[0] MPI startup(): Intel(R) MPI Library, Version 2021.10 Build 20230619 (id: c2e19c2f3e) [0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved. [0] MPI startup(): library kind: release [0] MPI startup(): libfabric version: 1.18.0-impi [0] MPI startup(): libfabric provider: mlx [0] MPI startup(): Load tuning file: "/readonly/dodrio/apps/RHEL8/zen3-ib/software/impi/2021.10.0-intel-compilers-2023.2.1/mpi/2021.10.0/etc/tuning_generic_shm-ofi_mlx_hcoll.dat" [0] MPI startup(): Rank Pid Node name Pin cpu [0] MPI startup(): 0 2358959 node5562.dodrio.os {64} [0] MPI startup(): 1 2358960 node5562.dodrio.os {65} [0] MPI startup(): 2 2358961 node5562.dodrio.os {66} [0] MPI startup(): 3 2358962 node5562.dodrio.os {67} [0] MPI startup(): 4 2358963 node5562.dodrio.os {68} [0] MPI startup(): 5 2358964 node5562.dodrio.os {69} [0] MPI startup(): 6 2358965 node5562.dodrio.os {70} [0] MPI startup(): 7 2358966 node5562.dodrio.os {71} [0] MPI startup(): 8 2358967 node5562.dodrio.os {72} [0] MPI startup(): 9 2358968 node5562.dodrio.os {73} [0] MPI startup(): 10 2358969 node5562.dodrio.os {74} [0] MPI startup(): 11 2358970 node5562.dodrio.os {75} [0] MPI startup(): 12 2358971 node5562.dodrio.os {76} [0] MPI startup(): 13 2358972 node5562.dodrio.os {77} [0] MPI startup(): 14 2358973 node5562.dodrio.os {78} [0] MPI startup(): 15 2358974 node5562.dodrio.os {79} [0] MPI startup(): 16 2358975 node5562.dodrio.os {80} [0] MPI startup(): 17 2358976 node5562.dodrio.os {81} [0] MPI startup(): 18 2358977 node5562.dodrio.os {82} [0] MPI startup(): 19 2358978 node5562.dodrio.os {83} [0] MPI startup(): 20 2358979 node5562.dodrio.os {84} [0] MPI startup(): 21 2358980 node5562.dodrio.os {85} [0] MPI startup(): 22 2358981 node5562.dodrio.os {86} [0] MPI startup(): 23 2358983 node5562.dodrio.os {87} [0] MPI startup(): 24 2358987 node5562.dodrio.os {88} [0] MPI startup(): 25 2358989 node5562.dodrio.os {89} [0] MPI startup(): 26 2358990 node5562.dodrio.os {90} [0] MPI startup(): 27 2358991 node5562.dodrio.os {91} [0] MPI startup(): 28 2358992 node5562.dodrio.os {92} [0] MPI startup(): 29 2358993 node5562.dodrio.os {93} [0] MPI startup(): 30 2358994 node5562.dodrio.os {94} [0] MPI startup(): 31 2358995 node5562.dodrio.os {95} [0] MPI startup(): 32 2358996 node5562.dodrio.os {96} [0] MPI startup(): 33 2358997 node5562.dodrio.os {97} [0] MPI startup(): 34 2358998 node5562.dodrio.os {98} [0] MPI startup(): 35 2358999 node5562.dodrio.os {99} [0] MPI startup(): 36 2359000 node5562.dodrio.os {100} [0] MPI startup(): 37 2359003 node5562.dodrio.os {101} [0] MPI startup(): 38 2359005 node5562.dodrio.os {102} [0] MPI startup(): 39 2359009 node5562.dodrio.os {103} [0] MPI startup(): 40 2359010 node5562.dodrio.os {104} [0] MPI startup(): 41 2359011 node5562.dodrio.os {105} [0] MPI startup(): 42 2359014 node5562.dodrio.os {106} [0] MPI startup(): 43 2359017 node5562.dodrio.os {107} [0] MPI startup(): 44 2359018 node5562.dodrio.os {108} [0] MPI startup(): 45 2359021 node5562.dodrio.os {109} [0] MPI startup(): 46 2359022 node5562.dodrio.os {110} [0] MPI startup(): 47 2359023 node5562.dodrio.os {111} [0] MPI startup(): 48 2359024 node5562.dodrio.os {112} [0] MPI startup(): 49 2359025 node5562.dodrio.os {113} [0] MPI startup(): 50 2359026 node5562.dodrio.os {114} [0] MPI startup(): 51 2359027 node5562.dodrio.os {115} [0] MPI startup(): 52 2359028 node5562.dodrio.os {116} [0] MPI startup(): 53 2359029 node5562.dodrio.os {117} [0] MPI startup(): 54 2359030 node5562.dodrio.os {118} [0] MPI startup(): 55 2359031 node5562.dodrio.os {119} [0] MPI startup(): 56 2359032 node5562.dodrio.os {120} [0] MPI startup(): 57 2359033 node5562.dodrio.os {121} [0] MPI startup(): 58 2359034 node5562.dodrio.os {122} [0] MPI startup(): 59 2359035 node5562.dodrio.os {123} [0] MPI startup(): 60 2359036 node5562.dodrio.os {124} [0] MPI startup(): 61 2359037 node5562.dodrio.os {125} [0] MPI startup(): 62 2359038 node5562.dodrio.os {126} [0] MPI startup(): 63 2359039 node5562.dodrio.os {127} [0] MPI startup(): I_MPI_ROOT=/readonly/dodrio/apps/RHEL8/zen3-ib/software/impi/2021.10.0-intel-compilers-2023.2.1/mpi/2021.10.0 [0] MPI startup(): I_MPI_BIND_WIN_ALLOCATE=localalloc [0] MPI startup(): I_MPI_HYDRA_TOPOLIB=hwloc [0] MPI startup(): I_MPI_TMPDIR=/tmp [0] MPI startup(): I_MPI_RETURN_WIN_MEM_NUMA=4 [0] MPI startup(): I_MPI_ADJUST_BCAST=3 [0] MPI startup(): I_MPI_INTERNAL_MEM_POLICY=default [0] MPI startup(): I_MPI_DEBUG=5 64 PROCESSORS WORKING ******************************************************************************* * * * CRYSTAL23 * * public : 1.0.1 - October 2022 * * HTTP://WWW.CRYSTAL.UNITO.IT * * * * MAIN AUTHORS * * * * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), * * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), * * K. DOLL(5), N.M. HARRISON(6), I.J. BUSH(7), Ph. D'ARCO(8), * * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11) * * M. RE'RAT(14), S. CASASSA(1,11), B.G. SEARLE(2), J.K. DESMARAIS(1) * * * * CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY * * * * M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11), * * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), * * B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16) * * G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11) * * M.T. RUGGIERO(18), L.E. DAGA(1), L. DONA'(1), A. COSSARD(1) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * (2) SCIENTIFIC COMPUTING DEPARTMENT - STFC DARESBURY (UK) * * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) * * (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY) * * (6) IMPERIAL COLLEGE - LONDON (UK) * * (7) SCIENTIFIC COMPUTING DEPARTMENT - STFC RAL (UK) * * (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) * *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) * *(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY) * *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) * *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) * *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) * *(17) UNIVERSITY COLLEGE LONDON - LONDON (UK) * *(18) UNIVERSITY OF VERMONT - BURLINGTON (USA) * * * ******************************************************************************* EEEEEEEEEE STARTING DATE 08 04 2025 TIME 11:45:51.0 INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION ******************************************************************************* ZIF-8_test CRYSTAL - PROPERTIES - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(HSE06 SR/GGA)[PERDEW-BURKE-ERNZERHOF] RANGE-SEPARATED HYBRID FUNCTIONAL OMEGA (SHORT-RANGE)[LONG-RANGE]:( 0.1100)[ 0.0000] HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 25.0000 DIRECT LATTICE VECTOR COMPONENTS (ANGSTROM) 16.24372 -0.01398 0.03191 -0.01492 19.70588 0.06611 0.03686 0.06620 19.87376 LATTICE PARAMETERS (ANGSTROM AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 16.24376 19.70600 19.87391 89.6170 89.7813 90.0923 6361.43035 ******************************************************************************* N. OF ATOMS PER CELL 278 COULOMB OVERLAP TOL (T1) 10** -7 NUMBER OF SHELLS 1920 COULOMB PENETRATION TOL (T2) 10** -7 NUMBER OF AO 4156 EXCHANGE OVERLAP TOL (T3) 10** -7 N. OF ELECTRONS PER CELL 1618 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -7 CORE ELECTRONS PER CELL 612 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -14 N. OF SYMMETRY OPERATORS 1 POLE ORDER IN MONO ZONE 4 ******************************************************************************* ATOM N.AT. SHELL X(A) Y(A) Z(A) EXAD N.ELECT. ******************************************************************************* 1 30 ZN 14 3.002 12.485 3.092 2.614E+00 28.856 2 30 ZN 14 13.218 7.335 16.817 2.614E+00 28.855 3 30 ZN 14 3.048 7.209 16.913 2.614E+00 28.855 4 30 ZN 14 13.168 12.490 3.135 2.614E+00 28.855 5 30 ZN 14 11.149 6.837 2.604 2.614E+00 28.858 6 30 ZN 14 5.092 12.866 17.312 2.614E+00 28.858 7 30 ZN 14 11.150 12.963 17.369 2.614E+00 28.859 8 30 ZN 14 5.071 6.840 2.694 2.614E+00 28.857 9 30 ZN 14 5.075 17.068 13.018 2.614E+00 28.859 10 30 ZN 14 11.196 2.659 6.916 2.614E+00 28.857 11 30 ZN 14 5.118 2.630 6.975 2.614E+00 28.857 12 30 ZN 14 11.153 17.134 13.052 2.614E+00 28.860 13 30 ZN 14 13.201 