div style="margin: 0px;" class="">1:localhost:2</div><div style="margin: 0px;" class="">1:localhost:2</div><div style="margin: 0px;" class="">1:localhost:2</div><div style="margin: 0px;" class="">1:localhost:2</div><div style="margin: 0px;" class="">1:localhost:2</div><div style="margin: 0px;" class="">1:localhost:2</div><div style="margin: 0px;" class="">1:localhost:2</div><div style="margin: 0px;" class="">1:localhost:2</div><div style="margin: 0px;" class="">#1:draco-ib:12</div><div style="margin: 0px;" class="">granularity:1</div><div style="margin: 0px;" class="">extrafine:1</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">TERMINAL OUTPUT</div></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""><a href="mailto:matstud@gemini.a04.aist.go.jp" class="">matstud@gemini.a04.aist.go.jp</a>:/usr/local/share/wien2k/Fons/aCGT>init_hf_lapw</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:GAP : -99999. Ry = -9999. eV ( metallic )</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> Bandranges (emin - emax) and occupancy:</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00759: 759 0.353028 0.368374 2.00000000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00760: 760 0.354099 0.369025 2.00000000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00761: 761 0.357944 0.370696 2.00000000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00762: 762 0.360732 0.374369 2.00000000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00763: 763 0.362890 0.377049 2.00000000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00764: 764 0.366857 0.378864 2.00000000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00765: 765 0.370671 0.382529 2.00000000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00766: 766 0.374310 0.386296 2.00000000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00767: 767 0.379037 0.388138 2.00000000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00768: 768 0.383069 0.392822 1.61356106</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00769: 769 0.387515 0.396096 0.38643894</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00770: 770 0.392627 0.399987 0.00000000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00771: 771 0.396049 0.406404 0.00000000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00772: 772 0.399687 0.414211 0.00000000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00773: 773 0.410564 0.422211 0.00000000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:BAN00774: 774 0.419101 0.430560 0.00000000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> Energy to separate low and high energystates: -0.09012</div><div style="margin: 0px; font-size: 10px; font-family: Monaco; min-height: 14px;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco; min-height: 14px;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:NOE : NUMBER OF ELECTRONS =1536.000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco; min-height: 14px;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">:FER : F E R M I - ENERGY(TETRAH.M.)= 0.3906577224</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">You must set NBAND to at least NB_occ + 1 and you have 1536.00 electrons</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">edit aCGT.inhf … (SET NUMBER OF BANDS TO 770)</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">PS: For very accurate calc. and large NBAND you may have to increase EMAX in aCGT.in1 by hand</div><div style="margin: 0px; font-size: 10px; font-family: Monaco; min-height: 14px;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">Prepare k-mesh for HF. Use identical mesh and shift for IBZ and FBZ</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ? </div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">n</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> This script runs x kgen twice and generates equivalent meshes in the</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> IBZ and FBZ.</div><div style="margin: 0px; font-size: 10px; font-family: Monaco; min-height: 14px;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco; min-height: 14px;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco; min-height: 14px;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">KGEN ENDS</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">KGEN ENDS</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">How many k-points in full BZ?</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">If you type 0 you can give 3 numbers for nx,ny,nz</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">0</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">How many in x?</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">How many in y?</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">How many in z?</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">Do you want to shift? (yes=1, no=0)</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">1</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> 1 symmetry operations without inversion</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> inversion added (non-spinpolarized non-so calculation)</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> length of reciprocal lattice vectors: 0.246 0.245 0.247 0.000 0.000 0.000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> Specify 3 mesh-divisions (n1,n2,n3):</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> 4 k-points generated, ndiv= 2 2 2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">KGEN ENDS</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">0.002u 0.008s 0:00.07 0.0%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 24+128io 0pf+0w</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> 1 symmetry operations without inversion</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> length of reciprocal lattice vectors: 0.246 0.245 0.247 0.000 0.000 0.000</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> Specify 3 mesh-divisions (n1,n2,n3):</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> 8 k-points generated, ndiv= 2 2 2</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">KGEN ENDS</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">0.000u 0.008s 0:00.39 0.0%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 72+40io 0pf+0w</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">aCGT.in0_grr and aCGT.inhf and hf-kmesh prepared</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">Now do the hybrid calculation: run_lapw -hf ... </div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""><a href="mailto:matstud@gemini.a04.aist.go.jp" class="">matstud@gemini.a04.aist.go.jp</a>:/usr/local/share/wien2k/Fons/aCGT>run_lapw -hf -p</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW0 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW0 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">mv: cannot stat `aCGT.vector': No such file or directory</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class=""> LAPW1 END</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">mv: cannot stat `aCGT.vectorhf_old': No such file or directory</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">forrtl: severe (24): end-of-file during read, unit 1001, file /usr/local/share/wien2k/Fons/aCGT/031</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">Image PC Routine Line Source </div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">lapw2c 0000000000648027 Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">lapw2c 0000000000669FF3 Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">lapw2c 0000000000482FEE outp_ 180 outp.f</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">lapw2c 00000000004701EC l2main_ 2125 l2main_tmp_.F</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">lapw2c 000000000047CEA5 MAIN__ 607 lapw2_tmp_.F</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">lapw2c 000000000040407E Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">libc.so.6 000000343F61ED5D Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">lapw2c 0000000000403F89 Unknown Unknown Unknown</div><div style="margin: 0px; font-size: 10px; font-family: Monaco; min-height: 14px;" class=""><br class=""></div><div style="margin: 0px; font-size: 10px; font-family: Monaco;" class="">> stop error</div></body></html>