3.093 12.575 2.614E+00 28.856 14 30 ZN 14 3.021 16.689 7.373 2.614E+00 28.856 15 30 ZN 14 13.185 16.690 7.416 2.614E+00 28.857 16 30 ZN 14 3.038 3.022 12.616 2.614E+00 28.855 17 1 H 4 1.877 14.764 5.065 5.000E-01 0.949 18 1 H 4 14.348 5.059 14.848 5.000E-01 0.948 19 1 H 4 1.899 4.972 14.905 5.000E-01 0.950 20 1 H 4 14.315 14.744 5.119 5.000E-01 0.949 21 1 H 4 10.038 4.928 4.945 5.000E-01 0.949 22 1 H 4 6.214 14.748 14.944 5.000E-01 0.949 23 1 H 4 10.064 14.747 14.918 5.000E-01 0.950 24 1 H 4 6.228 4.932 5.014 5.000E-01 0.950 25 1 H 4 5.665 12.915 4.913 5.000E-01 0.941 26 1 H 4 10.558 6.904 14.984 5.000E-01 0.943 27 1 H 4 5.728 6.727 15.130 5.000E-01 0.941 28 1 H 4 10.512 12.928 4.969 5.000E-01 0.941 29 1 H 4 13.782 4.961 3.004 5.000E-01 0.941 30 1 H 4 2.477 14.741 16.900 5.000E-01 0.940 31 1 H 4 13.631 15.049 17.149 5.000E-01 0.941 32 1 H 4 2.446 4.974 3.148 5.000E-01 0.940 33 1 H 4 2.463 16.676 14.907 5.000E-01 0.939 34 1 H 4 13.814 3.052 5.021 5.000E-01 0.940 35 1 H 4 2.466 3.029 5.132 5.000E-01 0.940 36 1 H 4 13.647 16.960 15.133 5.000E-01 0.940 37 1 H 4 10.548 4.935 13.025 5.000E-01 0.940 38 1 H 4 5.672 14.855 6.902 5.000E-01 0.941 39 1 H 4 10.519 14.874 6.951 5.000E-01 0.940 40 1 H 4 5.720 4.800 13.128 5.000E-01 0.940 41 1 H 4 3.351 11.723 -0.057 5.000E-01 0.949 42 1 H 4 12.875 8.043 19.985 5.000E-01 0.948 43 1 H 4 3.389 7.973 20.065 5.000E-01 0.948 44 1 H 4 12.812 11.783 -0.023 5.000E-01 0.948 45 1 H 4 11.462 10.026 1.976 5.000E-01 0.949 46 1 H 4 4.743 9.700 18.041 5.000E-01 0.949 47 1 H 4 11.363 9.737 17.789 5.000E-01 0.938 48 1 H 4 4.733 10.012 1.994 5.000E-01 0.948 49 1 H 4 4.755 17.763 9.850 5.000E-01 0.948 50 1 H 4 11.505 1.984 10.083 5.000E-01 0.947 51 1 H 4 4.763 1.916 10.141 5.000E-01 0.948 52 1 H 4 11.569 17.874 9.925 5.000E-01 0.950 53 1 H 4 12.890 -0.076 11.877 5.000E-01 0.948 54 1 H 4 3.372 19.847 8.120 5.000E-01 0.948 55 1 H 4 12.891 19.874 8.101 5.000E-01 0.948 56 1 H 4 3.388 -0.135 11.855 5.000E-01 0.948 57 1 H 4 5.321 14.582 2.335 5.000E-01 0.939 58 1 H 4 10.843 5.284 17.528 5.000E-01 0.940 59 1 H 4 5.360 5.112 17.675 5.000E-01 0.940 60 1 H 4 10.837 14.593 2.421 5.000E-01 0.939 61 1 H 4 13.514 7.514 4.669 5.000E-01 0.940 62 1 H 4 2.771 12.138 15.221 5.000E-01 0.937 63 1 H 4 13.802 12.401 15.612 5.000E-01 0.909 64 1 H 4 2.701 7.543 4.741 5.000E-01 0.940 65 1 H 4 2.707 15.016 12.307 5.000E-01 0.938 66 1 H 4 13.562 4.727 7.630 5.000E-01 0.940 67 1 H 4 2.789 4.719 7.688 5.000E-01 0.939 68 1 H 4 13.391 14.909 12.316 5.000E-01 0.914 69 1 H 4 10.824 2.370 14.621 5.000E-01 0.941 70 1 H 4 5.380 17.420 5.317 5.000E-01 0.940 71 1 H 4 10.835 17.420 5.356 5.000E-01 0.941 72 1 H 4 5.330 2.261 14.731 5.000E-01 0.940 73 1 H 4 1.362 15.068 2.258 5.000E-01 0.937 74 1 H 4 14.775 4.717 17.641 5.000E-01 0.936 75 1 H 4 1.308 4.647 17.684 5.000E-01 0.937 76 1 H 4 14.826 15.067 2.298 5.000E-01 0.937 77 1 H 4 9.543 7.765 5.169 5.000E-01 0.935 78 1 H 4 6.767 11.823 14.821 5.000E-01 0.935 79 1 H 4 9.545 11.838 14.845 5.000E-01 0.938 80 1 H 4 6.763 7.772 5.218 5.000E-01 0.936 81 1 H 4 6.759 14.559 12.031 5.000E-01 0.936 82 1 H 4 9.539 5.223 7.793 5.000E-01 0.936 83 1 H 4 6.760 5.203 7.832 5.000E-01 0.936 84 1 H 4 9.540 14.599 12.039 5.000E-01 0.936 85 1 H 4 14.807 2.204 15.159 5.000E-01 0.937 86 1 H 4 1.370 17.610 4.826 5.000E-01 0.937 87 1 H 4 14.833 17.600 4.862 5.000E-01 0.937 88 1 H 4 1.343 2.166 15.160 5.000E-01 0.937 89 1 H 4 -0.043 11.208 3.210 5.000E-01 0.952 90 1 H 4 0.065 8.571 16.777 5.000E-01 0.955 91 1 H 4 8.084 6.683 1.364 5.000E-01 0.953 92 1 H 4 8.114 13.104 18.605 5.000E-01 0.952 93 1 H 4 8.092 18.375 13.230 5.000E-01 0.954 94 1 H 4 8.163 1.359 6.816 5.000E-01 0.952 95 1 H 4 0.018 3.212 11.295 5.000E-01 0.952 96 1 H 4 -0.018 16.525 8.658 5.000E-01 0.950 97 1 H 4 1.773 10.153 4.991 5.000E-01 0.945 98 1 H 4 14.698 9.797 15.211 5.000E-01 0.934 99 1 H 4 1.872 9.519 14.960 5.000E-01 0.944 100 1 H 4 14.396 10.131 4.999 5.000E-01 0.945 101 1 H 4 9.965 4.999 20.152 5.000E-01 0.945 102 1 H 4 6.226 14.796 -0.287 5.000E-01 0.946 103 1 H 4 9.921 14.846 -0.194 5.000E-01 0.945 104 1 H 4 6.283 4.918 20.293 5.000E-01 0.945 105 1 H 4 6.244 -0.357 14.946 5.000E-01 0.946 106 1 H 4 9.952 20.044 5.085 5.000E-01 0.946 107 1 H 4 6.317 20.031 5.110 5.000E-01 0.946 108 1 H 4 9.933 -0.252 14.875 5.000E-01 0.945 109 1 H 4 14.445 4.999 10.254 5.000E-01 0.945 110 1 H 4 1.794 14.767 9.693 5.000E-01 0.944 111 1 H 4 14.270 14.645 9.701 5.000E-01 0.940 112 1 H 4 1.866 4.973 10.301 5.000E-01 0.945 113 6 C 8 2.912 14.525 5.295 5.792E-01 5.634 114 6 C 8 13.313 5.294 14.618 5.792E-01 5.634 115 6 C 8 2.943 5.188 14.694 5.792E-01 5.635 116 6 C 8 13.279 14.514 5.349 5.792E-01 5.635 117 6 C 8 11.064 4.676 4.690 5.792E-01 5.634 118 6 C 8 5.193 15.010 15.207 5.792E-01 5.636 119 6 C 8 11.044 15.084 15.246 5.792E-01 5.639 120 6 C 8 5.199 4.678 4.776 5.792E-01 5.635 121 6 C 8 4.882 13.595 5.235 5.792E-01 5.964 122 6 C 8 11.342 6.221 14.670 5.792E-01 5.963 123 6 C 8 4.934 6.068 14.792 5.792E-01 5.965 124 6 C 8 11.301 13.602 5.289 5.792E-01 5.964 125 6 C 8 13.012 4.676 3.714 5.792E-01 5.963 126 6 C 8 3.248 15.025 16.192 5.792E-01 5.965 127 6 C 8 12.899 15.262 16.377 5.792E-01 5.965 128 6 C 8 3.232 4.682 3.838 5.792E-01 5.965 129 6 C 8 3.241 15.981 15.207 5.792E-01 5.964 130 6 C 8 13.028 3.733 4.711 5.792E-01 5.965 131 6 C 8 3.242 3.721 4.818 5.792E-01 5.965 132 6 C 8 12.905 16.209 15.383 5.792E-01 5.955 133 6 C 8 11.336 5.248 13.702 5.792E-01 5.963 134 6 C 8 4.886 14.554 6.218 5.792E-01 5.964 135 6 C 8 11.304 14.563 6.269 5.792E-01 5.965 136 6 C 8 4.930 5.117 13.802 5.792E-01 5.963 137 6 C 8 4.020 12.524 0.244 5.792E-01 5.678 138 6 C 8 12.194 7.260 19.667 5.792E-01 5.673 139 6 C 8 4.061 7.174 19.764 5.792E-01 5.676 140 6 C 8 12.141 12.577 0.292 5.792E-01 5.677 141 6 C 8 12.151 9.692 2.746 5.792E-01 5.677 142 6 C 8 4.073 10.014 17.245 5.792E-01 5.677 143 6 C 8 12.151 10.112 17.142 5.792E-01 5.678 144 6 C 8 4.044 9.689 2.769 5.792E-01 5.679 145 6 C 8 4.064 16.988 10.169 5.792E-01 5.679 146 6 C 8 12.195 2.761 9.766 5.792E-01 5.678 147 6 C 8 4.090 2.707 9.823 5.792E-01 5.678 148 6 C 8 12.196 17.040 10.227 5.792E-01 5.676 149 6 C 8 12.196 0.239 12.650 5.792E-01 5.676 150 6 C 8 4.055 19.535 7.335 5.792E-01 5.678 151 6 C 8 12.201 19.556 7.324 5.792E-01 5.676 152 6 C 8 4.051 0.168 12.661 5.792E-01 5.676 153 6 C 8 5.053 14.018 1.447 5.792E-01 5.925 154 6 C 8 11.128 5.817 18.430 5.792E-01 5.925 155 6 C 8 5.095 5.679 18.562 5.792E-01 5.926 156 6 C 8 11.104 14.045 1.523 5.792E-01 5.924 157 6 C 8 13.227 8.426 4.156 5.792E-01 5.925 158 6 C 8 3.039 11.241 15.771 5.792E-01 5.925 159 6 C 8 13.421 11.457 15.992 5.792E-01 5.967 160 6 C 8 2.977 8.445 4.205 5.792E-01 5.924 161 6 C 8 2.990 15.552 11.407 5.792E-01 5.925 162 6 C 8 13.273 4.195 8.531 5.792E-01 5.925 163 6 C 8 3.055 4.172 8.588 5.792E-01 5.925 164 6 C 8 13.149 15.494 11.434 5.792E-01 5.933 165 6 C 8 11.113 1.471 14.085 5.792E-01 5.925 166 6 C 8 5.109 18.313 5.870 5.792E-01 5.925 167 6 C 8 11.124 18.321 5.889 5.792E-01 5.924 168 6 C 8 5.069 1.373 14.163 5.792E-01 5.926 169 6 C 8 0.655 14.271 2.468 5.792E-01 5.964 170 6 C 8 15.508 5.499 17.467 5.792E-01 5.965 171 6 C 8 0.635 5.472 17.473 5.792E-01 5.963 172 6 C 8 15.526 14.263 2.503 5.792E-01 5.965 173 6 C 8 8.824 7.530 4.390 5.792E-01 5.965 174 6 C 8 7.463 12.103 15.606 5.792E-01 5.962 175 6 C 8 8.835 12.113 15.618 5.792E-01 5.969 176 6 C 8 7.453 7.533 4.413 5.792E-01 5.965 177 6 C 8 7.451 15.353 12.295 5.792E-01 5.965 178 6 C 8 8.838 4.421 7.584 5.792E-01 5.966 179 6 C 8 7.466 4.411 7.603 5.792E-01 5.964 180 6 C 8 8.823 15.371 12.302 5.792E-01 5.970 181 6 C 8 15.525 2.415 14.371 5.792E-01 5.966 182 6 C 8 0.666 17.375 5.619 5.792E-01 5.965 183 6 C 8 15.538 17.362 5.653 5.792E-01 5.965 184 6 C 8 0.652 2.403 14.356 5.792E-01 5.964 185 6 C 8 -0.039 12.266 2.964 5.792E-01 5.639 186 6 C 8 0.023 7.508 16.998 5.792E-01 5.638 187 6 C 8 8.103 6.966 2.413 5.792E-01 5.640 188 6 C 8 8.126 12.771 17.571 5.792E-01 5.641 189 6 C 8 8.108 17.334 12.920 5.792E-01 5.641 190 6 C 8 8.159 2.414 7.074 5.792E-01 5.640 191 6 C 8 0.000 2.947 12.349 5.792E-01 5.639 192 6 C 8 -0.018 16.810 7.610 5.792E-01 5.640 193 6 C 8 2.515 9.732 4.320 5.792E-01 5.961 194 6 C 8 13.871 10.169 15.809 5.792E-01 5.956 195 6 C 8 2.589 9.950 15.651 5.792E-01 5.965 196 6 C 8 13.667 9.717 4.310 5.792E-01 5.962 197 6 C 8 10.691 5.684 19.724 5.792E-01 5.961 198 6 C 8 5.506 14.115 0.155 5.792E-01 5.963 199 6 C 8 10.648 14.162 0.234 5.792E-01 5.963 200 6 C 8 5.555 5.592 19.852 5.792E-01 5.962 201 6 C 8 5.526 0.083 14.261 5.792E-01 5.962 202 6 C 8 10.683 19.615 5.763 5.792E-01 5.962 203 6 C 8 5.576 19.600 5.777 5.792E-01 5.961 204 6 C 8 10.669 0.178 14.202 5.792E-01 5.962 205 6 C 8 13.714 4.321 9.825 5.792E-01 5.961 206 6 C 8 2.535 15.437 10.118 5.792E-01 5.961 207 6 C 8 13.587 15.366 10.139 5.792E-01 5.966 208 6 C 8 2.594 4.289 9.875 5.792E-01 5.962 209 7 N 8 3.623 13.576 4.647 3.612E-01 7.589 210 7 N 8 12.602 6.251 15.253 3.612E-01 7.590 211 7 N 8 3.667 6.113 15.360 3.612E-01 7.588 212 7 N 8 12.560 13.570 4.703 3.612E-01 7.589 213 7 N 8 11.759 5.277 3.700 3.612E-01 7.589 214 7 N 8 4.492 14.407 16.192 3.612E-01 7.587 215 7 N 8 11.712 14.545 16.290 3.612E-01 7.588 216 7 N 8 4.480 5.291 3.811 3.612E-01 7.587 217 7 N 8 4.481 15.972 14.581 3.612E-01 7.586 218 7 N 8 11.786 3.733 5.333 3.612E-01 7.588 219 7 N 8 4.496 3.719 5.415 3.612E-01 7.587 220 7 N 8 11.723 16.095 14.664 3.612E-01 7.586 221 7 N 8 12.593 4.657 13.669 3.612E-01 7.588 222 7 N 8 3.630 15.145 6.255 3.612E-01 7.588 223 7 N 8 12.565 15.144 6.306 3.612E-01 7.587 224 7 N 8 3.660 4.556 13.740 3.612E-01 7.587 225 7 N 8 4.105 13.005 1.503 3.612E-01 7.588 226 7 N 8 12.088 6.821 18.393 3.612E-01 7.594 227 7 N 8 4.141 6.687 18.506 3.612E-01 7.589 228 7 N 8 12.058 13.036 1.559 3.612E-01 7.588 229 7 N 8 12.259 8.411 3.159 3.612E-01 7.590 230 7 N 8 3.986 11.281 16.786 3.612E-01 7.590 231 7 N 8 12.319 11.416 16.838 3.612E-01 7.587 232 7 N 8 3.953 8.418 3.217 3.612E-01 7.591 233 7 N 8 3.966 16.539 11.439 3.612E-01 7.590 234 7 N 8 12.304 3.201 8.494 3.612E-01 7.589 235 7 N 8 4.010 3.165 8.555 3.612E-01 7.589 236 7 N 8 12.259 16.561 11.488 3.612E-01 7.590 237 7 N 8 12.088 1.510 13.097 3.612E-01 7.590 238 7 N 8 4.138 18.272 6.863 3.612E-01 7.589 239 7 N 8 12.093 18.284 6.883 3.612E-01 7.589 240 7 N 8 4.128 1.427 13.144 3.612E-01 7.590 241 7 N 8 1.088 12.989 2.783 3.612E-01 7.586 242 7 N 8 15.116 6.798 17.163 3.612E-01 7.587 243 7 N 8 1.119 6.744 17.193 3.612E-01 7.586 244 7 N 8 15.084 12.985 2.820 3.612E-01 7.587 245 7 N 8 9.240 7.168 3.114 3.612E-01 7.586 246 7 N 8 7.011 12.522 16.851 3.612E-01 7.584 247 7 N 8 9.258 12.540 16.871 3.612E-01 7.589 248 7 N 8 6.992 7.174 3.153 3.612E-01 7.587 249 7 N 8 6.995 16.605 12.688 3.612E-01 7.585 250 7 N 8 9.280 3.148 7.247 3.612E-01 7.586 251 7 N 8 7.033 3.132 7.278 3.612E-01 7.587 252 7 N 8 9.243 16.635 12.701 3.612E-01 7.583 253 7 N 8 15.108 2.762 13.092 3.612E-01 7.586 254 7 N 8 1.105 17.014 6.887 3.612E-01 7.587 255 7 N 8 15.101 17.002 6.922 3.612E-01 7.586 256 7 N 8 1.112 2.734 13.087 3.612E-01 7.586 257 7 N 8 3.194 10.525 3.403 3.612E-01 7.588 258 7 N 8 13.063 9.313 16.544 3.612E-01 7.588 259 7 N 8 3.247 9.168 16.592 3.612E-01 7.588 260 7 N 8 12.982 10.524 3.411 3.612E-01 7.589 261 7 N 8 11.333 6.538 0.639 3.612E-01 7.589 262 7 N 8 4.885 13.227 19.262 3.612E-01 7.587 263 7 N 8 11.345 13.291 19.323 3.612E-01 7.589 264 7 N 8 4.860 6.479 0.744 3.612E-01 7.587 265 7 N 8 4.863 19.021 13.368 3.612E-01 7.587 266 7 N 8 11.384 0.697 6.612 3.612E-01 7.589 267 7 N 8 4.920 0.673 6.645 3.612E-01 7.588 268 7 N 8 11.343 19.098 13.353 3.612E-01 7.587 269 7 N 8 13.027 3.406 10.613 3.612E-01 7.590 270 7 N 8 3.218 16.354 9.329 3.612E-01 7.589 271 7 N 8 12.982 16.353 9.370 3.612E-01 7.590 272 7 N 8 3.254 3.354 10.663 3.612E-01 7.588 273 6 C 8 11.769 12.193 12.351 5.792E-01 5.769 274 1 H 4 11.842 12.787 11.430 5.000E-01 0.973 275 1 H 4 11.200 12.780 13.098 5.000E-01 0.998 276 1 H 4 11.218 11.260 12.131 5.000E-01 0.994 277 8 O 8 13.113 11.938 12.785 4.535E-01 8.619 278 1 H 4 13.071 11.491 13.661 5.000E-01 0.690 ******************************************************************************* DE(K) 0.000E+00 ENERGY LEVEL SHIFTING 0.00000 TOTAL ENERGY -3.5796506584733E+04 CONVERGENCE ON ENER 8.633E-08 KIN. ENERGY 3.5708211845826E+04 VIR. COEFF. 1.02231112E+00 N. OF SCF CYCLES 16 FERMI ENERGY -0.222E+00 WEIGHT OF F(I) IN F(I+1) 30 SHRINK. FACT.(MONKH.) 1 1 1 SHRINKING FACTOR(GILAT NET) 1 NUMBER OF K POINTS IN THE IBZ 1 CELL VOLUME (A.U.) 42929.060480 ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 17 14 13 NO.OF VECTORS CREATED 6999 STARS 3500 RMAX 415.16898 BOHR TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 2.85 TCPU 1.11 MATRIX SIZE: P(G) 3557408, F(G) 734535, P(G) IRR 1785168, F(G) IRR 738921 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 21 CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 2;G SPACE 1 CAPPA:IS1 2;IS2 2;IS3 2; K PTS MONK NET 8; SYMMOPS:K SPACE 2;G SPACE 1 ******************************************************************************* RESTART WITH NEW K POINTS NET ******************************************************************************* POINTS IN THE IBZ 8 POINTS(GILAT NET) 8 SHRINK FACTORS(MONK.) 2 2 2 SHRINK FACTOR(GILAT) 2 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 2) 1-R( 0 0 0) 2-R( 1 0 0) 3-R( 0 1 0) 4-R( 1 1 0) 5-R( 0 0 1) 6-R( 1 0 1) 7-R( 0 1 1) 8-R( 1 1 1) FERMI ENERGY AND DENSITY MATRIX CALCULATION ON COMPUTED EIGENVECTORS DENSITY MATRIX AT SCF CYCLE ( 16+1) INSULATING STATE TOP OF VALENCE BANDS - BAND 809; K 1; EIG -2.2164816E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 810; K 5; EIG 8.8932617E-03 AU INDIRECT ENERGY BAND GAP: 6.2734 eV BOTTOM OF VIRTUAL BANDS - BAND 810; K 1; EIG 8.8934223E-03 AU CORE DENSITY MATRIX CALCULATION TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NEWK TELAPSE 1498.64 TCPU 1491.63 ############################################################################### TOTAL AND PROJECTED DENSITY OF STATES - FOURIER LEGENDRE METHOD FROM BAND 500 TO BAND 900 ENERGY RANGE -0.53133E+00 0.11021E+00 ############################################################################### NUMBER OF LEGENDRE POLYNOMIALS 12 NUMBER OF SYMMETRIZED PWS FOR EXPANSION 8 NUMBER OF K POINTS OF SECONDARY NET 8 NUMBER OF PROJECTIONS 4 NUMBER OF ENERGY POINTS 398 *** PROJECTION 1 ATOMIC ORBITALS 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 *** PROJECTION 2 ATOMIC ORBITALS 641 642 643 644 645 646 *** PROJECTION 3 ATOMIC ORBITALS 1217121812191220122112221223122412251226 12271228122912301231123212331234 *** PROJECTION 4 ATOMIC ORBITALS 2945294629472948294929502951295229532954 29552956295729582959296029612962 BAND INTEGRATED DOSS PER PROJECTION AND TOTAL 1 2 3 4 T 500 0.07735 0.02754 0.04357 0.07296 2.00000 501 0.00000 0.00000 0.00000 0.00000 2.00000 502 0.00219 0.00000 0.00001 0.00002 2.00000 503 0.00315 0.00000 0.00001 0.00004 2.00000 504 0.02234 0.00001 0.00008 0.00022 2.00000 505 0.03140 0.00004 0.00016 0.00044 2.00000 506 0.09867 0.00005 0.00065 0.00179 2.00000 507 0.05000 0.00005 0.00024 0.00063 2.00000 508 0.11782 0.00007 0.00044 0.00104 2.00000 509 0.10648 0.00005 0.00072 0.00195 2.00000 510 0.14900 0.00008 0.00169 0.00483 2.00000 511 0.19371 0.00014 0.00173 0.00471 2.00000 512 0.19916 0.00014 0.00241 0.00672 2.00000 513 0.25596 0.00015 0.00241 0.00662 2.00000 514 0.14949 0.00007 0.00069 0.00176 2.00000 515 0.22244 0.00012 0.00178 0.00401 2.00000 516 0.05849 0.00013 0.00053 0.00113 2.00000 517 0.10280 0.00009 0.00095 0.00204 2.00000 518 0.10233 0.00010 0.00087 0.00182 2.00000 519 0.08435 0.00012 0.00062 0.00165 2.00000 520 0.06648 0.00009 0.00094 0.00277 2.00000 521 0.08168 0.00021 0.00047 0.00108 2.00000 522 0.07669 0.00039 0.00085 0.00224 2.00000 523 0.11213 0.00063 0.00131 0.00273 2.00000 524 0.08863 0.00036 0.00086 0.00267 2.00000 525 0.09390 0.00104 0.00148 0.00360 2.00000 526 0.07148 0.00026 0.00120 0.00300 2.00000 527 0.08816 0.00028 0.00164 0.00453 2.00000 528 0.05517 0.00023 0.00092 0.00226 2.00000 529 0.05587 0.00011 0.00092 0.00261 2.00000 530 0.09499 0.00015 0.00127 0.00352 2.00000 531 0.07996 0.00015 0.00156 0.00362 2.00000 532 0.12043 0.00007 0.00096 0.00277 2.00000 533 0.09553 0.00016 0.00094 0.00227 2.00000 534 0.07218 0.00006 0.00082 0.00190 2.00000 535 0.08376 0.00008 0.00140 0.00346 2.00000 536 0.21608 0.00012 0.00355 0.00802 2.00000 537 0.17904 0.00013 0.00289 0.00701 2.00000 538 0.11516 0.00011 0.00197 0.00440 2.00000 539 0.11711 0.00027 0.00141 0.00336 2.00000 540 0.07816 0.00012 0.00108 0.00234 2.00000 541 0.12464 0.00008 0.00103 0.00351 2.00000 542 0.13402 0.00006 0.00073 0.00275 2.00000 543 0.07818 0.00011 0.00072 0.00196 2.00000 544 0.06290 0.00013 0.00056 0.00148 2.00000 545 0.10677 0.00002 0.00072 0.00122 2.00000 546 0.04087 0.00006 0.00064 0.00106 2.00000 547 0.03968 0.00011 0.00046 0.00057 2.00000 548 0.10607 0.00007 0.00054 0.00069 2.00000 549 0.06846 0.00009 0.00035 0.00091 2.00000 550 0.05361 0.00006 0.00028 0.00048 2.00000 551 0.07717 0.00006 0.00040 0.00058 2.00000 552 0.05944 0.00009 0.00025 0.00048 2.00000 553 0.25445 0.00120 0.00229 0.00311 2.00000 554 0.52102 0.00131 0.00268 0.00402 2.00000 555 0.05241 0.00004 0.00018 0.00031 2.00000 556 0.02574 0.00004 0.00014 0.00024 2.00000 557 0.05280 0.00033 0.00054 0.00078 2.00000 558 0.06446 0.00071 0.00246 0.00329 2.00000 559 0.06347 0.00019 0.00033 0.00054 2.00000 560 0.09334 0.00050 0.00071 0.00140 2.00000 561 0.27594 0.00215 0.00275 0.00292 2.00000 562 0.05626 0.00018 0.00042 0.00109 2.00000 563 0.07793 0.00039 0.00062 0.00136 2.00000 564 0.05958 0.00060 0.00063 0.00143 2.00000 565 0.11335 0.00106 0.00119 0.00350 2.00000 566 0.14105 0.00046 0.00052 0.00139 2.00000 567 0.04515 0.00039 0.00056 0.00156 2.00000 568 0.06613 0.00111 0.00108 0.00236 2.00000 569 0.11322 0.00058 0.00056 0.00130 2.00000 570 0.07551 0.00082 0.00082 0.00238 2.00000 571 0.09951 0.00125 0.00115 0.00311 2.00000 572 0.09326 0.00071 0.00081 0.00256 2.00000 573 0.13091 0.00065 0.00077 0.00242 2.00000 574 0.11887 0.00062 0.00060 0.00188 2.00000 575 0.10700 0.00057 0.00054 0.00237 2.00000 576 0.04124 0.00045 0.00029 0.00105 2.00000 577 0.05951 0.00078 0.00074 0.00200 2.00000 578 0.07971 0.00102 0.00075 0.00306 2.00000 579 0.07157 0.00024 0.00066 0.00171 2.00000 580 0.10467 0.00100 0.00078 0.00287 2.00000 581 0.12373 0.00215 0.00161 0.00619 2.00000 582 0.00016 0.00001 0.00002 0.00005 2.00000 583 0.00034 0.00001 0.00004 0.00009 2.00000 584 0.00021 0.00000 0.00003 0.00006 2.00000 585 0.00099 0.00012 0.00032 0.00060 2.00000 586 0.00170 0.00016 0.00067 0.00106 2.00000 587 0.00517 0.00096 0.01094 0.01460 2.00000 588 0.00751 0.00301 0.00583 0.00617 2.00000 589 0.00407 0.00258 0.00458 0.00430 2.00000 590 0.00458 0.00094 0.00180 0.00246 2.00000 591 0.00657 0.00156 0.00337 0.00373 2.00000 592 0.00553 0.00348 0.00470 0.00494 2.00000 593 0.00680 0.00234 0.00412 0.00561 2.00000 594 0.00342 0.00231 0.01428 0.01723 2.00000 595 0.00293 0.00234 0.01228 0.01556 2.00000 596 0.00421 0.00080 0.00646 0.00874 2.00000 597 0.00490 0.00124 0.01617 0.02176 2.00000 598 0.00335 0.00115 0.00837 0.01191 2.00000 599 0.00254 0.00142 0.00804 0.01031 2.00000 600 0.00491 0.00192 0.00642 0.00785 2.00000 601 0.00670 0.00596 0.00582 0.00550 2.00000 602 0.00490 0.00372 0.01153 0.01297 2.00000 603 0.01260 0.00377 0.00832 0.01062 2.00000 604 0.00670 0.00180 0.00660 0.00814 2.00000 605 0.00470 0.00151 0.00608 0.00748 2.00000 606 0.00380 0.00077 0.00244 0.00285 2.00000 607 0.00898 0.00192 0.00455 0.00538 2.00000 608 0.00899 0.00152 0.00212 0.00192 2.00000 609 0.00442 0.00026 0.00200 0.00301 2.00000 610 0.00306 0.00139 0.00225 0.00285 2.00000 611 0.00661 0.00116 0.00217 0.00301 2.00000 612 0.00448 0.00055 0.00491 0.00628 2.00000 613 0.00702 0.00030 0.00169 0.00216 2.00000 614 0.00382 0.00026 0.00290 0.00422 2.00000 615 0.00490 0.00057 0.00234 0.00334 2.00000 616 0.00405 0.00071 0.00225 0.00396 2.00000 617 0.00457 0.00068 0.00360 0.00402 2.00000 618 0.00728 0.00194 0.00385 0.00445 2.00000 619 0.00389 0.00041 0.00277 0.00576 2.00000 620 0.00889 0.00123 0.00414 0.00560 2.00000 621 0.01037 0.00087 0.00484 0.00704 2.00000 622 0.00902 0.00100 0.00262 0.00257 2.00000 623 0.01194 0.00060 0.00328 0.00550 2.00000 624 0.00694 0.00029 0.00274 0.00276 2.00000 625 0.00498 0.00012 0.00267 0.00342 2.00000 626 0.00962 0.00009 0.00164 0.00363 2.00000 627 0.00703 0.00016 0.00247 0.00420 2.00000 628 0.00452 0.00018 0.00312 0.00571 2.00000 629 0.00567 0.00030 0.00620 0.01238 2.00000 630 0.00630 0.00041 0.00777 0.01600 2.00000 631 0.00700 0.00027 0.00862 0.01592 2.00000 632 0.00377 0.00033 0.00566 0.00884 2.00000 633 0.00417 0.00036 0.00427 0.00830 2.00000 634 0.00577 0.00053 0.00965 0.01379 2.00000 635 0.00593 0.00043 0.01095 0.01428 2.00000 636 0.00568 0.00021 0.00815 0.01245 2.00000 637 0.00551 0.00019 0.00438 0.00704 2.00000 638 0.00683 0.00025 0.00559 0.00731 2.00000 639 0.00639 0.00050 0.02225 0.03883 2.00000 640 0.00372 0.00028 0.01462 0.02458 2.00000 641 0.00382 0.00046 0.01611 0.02427 2.00000 642 0.01063 0.00074 0.02635 0.03926 2.00000 643 0.00386 0.00033 0.01183 0.01851 2.00000 644 0.00397 0.00039 0.00844 0.01266 2.00000 645 0.00664 0.00064 0.01447 0.02059 2.00000 646 0.00906 0.00026 0.00991 0.01416 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766.00000 0.08448 2.38870 10.08021 1.43415 0.64347 1.43490 2.80443 3.46351 3.94917 572.50856 766.24251 0.08609 6.43462 10.09051 1.88647 0.64680 2.71893 2.81008 12.00345 3.96352 830.02927 767.61365 0.08770 1.62486 10.09546 0.97158 0.64959 0.68500 2.81099 0.02941 3.97013 453.25660 768.84013 0.08931 4.77809 10.10147 7.07267 0.65729 4.52788 2.81249 2.85702 3.98196 -197.54919 770.45128 0.09091 3.49816 10.10553 1.27197 0.65989 3.53805 2.81570 7.36814 3.99529 1540.62809 772.34558 0.09252 2.67210 10.10776 4.49533 0.66089 0.91207 2.81755 7.86739 4.00035 1121.19855 773.38687 0.09413 1.81205 10.11087 -3.04232 0.66749 1.63451 2.81932 2.33732 4.00661 174.67685 774.72631 0.09574 0.25177 10.11241 1.89834 0.66892 -0.36183 2.81929 0.40337 4.01020 469.31733 775.69713 0.09735 3.12831 10.11329 10.76723 0.67865 -2.11605 2.81907 -4.26728 4.02068 2319.96269 777.19222 0.09895 -0.97090 10.11375 7.75499 0.69098 -1.80246 2.81678 4.60803 4.03261 1029.92660 779.94584 0.10056 1.04720 10.11463 0.86001 0.69637 -0.07698 2.81582 -0.56088 4.03682 238.30120 781.02861 0.10217 4.73214 10.11709 6.68933 0.69982 1.49532 2.81663 7.62961 4.03928 2244.32334 782.39893 0.10378 4.90033 10.12280 17.23698 0.71058 0.95956 2.81911 8.92865 4.05076 2482.61248 784.82055 0.10538 8.64045 10.12772 44.22871 0.73315 1.04445 2.81943 17.42187 4.05975 6145.21582 787.75088 0.10699 14.76345 10.13308 85.73859 0.76606 4.80743 2.81975 27.43257 4.07228 9557.34139 792.22127 0.10860 10.09702 10.14289 91.22721 0.83030 6.07564 2.82314 19.97134 4.09001 7173.17260 797.73364 0.11021 0.85160 10.14408 35.82558 0.91454 2.12195 2.82825 4.60231 4.09920 2031.48661 802.00000 0.11182 0.00000 10.14408 0.00000 0.91454 0.00000 2.82825 0.00000 4.09920 0.00000 802.00000 *** ENERGY PROJECTED DENSITY OF STATES - FULL SCALE = 2102.94530 AU -0.52731 4 -0.52088 4 -0.51445 4 -0.50802 4 -0.50159 4 -0.49515 4 -0.48872 4 -0.48229 4 -0.47586 3 4 1 -0.46943 3 4 1 -0.46300 24 1 -0.45657 4 1 -0.45013 4 1 -0.44370 4 -0.43727 4 -0.43084 4 -0.42441 | 2 1 3 4 -0.41798 |2 31 4 -0.41155 | 2 1 4 -0.40511 1423 -0.39868 4 -0.39225 314 -0.38582 4 -0.37939 4 -0.37296 4 -0.36652 4 -0.36009 4 -0.35366 4 -0.34723 4 -0.34080 4 -0.33437 3 14 -0.32794 3 41 -0.32150 34 -0.31507 34 -0.30864 3 41 -0.30221 3 14 -0.29578 34 -0.28935 4 -0.28292 4 -0.27648 3 1 4 -0.27005 3 1 4 -0.26362 34 -0.25719 4 -0.25076 4 -0.24433 4 -0.23790 4 -0.23146 4 -0.22503 24 3 -0.21860 43 -0.21217 4 -0.20574 4 -0.19931 4 -0.19288 4 -0.18644 4 -0.18001 4 -0.17358 4 -0.16715 4 -0.16072 4 -0.15429 4 -0.14785 4 -0.14142 4 -0.13499 4 -0.12856 4 -0.12213 4 -0.11570 4 -0.10927 4 -0.10283 4 -0.09640 4 -0.08997 4 -0.08354 4 -0.07711 4 -0.07068 4 -0.06425 4 -0.05781 4 -0.05138 4 -0.04495 4 -0.03852 4 -0.03209 4 -0.02566 4 -0.01923 4 -0.01279 4 -0.00636 4 0.00007 4 0.00650 4 0.01293 4 0.01936 21 4 3 0.02579 2 4 3 0.03223 4 0.03866 234 0.04509 3 4 0.05152 4 0.05795 4 0.06438 4 0.07082 4 0.07725 4 0.08368 4 0.09011 4 0.09654 4 0.10297 4 *** ENERGY TOTAL DENSITY OF STATES - FULL SCALE = 63330.41722 AU -0.52731 T -0.52088 T -0.51445 T -0.50802 T -0.50159 T -0.49515 T -0.48872 T -0.48229 T -0.47586 | T -0.46943 | T -0.46300 | T -0.45657 | T -0.45013 | T -0.44370 T -0.43727 T -0.43084 | T -0.42441 | T -0.41798 | T -0.41155 | T -0.40511 | T -0.39868 | T -0.39225 | T -0.38582 | T -0.37939 T -0.37296 T -0.36652 T -0.36009 T -0.35366 T -0.34723 T -0.34080 |T -0.33437 | T -0.32794 | T -0.32150 | T -0.31507 | T -0.30864 | T -0.30221 | T -0.29578 | T -0.28935 T -0.28292 T -0.27648 | T -0.27005 | T -0.26362 |T -0.25719 T -0.25076 T -0.24433 T -0.23790 T -0.23146 | T -0.22503 | T -0.21860 | T -0.21217 T -0.20574 T -0.19931 T -0.19288 T -0.18644 T -0.18001 T -0.17358 T -0.16715 T -0.16072 T -0.15429 T -0.14785 T -0.14142 T -0.13499 T -0.12856 T -0.12213 T -0.11570 T -0.10927 T -0.10283 T -0.09640 T -0.08997 T -0.08354 T -0.07711 T -0.07068 T -0.06425 T -0.05781 T -0.05138 T -0.04495 T -0.03852 T -0.03209 T -0.02566 T -0.01923 T -0.01279 T -0.00636 T 0.00007 T 0.00650 T 0.01293 | T 0.01936 | T 0.02579 | T 0.03223 T 0.03866 | T 0.04509 | T 0.05152 | T 0.05795 T 0.06438 T 0.07082 |T 0.07725 |T 0.08368 T 0.09011 |T 0.09654 |T 0.10297 | T 402 DATA WRITTEN ON UNIT 25 WITH THE FOLLOWING HEADER : -%-0DOSS 1 40 0 0 0 0 402 DATA WRITTEN ON UNIT 25 WITH THE FOLLOWING HEADER : -%-0DOSS 2 6 0 0 0 0 402 DATA WRITTEN ON UNIT 25 WITH THE FOLLOWING HEADER : -%-0DOSS 3 18 0 0 0 0 402 DATA WRITTEN ON UNIT 25 WITH THE FOLLOWING HEADER : -%-0DOSS 4 18 0 0 0 0 402 DATA WRITTEN ON UNIT 25 WITH THE FOLLOWING HEADER : -%-0DOSS 5 4156 0 0 0 0 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DOSS TELAPSE 1499.00 TCPU 1491.94 ERROR **** F90MAIN3 **** KEYWORD -1 277 NOT ALLOWED Abort(1) on node 3 (rank 3 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3 Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 Abort(1) on node 7 (rank 7 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7 Abort(1) on node 45 (rank 45 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 45 Abort(1) on node 48 (rank 48 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 48 Abort(1) on node 49 (rank 49 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 49 Abort(1) on node 52 (rank 52 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 52 Abort(1) on node 55 (rank 55 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 55 Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 Abort(1) on node 2 (rank 2 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 Abort(1) on node 5 (rank 5 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5 Abort(1) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 Abort(1) on node 8 (rank 8 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8 Abort(1) on node 9 (rank 9 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 9 Abort(1) on node 10 (rank 10 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10 Abort(1) on node 11 (rank 11 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 11 Abort(1) on node 12 (rank 12 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 12 Abort(1) on node 13 (rank 13 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 13 Abort(1) on node 14 (rank 14 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 14 Abort(1) on node 17 (rank 17 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 17 Abort(1) on node 18 (rank 18 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 18 Abort(1) on node 19 (rank 19 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 19 Abort(1) on node 21 (rank 21 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 21 Abort(1) on node 22 (rank 22 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 22 Abort(1) on node 24 (rank 24 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 24 Abort(1) on node 25 (rank 25 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 25 Abort(1) on node 26 (rank 26 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 26 Abort(1) on node 27 (rank 27 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 27 Abort(1) on node 28 (rank 28 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 28 Abort(1) on node 29 (rank 29 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 29 Abort(1) on node 30 (rank 30 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 30 Abort(1) on node 31 (rank 31 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 31 Abort(1) on node 32 (rank 32 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 32 Abort(1) on node 33 (rank 33 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 33 Abort(1) on node 34 (rank 34 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 34 Abort(1) on node 35 (rank 35 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 35 Abort(1) on node 36 (rank 36 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 36 Abort(1) on node 38 (rank 38 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 38 Abort(1) on node 39 (rank 39 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 39 Abort(1) on node 44 (rank 44 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 44 Abort(1) on node 47 (rank 47 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 47 Abort(1) on node 50 (rank 50 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 50 Abort(1) on node 51 (rank 51 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 51 Abort(1) on node 53 (rank 53 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 53 Abort(1) on node 54 (rank 54 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 54 2025-04-08 12:10:48,874 ERROR RunAsyncMPI MainThread _post_exitcode: problem occured with cmd ['mpirun', '--file=/dodrio/scratch/users/vsc46215/.mympirun_18q60v/11369171_20250408_114548/mpdboot', '--machinefile', '/dodrio/scratch/users/vsc46215/.mympirun_18q60v/11369171_20250408_114548/nodes', '-rmk', 'slurm', '-bootstrap', 'slurm', '-genv', 'MKL_NUM_THREADS', '1', '-genv', 'MODULEPATH', '/readonly/dodrio/apps/RHEL8/zen3-ib/modules/all:/etc/modulefiles/vsc', '-genv', 'LOADEDMODULES', 'env/vsc/dodrio/cpu_milan:env/slurm/dodrio/cpu_milan:env/software/dodrio/cpu_milan:cluster/dodrio/cpu_milan:vsc-mympirun/5.4.0:GCCcore/13.2.0:zlib/1.2.13-GCCcore-13.2.0:binutils/2.40-GCCcore-13.2.0:intel-compilers/2023.2.1:numactl/2.0.16-GCCcore-13.2.0:UCX/1.15.0-GCCcore-13.2.0:impi/2021.10.0-intel-compilers-2023.2.1:imkl/2023.2.0:iimpi/2023b:imkl-FFTW/2023.2.0-iimpi-2023b:intel/2023b:CRYSTAL23/1.0.1-intel-2023b', '-genv', 'MODULESHOME', '/usr/share/lmod/lmod', '-genv', 'I_MPI_FALLBACK_DEVICE', '0', '-genv', 'I_MPI_DAT_LIBRARY', 'libdat2.so', '-genv', 'I_MPI_NETMASK', '10.143.32.0/255.255.240.0', '-genv', 'I_MPI_PIN', '1', '-genv', 'I_MPI_FALLBACK', 'disable', '-genv', 'I_MPI_FABRICS', 'shm:dapl', '-genv', 'I_MPI_DAPL_SCALABLE_PROGRESS', '0', '-np', '64', '-envlist', 'LD_LIBRARY_PATH,PATH,PYTHONPATH,I_MPI_DEBUG,I_MPI_ADJUST_BCAST,I_MPI_ROOT,I_MPI_TMPDIR,FI_PROVIDER_PATH,MKL_EXAMPLES,OMP_PROC_BIND,OMP_NUM_THREADS,UCX_TLS', 'Pproperties']: (shellcmd ['mpirun', '--file=/dodrio/scratch/users/vsc46215/.mympirun_18q60v/11369171_20250408_114548/mpdboot', '--machinefile', '/dodrio/scratch/users/vsc46215/.mympirun_18q60v/11369171_20250408_114548/nodes', '-rmk', 'slurm', '-bootstrap', 'slurm', '-genv', 'MKL_NUM_THREADS', '1', '-genv', 'MODULEPATH', '/readonly/dodrio/apps/RHEL8/zen3-ib/modules/all:/etc/modulefiles/vsc', '-genv', 'LOADEDMODULES', 'env/vsc/dodrio/cpu_milan:env/slurm/dodrio/cpu_milan:env/software/dodrio/cpu_milan:cluster/dodrio/cpu_milan:vsc-mympirun/5.4.0:GCCcore/13.2.0:zlib/1.2.13-GCCcore-13.2.0:binutils/2.40-GCCcore-13.2.0:intel-compilers/2023.2.1:numactl/2.0.16-GCCcore-13.2.0:UCX/1.15.0-GCCcore-13.2.0:impi/2021.10.0-intel-compilers-2023.2.1:imkl/2023.2.0:iimpi/2023b:imkl-FFTW/2023.2.0-iimpi-2023b:intel/2023b:CRYSTAL23/1.0.1-intel-2023b', '-genv', 'MODULESHOME', '/usr/share/lmod/lmod', '-genv', 'I_MPI_FALLBACK_DEVICE', '0', '-genv', 'I_MPI_DAT_LIBRARY', 'libdat2.so', '-genv', 'I_MPI_NETMASK', '10.143.32.0/255.255.240.0', '-genv', 'I_MPI_PIN', '1', '-genv', 'I_MPI_FALLBACK', 'disable', '-genv', 'I_MPI_FABRICS', 'shm:dapl', '-genv', 'I_MPI_DAPL_SCALABLE_PROGRESS', '0', '-np', '64', '-envlist', 'LD_LIBRARY_PATH,PATH,PYTHONPATH,I_MPI_DEBUG,I_MPI_ADJUST_BCAST,I_MPI_ROOT,I_MPI_TMPDIR,FI_PROVIDER_PATH,MKL_EXAMPLES,OMP_PROC_BIND,OMP_NUM_THREADS,UCX_TLS', 'Pproperties']) output [0] MPI startup(): Intel(R) MPI Library, Version 2021.10 Build 20230619 (id: c2e19c2f3e) [0] MPI startup(): Copyright (C) 2003-2023 Intel Corporation. All rights reserved. [0] MPI startup(): library kind: release [0] MPI startup(): libfabric version: 1.18.0-impi [0] MPI startup(): libfabric provider: mlx [0] MPI startup(): Load tuning file: "/readonly/dodrio/apps/RHEL8/zen3-ib/software/impi/2021.10.0-intel-compilers-2023.2.1/mpi/2021.10.0/etc/tuning_generic_shm-ofi_mlx_hcoll.dat" [0] MPI startup(): Rank Pid Node name Pin cpu [0] MPI startup(): 0 2358959 node5562.dodrio.os {64} [0] MPI startup(): 1 2358960 node5562.dodrio.os {65} [0] MPI startup(): 2 2358961 node5562.dodrio.os {66} [0] MPI startup(): 3 2358962 node5562.dodrio.os {67} [0] MPI startup(): 4 2358963 node5562.dodrio.os {68} [0] MPI startup(): 5 2358964 node5562.dodrio.os {69} [0] MPI startup(): 6 2358965 node5562.dodrio.os {70} [0] MPI startup(): 7 2358966 node5562.dodrio.os {71} [0] MPI startup(): 8 2358967 node5562.dodrio.os {72} [0] MPI startup(): 9 2358968 node5562.dodrio.os {73} [0] MPI startup(): 10 2358969 node5562.dodrio.os {74} [0] MPI startup(): 11 2358970 node5562.dodrio.os {75} [0] MPI startup(): 12 2358971 node5562.dodrio.os {76} [0] MPI startup(): 13 2358972 node5562.dodrio.os {77} [0] MPI startup(): 14 2358973 node5562.dodrio.os {78} [0] MPI startup(): 15 2358974 node5562.dodrio.os {79} [0] MPI startup(): 16 2358975 node5562.dodrio.os {80} [0] MPI startup(): 17 2358976 node5562.dodrio.os {81} [0] MPI startup(): 18 2358977 node5562.dodrio.os {82} [0] MPI startup(): 19 2358978 node5562.dodrio.os {83} [0] MPI startup(): 20 2358979 node5562.dodrio.os {84} [0] MPI startup(): 21 2358980 node5562.dodrio.os {85} [0] MPI startup(): 22 2358981 node5562.dodrio.os {86} [0] MPI startup(): 23 2358983 node5562.dodrio.os {87} [0] MPI startup(): 24 2358987 node5562.dodrio.os {88} [0] MPI startup(): 25 2358989 node5562.dodrio.os {89} [0] MPI startup(): 26 2358990 node5562.dodrio.os {90} [0] MPI startup(): 27 2358991 node5562.dodrio.os {91} [0] MPI startup(): 28 2358992 node5562.dodrio.os {92} [0] MPI startup(): 29 2358993 node5562.dodrio.os {93} [0] MPI startup(): 30 2358994 node5562.dodrio.os {94} [0] MPI startup(): 31 2358995 node5562.dodrio.os {95} [0] MPI startup(): 32 2358996 node5562.dodrio.os {96} [0] MPI startup(): 33 2358997 node5562.dodrio.os {97} [0] MPI startup(): 34 2358998 node5562.dodrio.os {98} [0] MPI startup(): 35 2358999 node5562.dodrio.os {99} [0] MPI startup(): 36 2359000 node5562.dodrio.os {100} [0] MPI startup(): 37 2359003 node5562.dodrio.os {101} [0] MPI startup(): 38 2359005 node5562.dodrio.os {102} [0] MPI startup(): 39 2359009 node5562.dodrio.os {103} [0] MPI startup(): 40 2359010 node5562.dodrio.os {104} [0] MPI startup(): 41 2359011 node5562.dodrio.os {105} [0] MPI startup(): 42 2359014 node5562.dodrio.os {106} [0] MPI startup(): 43 2359017 node5562.dodrio.os {107} [0] MPI startup(): 44 2359018 node5562.dodrio.os {108} [0] MPI startup(): 45 2359021 node5562.dodrio.os {109} [0] MPI startup(): 46 2359022 node5562.dodrio.os {110} [0] MPI startup(): 47 2359023 node5562.dodrio.os {111} [0] MPI startup(): 48 2359024 node5562.dodrio.os {112} [0] MPI startup(): 49 2359025 node5562.dodrio.os {113} [0] MPI startup(): 50 2359026 node5562.dodrio.os {114} [0] MPI startup(): 51 2359027 node5562.dodrio.os {115} [0] MPI startup(): 52 2359028 node5562.dodrio.os {116} [0] MPI startup(): 53 2359029 node5562.dodrio.os {117} [0] MPI startup(): 54 2359030 node5562.dodrio.os {118} [0] MPI startup(): 55 2359031 node5562.dodrio.os {119} [0] MPI startup(): 56 2359032 node5562.dodrio.os {120} [0] MPI startup(): 57 2359033 node5562.dodrio.os {121} [0] MPI startup(): 58 2359034 node5562.dodrio.os {122} [0] MPI startup(): 59 2359035 node5562.dodrio.os {123} [0] MPI startup(): 60 2359036 node5562.dodrio.os {124} [0] MPI startup(): 61 2359037 node5562.dodrio.os {125} [0] MPI startup(): 62 2359038 node5562.dodrio.os {126} [0] MPI startup(): 63 2359039 node5562.dodrio.os {127} [0] MPI startup(): I_MPI_ROOT=/readonly/dodrio/apps/RHEL8/zen3-ib/software/impi/2021.10.0-intel-compilers-2023.2.1/mpi/2021.10.0 [0] MPI startup(): I_MPI_BIND_WIN_ALLOCATE=localalloc [0] MPI startup(): I_MPI_HYDRA_TOPOLIB=hwloc [0] MPI startup(): I_MPI_TMPDIR=/tmp [0] MPI startup(): I_MPI_RETURN_WIN_MEM_NUMA=4 [0] MPI startup(): I_MPI_ADJUST_BCAST=3 [0] MPI startup(): I_MPI_INTERNAL_MEM_POLICY=default [0] MPI startup(): I_MPI_DEBUG=5 64 PROCESSORS WORKING ******************************************************************************* * * * CRYSTAL23 * * public : 1.0.1 - October 2022 * * HTTP://WWW.CRYSTAL.UNITO.IT * * * * MAIN AUTHORS * * * * R. DOVESI(1,11), V.R. SAUNDERS(2), C. ROETTI(1,11), R. ORLANDO(1,11), * * C.M. ZICOVICH-WILSON(1,3), F. PASCALE(4), B. CIVALLERI(1,11), * * K. DOLL(5), N.M. HARRISON(6), I.J. BUSH(7), Ph. D'ARCO(8), * * M. LLUNELL(9), M. CAUSA'(10), Y. NOEL(8), L. MASCHIO(1,11), A. ERBA(1,11) * * M. RE'RAT(14), S. CASASSA(1,11), B.G. SEARLE(2), J.K. DESMARAIS(1) * * * * CONTRIBUTIONS TO THE CODE HAVE ALSO BEEN GIVEN BY * * * * M. FERRABONE(1,11), M. DE LA PIERRE(1,11), M. FERRERO(1,11), * * J. BAIMA(1,11), E. ALBANESE(1,11), M.F. PEINTINGER(12), R. BAST(13), * * B. KIRTMAN(15), V. LACIVITA(1,11), R. DEMICHELIS(1,16) * * G. BRANDEBURG(17), S. SALUSTRO(1,11), G. SANSONE(1,11) * * M.T. RUGGIERO(18), L.E. DAGA(1), L. DONA'(1), A. COSSARD(1) * * * * (1) THEORETICAL CHEMISTRY GROUP - UNIVERSITA' DI TORINO - TORINO (ITALY) * * (2) SCIENTIFIC COMPUTING DEPARTMENT - STFC DARESBURY (UK) * * (3) UNIVERSIDAD AUTONOMA DEL ESTADO DE MORELOS - CUERNAVACA (MEXICO) * * (4) UNIVERSITE' DE LORRAINE - NANCY (FRANCE) * * (5) UNIVERSITAET STUTTGART- STUTTGART (GERMANY) * * (6) IMPERIAL COLLEGE - LONDON (UK) * * (7) SCIENTIFIC COMPUTING DEPARTMENT - STFC RAL (UK) * * (8) UPMC - SORBONNE UNIVERSITES - PARIS (FRANCE) * * (9) UNIVERSIDAD DE BARCELONA - BARCELONA (SPAIN) * *(10) UNIVERSITA' DI NAPOLI "FEDERICO II" - NAPOLI (ITALY) * *(11) NIS - NANOSTRUCTURED INTERFACES AND SURFACES - TORINO (ITALY) * *(12) MPI FUER CHEMISCHE ENERGIEKONVERSION - MUELHEIM AN DER RUHR (GERMANY) * *(13) UNIVERSITY OF TROMSO - TROMSO (NORWAY) * *(14) UNIVERSITE' DE PAU ET DES PAYS DE L'ADOUR - PAU (FRANCE) * *(15) UNIVERSITY OF CALIFORNIA SANTA BARBARA - SANTA BARBARA (USA) * *(16) CURTIN UNIVERSITY - PERTH (AUSTRALIA) * *(17) UNIVERSITY COLLEGE LONDON - LONDON (UK) * *(18) UNIVERSITY OF VERMONT - BURLINGTON (USA) * * * ******************************************************************************* EEEEEEEEEE STARTING DATE 08 04 2025 TIME 11:45:51.0 INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION ******************************************************************************* ZIF-8_test CRYSTAL - PROPERTIES - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* KOHN-SHAM HAMILTONIAN (EXCHANGE)[CORRELATION] FUNCTIONAL:(HSE06 SR/GGA)[PERDEW-BURKE-ERNZERHOF] RANGE-SEPARATED HYBRID FUNCTIONAL OMEGA (SHORT-RANGE)[LONG-RANGE]:( 0.1100)[ 0.0000] HYBRID EXCHANGE - PERCENTAGE OF FOCK EXCHANGE 25.0000 DIRECT LATTICE VECTOR COMPONENTS (ANGSTROM) 16.24372 -0.01398 0.03191 -0.01492 19.70588 0.06611 0.03686 0.06620 19.87376 LATTICE PARAMETERS (ANGSTROM AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 16.24376 19.70600 19.87391 89.6170 89.7813 90.0923 6361.43035 ******************************************************************************* N. OF ATOMS PER CELL 278 COULOMB OVERLAP TOL (T1) 10** -7 NUMBER OF SHELLS 1920 COULOMB PENETRATION TOL (T2) 10** -7 NUMBER OF AO 4156 EXCHANGE OVERLAP TOL (T3) 10** -7 N. OF ELECTRONS PER CELL 1618 EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -7 CORE ELECTRONS PER CELL 612 EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -14 N. OF SYMMETRY OPERATORS 1 POLE ORDER IN MONO ZONE 4 ******************************************************************************* ATOM N.AT. SHELL X(A) Y(A) Z(A) EXAD N.ELECT. ******************************************************************************* 1 30 ZN 14 3.002 12.485 3.092 2.614E+00 28.856 2 30 ZN 14 13.218 7.335 16.817 2.614E+00 28.855 3 30 ZN 14 3.048 7.209 16.913 2.614E+00 28.855 4 30 ZN 14 13.168 12.490 3.135 2.614E+00 28.855 5 30 ZN 14 11.149 6.837 2.604 2.614E+00 28.858 6 30 ZN 14 5.092 12.866 17.312 2.614E+00 28.858 7 30 ZN 14 11.150 12.963 17.369 2.614E+00 28.859 8 30 ZN 14 5.071 6.840 2.694 2.614E+00 28.857 9 30 ZN 14 5.075 17.068 13.018 2.614E+00 28.859 10 30 ZN 14 11.196 2.659 6.916 2.614E+00 28.857 11 30 ZN 14 5.118 2.630 6.975 2.614E+00 28.857 12 30 ZN 14 11.153 17.134 13.052 2.614E+00 28.860 13 30 ZN 14 13.201 3.093 12.575 2.614E+00 28.856 14 30 ZN 14 3.021 16.689 7.373 2.614E+00 28.856 15 30 ZN 14 13.185 16.690 7.416 2.614E+00 28.857 16 30 ZN 14 3.038 3.022 12.616 2.614E+00 28.855 17 1 H 4 1.877 14.764 5.065 5.000E-01 0.949 18 1 H 4 14.348 5.059 14.848 5.000E-01 0.948 19 1 H 4 1.899 4.972 14.905 5.000E-01 0.950 20 1 H 4 14.315 14.744 5.119 5.000E-01 0.949 21 1 H 4 10.038 4.928 4.945 5.000E-01 0.949 22 1 H 4 6.214 14.748 14.944 5.000E-01 0.949 23 1 H 4 10.064 14.747 14.918 5.000E-01 0.950 24 1 H 4 6.228 4.932 5.014 5.000E-01 0.950 25 1 H 4 5.665 12.915 4.913 5.000E-01 0.941 26 1 H 4 10.558 6.904 14.984 5.000E-01 0.943 27 1 H 4 5.728 6.727 15.130 5.000E-01 0.941 28 1 H 4 10.512 12.928 4.969 5.000E-01 0.941 29 1 H 4 13.782 4.961 3.004 5.000E-01 0.941 30 1 H 4 2.477 14.741 16.900 5.000E-01 0.940 31 1 H 4 13.631 15.049 17.149 5.000E-01 0.941 32 1 H 4 2.446 4.974 3.148 5.000E-01 0.940 33 1 H 4 2.463 16.676 14.907 5.000E-01 0.939 34 1 H 4 13.814 3.052 5.021 5.000E-01 0.940 35 1 H 4 2.466 3.029 5.132 5.000E-01 0.940 36 1 H 4 13.647 16.960 15.133 5.000E-01 0.940 37 1 H 4 10.548 4.935 13.025 5.000E-01 0.940 38 1 H 4 5.672 14.855 6.902 5.000E-01 0.941 39 1 H 4 10.519 14.874 6.951 5.000E-01 0.940 40 1 H 4 5.720 4.800 13.128 5.000E-01 0.940 41 1 H 4 3.351 11.723 -0.057 5.000E-01 0.949 42 1 H 4 12.875 8.043 19.985 5.000E-01 0.948 43 1 H 4 3.389 7.973 20.065 5.000E-01 0.948 44 1 H 4 12.812 11.783 -0.023 5.000E-01 0.948 45 1 H 4 11.462 10.026 1.976 5.000E-01 0.949 46 1 H 4 4.743 9.700 18.041 5.000E-01 0.949 47 1 H 4 11.363 9.737 17.789 5.000E-01 0.938 48 1 H 4 4.733 10.012 1.994 5.000E-01 0.948 49 1 H 4 4.755 17.763 9.850 5.000E-01 0.948 50 1 H 4 11.505 1.984 10.083 5.000E-01 0.947 51 1 H 4 4.763 1.916 10.141 5.000E-01 0.948 52 1 H 4 11.569 17.874 9.925 5.000E-01 0.950 53 1 H 4 12.890 -0.076 11.877 5.000E-01 0.948 54 1 H 4 3.372 19.847 8.120 5.000E-01 0.948 55 1 H 4 12.891 19.874 8.101 5.000E-01 0.948 56 1 H 4 3.388 -0.135 11.855 5.000E-01 0.948 57 1 H 4 5.321 14.582 2.335 5.000E-01 0.939 58 1 H 4 10.843 5.284 17.528 5.000E-01 0.940 59 1 H 4 5.360 5.112 17.675 5.000E-01 0.940 60 1 H 4 10.837 14.593 2.421 5.000E-01 0.939 61 1 H 4 13.514 7.514 4.669 5.000E-01 0.940 62 1 H 4 2.771 12.138 15.221 5.000E-01 0.937 63 1 H 4 13.802 12.401 15.612 5.000E-01 0.909 64 1 H 4 2.701 7.543 4.741 5.000E-01 0.940 65 1 H 4 2.707 15.016 12.307 5.000E-01 0.938 66 1 H 4 13.562 4.727 7.630 5.000E-01 0.940 67 1 H 4 2.789 4.719 7.688 5.000E-01 0.939 68 1 H 4 13.391 14.909 12.316 5.000E-01 0.914 69 1 H 4 10.824 2.370 14.621 5.000E-01 0.941 70 1 H 4 5.380 17.420 5.317 5.000E-01 0.940 71 1 H 4 10.835 17.420 5.356 5.000E-01 0.941 72 1 H 4 5.330 2.261 14.731 5.000E-01 0.940 73 1 H 4 1.362 15.068 2.258 5.000E-01 0.937 74 1 H 4 14.775 4.717 17.641 5.000E-01 0.936 75 1 H 4 1.308 4.647 17.684 5.000E-01 0.937 76 1 H 4 14.826 15.067 2.298 5.000E-01 0.937 77 1 H 4 9.543 7.765 5.169 5.000E-01 0.935 78 1 H 4 6.767 11.823 14.821 5.000E-01 0.935 79 1 H 4 9.545 11.838 14.845 5.000E-01 0.938 80 1 H 4 6.763 7.772 5.218 5.000E-01 0.936 81 1 H 4 6.759 14.559 12.031 5.000E-01 0.936 82 1 H 4 9.539 5.223 7.793 5.000E-01 0.936 83 1 H 4 6.760 5.203 7.832 5.000E-01 0.936 84 1 H 4 9.540 14.599 12.039 5.000E-01 0.936 85 1 H 4 14.807 2.204 15.159 5.000E-01 0.937 86 1 H 4 1.370 17.610 4.826 5.000E-01 0.937 87 1 H 4 14.833 17.600 4.862 5.000E-01 0.937 88 1 H 4 1.343 2.166 15.160 5.000E-01 0.937 89 1 H 4 -0.043 11.208 3.210 5.000E-01 0.952 90 1 H 4 0.065 8.571 16.777 5.000E-01 0.955 91 1 H 4 8.084 6.683 1.364 5.000E-01 0.953 92 1 H 4 8.114 13.104 18.605 5.000E-01 0.952 93 1 H 4 8.092 18.375 13.230 5.000E-01 0.954 94 1 H 4 8.163 1.359 6.816 5.000E-01 0.952 95 1 H 4 0.018 3.212 11.295 5.000E-01 0.952 96 1 H 4 -0.018 16.525 8.658 5.000E-01 0.950 97 1 H 4 1.773 10.153 4.991 5.000E-01 0.945 98 1 H 4 14.698 9.797 15.211 5.000E-01 0.934 99 1 H 4 1.872 9.519 14.960 5.000E-01 0.944 100 1 H 4 14.396 10.131 4.999 5.000E-01 0.945 101 1 H 4 9.965 4.999 20.152 5.000E-01 0.945 102 1 H 4 6.226 14.796 -0.287 5.000E-01 0.946 103 1 H 4 9.921 14.846 -0.194 5.000E-01 0.945 104 1 H 4 6.283 4.918 20.293 5.000E-01 0.945 105 1 H 4 6.244 -0.357 14.946 5.000E-01 0.946 106 1 H 4 9.952 20.044 5.085 5.000E-01 0.946 107 1 H 4 6.317 20.031 5.110 5.000E-01 0.946 108 1 H 4 9.933 -0.252 14.875 5.000E-01 0.945 109 1 H 4 14.445 4.999 10.254 5.000E-01 0.945 110 1 H 4 1.794 14.767 9.693 5.000E-01 0.944 111 1 H 4 14.270 14.645 9.701 5.000E-01 0.940 112 1 H 4 1.866 4.973 10.301 5.000E-01 0.945 113 6 C 8 2.912 14.525 5.295 5.792E-01 5.634 114 6 C 8 13.313 5.294 14.618 5.792E-01 5.634 115 6 C 8 2.943 5.188 14.694 5.792E-01 5.635 116 6 C 8 13.279 14.514 5.349 5.792E-01 5.635 117 6 C 8 11.064 4.676 4.690 5.792E-01 5.634 118 6 C 8 5.193 15.010 15.207 5.792E-01 5.636 119 6 C 8 11.044 15.084 15.246 5.792E-01 5.639 120 6 C 8 5.199 4.678 4.776 5.792E-01 5.635 121 6 C 8 4.882 13.595 5.235 5.792E-01 5.964 122 6 C 8 11.342 6.221 14.670 5.792E-01 5.963 123 6 C 8 4.934 6.068 14.792 5.792E-01 5.965 124 6 C 8 11.301 13.602 5.289 5.792E-01 5.964 125 6 C 8 13.012 4.676 3.714 5.792E-01 5.963 126 6 C 8 3.248 15.025 16.192 5.792E-01 5.965 127 6 C 8 12.899 15.262 16.377 5.792E-01 5.965 128 6 C 8 3.232 4.682 3.838 5.792E-01 5.965 129 6 C 8 3.241 15.981 15.207 5.792E-01 5.964 130 6 C 8 13.028 3.733 4.711 5.792E-01 5.965 131 6 C 8 3.242 3.721 4.818 5.792E-01 5.965 132 6 C 8 12.905 16.209 15.383 5.792E-01 5.955 133 6 C 8 11.336 5.248 13.702 5.792E-01 5.963 134 6 C 8 4.886 14.554 6.218 5.792E-01 5.964 135 6 C 8 11.304 14.563 6.269 5.792E-01 5.965 136 6 C 8 4.930 5.117 13.802 5.792E-01 5.963 137 6 C 8 4.020 12.524 0.244 5.792E-01 5.678 138 6 C 8 12.194 7.260 19.667 5.792E-01 5.673 139 6 C 8 4.061 7.174 19.764 5.792E-01 5.676 140 6 C 8 12.141 12.577 0.292 5.792E-01 5.677 141 6 C 8 12.151 9.692 2.746 5.792E-01 5.677 142 6 C 8 4.073 10.014 17.245 5.792E-01 5.677 143 6 C 8 12.151 10.112 17.142 5.792E-01 5.678 144 6 C 8 4.044 9.689 2.769 5.792E-01 5.679 145 6 C 8 4.064 16.988 10.169 5.792E-01 5.679 146 6 C 8 12.195 2.761 9.766 5.792E-01 5.678 147 6 C 8 4.090 2.707 9.823 5.792E-01 5.678 148 6 C 8 12.196 17.040 10.227 5.792E-01 5.676 149 6 C 8 12.196 0.239 12.650 5.792E-01 5.676 150 6 C 8 4.055 19.535 7.335 5.792E-01 5.678 151 6 C 8 12.201 19.556 7.324 5.792E-01 5.676 152 6 C 8 4.051 0.168 12.661 5.792E-01 5.676 153 6 C 8 5.053 14.018 1.447 5.792E-01 5.925 154 6 C 8 11.128 5.817 18.430 5.792E-01 5.925 155 6 C 8 5.095 5.679 18.562 5.792E-01 5.926 156 6 C 8 11.104 14.045 1.523 5.792E-01 5.924 157 6 C 8 13.227 8.426 4.156 5.792E-01 5.925 158 6 C 8 3.039 11.241 15.771 5.792E-01 5.925 159 6 C 8 13.421 11.457 15.992 5.792E-01 5.967 160 6 C 8 2.977 8.445 4.205 5.792E-01 5.924 161 6 C 8 2.990 15.552 11.407 5.792E-01 5.925 162 6 C 8 13.273 4.195 8.531 5.792E-01 5.925 163 6 C 8 3.055 4.172 8.588 5.792E-01 5.925 164 6 C 8 13.149 15.494 11.434 5.792E-01 5.933 165 6 C 8 11.113 1.471 14.085 5.792E-01 5.925 166 6 C 8 5.109 18.313 5.870 5.792E-01 5.925 167 6 C 8 11.124 18.321 5.889 5.792E-01 5.924 168 6 C 8 5.069 1.373 14.163 5.792E-01 5.926 169 6 C 8 0.655 14.271 2.468 5.792E-01 5.964 170 6 C 8 15.508 5.499 17.467 5.792E-01 5.965 171 6 C 8 0.635 5.472 17.473 5.792E-01 5.963 172 6 C 8 15.526 14.263 2.503 5.792E-01 5.965 173 6 C 8 8.824 7.530 4.390 5.792E-01 5.965 174 6 C 8 7.463 12.103 15.606 5.792E-01 5.962 175 6 C 8 8.835 12.113 15.618 5.792E-01 5.969 176 6 C 8 7.453 7.533 4.413 5.792E-01 5.965 177 6 C 8 7.451 15.353 12.295 5.792E-01 5.965 178 6 C 8 8.838 4.421 7.584 5.792E-01 5.966 179 6 C 8 7.466 4.411 7.603 5.792E-01 5.964 180 6 C 8 8.823 15.371 12.302 5.792E-01 5.970 181 6 C 8 15.525 2.415 14.371 5.792E-01 5.966 182 6 C 8 0.666 17.375 5.619 5.792E-01 5.965 183 6 C 8 15.538 17.362 5.653 5.792E-01 5.965 184 6 C 8 0.652 2.403 14.356 5.792E-01 5.964 185 6 C 8 -0.039 12.266 2.964 5.792E-01 5.639 186 6 C 8 0.023 7.508 16.998 5.792E-01 5.638 187 6 C 8 8.103 6.966 2.413 5.792E-01 5.640 188 6 C 8 8.126 12.771 17.571 5.792E-01 5.641 189 6 C 8 8.108 17.334 12.920 5.792E-01 5.641 190 6 C 8 8.159 2.414 7.074 5.792E-01 5.640 191 6 C 8 0.000 2.947 12.349 5.792E-01 5.639 192 6 C 8 -0.018 16.810 7.610 5.792E-01 5.640 193 6 C 8 2.515 9.732 4.320 5.792E-01 5.961 194 6 C 8 13.871 10.169 15.809 5.792E-01 5.956 195 6 C 8 2.589 9.950 15.651 5.792E-01 5.965 196 6 C 8 13.667 9.717 4.310 5.792E-01 5.962 197 6 C 8 10.691 5.684 19.724 5.792E-01 5.961 198 6 C 8 5.506 14.115 0.155 5.792E-01 5.963 199 6 C 8 10.648 14.162 0.234 5.792E-01 5.963 200 6 C 8 5.555 5.592 19.852 5.792E-01 5.962 201 6 C 8 5.526 0.083 14.261 5.792E-01 5.962 202 6 C 8 10.683 19.615 5.763 5.792E-01 5.962 203 6 C 8 5.576 19.600 5.777 5.792E-01 5.961 204 6 C 8 10.669 0.178 14.202 5.792E-01 5.962 205 6 C 8 13.714 4.321 9.825 5.792E-01 5.961 206 6 C 8 2.535 15.437 10.118 5.792E-01 5.961 207 6 C 8 13.587 15.366 10.139 5.792E-01 5.966 208 6 C 8 2.594 4.289 9.875 5.792E-01 5.962 209 7 N 8 3.623 13.576 4.647 3.612E-01 7.589 210 7 N 8 12.602 6.251 15.253 3.612E-01 7.590 211 7 N 8 3.667 6.113 15.360 3.612E-01 7.588 212 7 N 8 12.560 13.570 4.703 3.612E-01 7.589 213 7 N 8 11.759 5.277 3.700 3.612E-01 7.589 214 7 N 8 4.492 14.407 16.192 3.612E-01 7.587 215 7 N 8 11.712 14.545 16.290 3.612E-01 7.588 216 7 N 8 4.480 5.291 3.811 3.612E-01 7.587 217 7 N 8 4.481 15.972 14.581 3.612E-01 7.586 218 7 N 8 11.786 3.733 5.333 3.612E-01 7.588 219 7 N 8 4.496 3.719 5.415 3.612E-01 7.587 220 7 N 8 11.723 16.095 14.664 3.612E-01 7.586 221 7 N 8 12.593 4.657 13.669 3.612E-01 7.588 222 7 N 8 3.630 15.145 6.255 3.612E-01 7.588 223 7 N 8 12.565 15.144 6.306 3.612E-01 7.587 224 7 N 8 3.660 4.556 13.740 3.612E-01 7.587 225 7 N 8 4.105 13.005 1.503 3.612E-01 7.588 226 7 N 8 12.088 6.821 18.393 3.612E-01 7.594 227 7 N 8 4.141 6.687 18.506 3.612E-01 7.589 228 7 N 8 12.058 13.036 1.559 3.612E-01 7.588 229 7 N 8 12.259 8.411 3.159 3.612E-01 7.590 230 7 N 8 3.986 11.281 16.786 3.612E-01 7.590 231 7 N 8 12.319 11.416 16.838 3.612E-01 7.587 232 7 N 8 3.953 8.418 3.217 3.612E-01 7.591 233 7 N 8 3.966 16.539 11.439 3.612E-01 7.590 234 7 N 8 12.304 3.201 8.494 3.612E-01 7.589 235 7 N 8 4.010 3.165 8.555 3.612E-01 7.589 236 7 N 8 12.259 16.561 11.488 3.612E-01 7.590 237 7 N 8 12.088 1.510 13.097 3.612E-01 7.590 238 7 N 8 4.138 18.272 6.863 3.612E-01 7.589 239 7 N 8 12.093 18.284 6.883 3.612E-01 7.589 240 7 N 8 4.128 1.427 13.144 3.612E-01 7.590 241 7 N 8 1.088 12.989 2.783 3.612E-01 7.586 242 7 N 8 15.116 6.798 17.163 3.612E-01 7.587 243 7 N 8 1.119 6.744 17.193 3.612E-01 7.586 244 7 N 8 15.084 12.985 2.820 3.612E-01 7.587 245 7 N 8 9.240 7.168 3.114 3.612E-01 7.586 246 7 N 8 7.011 12.522 16.851 3.612E-01 7.584 247 7 N 8 9.258 12.540 16.871 3.612E-01 7.589 248 7 N 8 6.992 7.174 3.153 3.612E-01 7.587 249 7 N 8 6.995 16.605 12.688 3.612E-01 7.585 250 7 N 8 9.280 3.148 7.247 3.612E-01 7.586 251 7 N 8 7.033 3.132 7.278 3.612E-01 7.587 252 7 N 8 9.243 16.635 12.701 3.612E-01 7.583 253 7 N 8 15.108 2.762 13.092 3.612E-01 7.586 254 7 N 8 1.105 17.014 6.887 3.612E-01 7.587 255 7 N 8 15.101 17.002 6.922 3.612E-01 7.586 256 7 N 8 1.112 2.734 13.087 3.612E-01 7.586 257 7 N 8 3.194 10.525 3.403 3.612E-01 7.588 258 7 N 8 13.063 9.313 16.544 3.612E-01 7.588 259 7 N 8 3.247 9.168 16.592 3.612E-01 7.588 260 7 N 8 12.982 10.524 3.411 3.612E-01 7.589 261 7 N 8 11.333 6.538 0.639 3.612E-01 7.589 262 7 N 8 4.885 13.227 19.262 3.612E-01 7.587 263 7 N 8 11.345 13.291 19.323 3.612E-01 7.589 264 7 N 8 4.860 6.479 0.744 3.612E-01 7.587 265 7 N 8 4.863 19.021 13.368 3.612E-01 7.587 266 7 N 8 11.384 0.697 6.612 3.612E-01 7.589 267 7 N 8 4.920 0.673 6.645 3.612E-01 7.588 268 7 N 8 11.343 19.098 13.353 3.612E-01 7.587 269 7 N 8 13.027 3.406 10.613 3.612E-01 7.590 270 7 N 8 3.218 16.354 9.329 3.612E-01 7.589 271 7 N 8 12.982 16.353 9.370 3.612E-01 7.590 272 7 N 8 3.254 3.354 10.663 3.612E-01 7.588 273 6 C 8 11.769 12.193 12.351 5.792E-01 5.769 274 1 H 4 11.842 12.787 11.430 5.000E-01 0.973 275 1 H 4 11.200 12.780 13.098 5.000E-01 0.998 276 1 H 4 11.218 11.260 12.131 5.000E-01 0.994 277 8 O 8 13.113 11.938 12.785 4.535E-01 8.619 278 1 H 4 13.071 11.491 13.661 5.000E-01 0.690 ******************************************************************************* DE(K) 0.000E+00 ENERGY LEVEL SHIFTING 0.00000 TOTAL ENERGY -3.5796506584733E+04 CONVERGENCE ON ENER 8.633E-08 KIN. ENERGY 3.5708211845826E+04 VIR. COEFF. 1.02231112E+00 N. OF SCF CYCLES 16 FERMI ENERGY -0.222E+00 WEIGHT OF F(I) IN F(I+1) 30 SHRINK. FACT.(MONKH.) 1 1 1 SHRINKING FACTOR(GILAT NET) 1 NUMBER OF K POINTS IN THE IBZ 1 CELL VOLUME (A.U.) 42929.060480 ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 17 14 13 NO.OF VECTORS CREATED 6999 STARS 3500 RMAX 415.16898 BOHR TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT gordsh1 TELAPSE 2.85 TCPU 1.11 MATRIX SIZE: P(G) 3557408, F(G) 734535, P(G) IRR 1785168, F(G) IRR 738921 MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 21 CAPPA:IS1 1;IS2 1;IS3 1; K PTS MONK NET 1; SYMMOPS:K SPACE 2;G SPACE 1 CAPPA:IS1 2;IS2 2;IS3 2; K PTS MONK NET 8; SYMMOPS:K SPACE 2;G SPACE 1 ******************************************************************************* RESTART WITH NEW K POINTS NET ******************************************************************************* POINTS IN THE IBZ 8 POINTS(GILAT NET) 8 SHRINK FACTORS(MONK.) 2 2 2 SHRINK FACTOR(GILAT) 2 ******************************************************************************* *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 2) 1-R( 0 0 0) 2-R( 1 0 0) 3-R( 0 1 0) 4-R( 1 1 0) 5-R( 0 0 1) 6-R( 1 0 1) 7-R( 0 1 1) 8-R( 1 1 1) FERMI ENERGY AND DENSITY MATRIX CALCULATION ON COMPUTED EIGENVECTORS DENSITY MATRIX AT SCF CYCLE ( 16+1) INSULATING STATE TOP OF VALENCE BANDS - BAND 809; K 1; EIG -2.2164816E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 810; K 5; EIG 8.8932617E-03 AU INDIRECT ENERGY BAND GAP: 6.2734 eV BOTTOM OF VIRTUAL BANDS - BAND 810; K 1; EIG 8.8934223E-03 AU CORE DENSITY MATRIX CALCULATION TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NEWK TELAPSE 1498.64 TCPU 1491.63 ############################################################################### TOTAL AND PROJECTED DENSITY OF STATES - FOURIER LEGENDRE METHOD FROM BAND 500 TO BAND 900 ENERGY RANGE -0.53133E+00 0.11021E+00 ############################################################################### NUMBER OF LEGENDRE POLYNOMIALS 12 NUMBER OF SYMMETRIZED PWS FOR EXPANSION 8 NUMBER OF K POINTS OF SECONDARY NET 8 NUMBER OF PROJECTIONS 4 NUMBER OF ENERGY POINTS 398 *** PROJECTION 1 ATOMIC ORBITALS 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 *** PROJECTION 2 ATOMIC ORBITALS 641 642 643 644 645 646 *** PROJECTION 3 ATOMIC ORBITALS 1217121812191220122112221223122412251226 12271228122912301231123212331234 *** PROJECTION 4 ATOMIC ORBITALS 2945294629472948294929502951295229532954 29552956295729582959296029612962 BAND INTEGRATED DOSS PER PROJECTION AND TOTAL 1 2 3 4 T 500 0.07735 0.02754 0.04357 0.07296 2.00000 501 0.00000 0.00000 0.00000 0.00000 2.00000 502 0.00219 0.00000 0.00001 0.00002 2.00000 503 0.00315 0.00000 0.00001 0.00004 2.00000 504 0.02234 0.00001 0.00008 0.00022 2.00000 505 0.03140 0.00004 0.00016 0.00044 2.00000 506 0.09867 0.00005 0.00065 0.00179 2.00000 507 0.05000 0.00005 0.00024 0.00063 2.00000 508 0.11782 0.00007 0.00044 0.00104 2.00000 509 0.10648 0.00005 0.00072 0.00195 2.00000 510 0.14900 0.00008 0.00169 0.00483 2.00000 511 0.19371 0.00014 0.00173 0.00471 2.00000 512 0.19916 0.00014 0.00241 0.00672 2.00000 513 0.25596 0.00015 0.00241 0.00662 2.00000 514 0.14949 0.00007 0.00069 0.00176 2.00000 515 0.22244 0.00012 0.00178 0.00401 2.00000 516 0.05849 0.00013 0.00053 0.00113 2.00000 517 0.10280 0.00009 0.00095 0.00204 2.00000 518 0.10233 0.00010 0.00087 0.00182 2.00000 519 0.08435 0.00012 0.00062 0.00165 2.00000 520 0.06648 0.00009 0.00094 0.00277 2.00000 521 0.08168 0.00021 0.00047 0.00108 2.00000 522 0.07669 0.00039 0.00085 0.00224 2.00000 523 0.11213 0.00063 0.00131 0.00273 2.00000 524 0.08863 0.00036 0.00086 0.00267 2.00000 525 0.09390 0.00104 0.00148 0.00360 2.00000 526 0.07148 0.00026 0.00120 0.00300 2.00000 527 0.08816 0.00028 0.00164 0.00453 2.00000 528 0.05517 0.00023 0.00092 0.00226 2.00000 529 0.05587 0.00011 0.00092 0.00261 2.00000 530 0.09499 0.00015 0.00127 0.00352 2.00000 531 0.07996 0.00015 0.00156 0.00362 2.00000 532 0.12043 0.00007 0.00096 0.00277 2.00000 533 0.09553 0.00016 0.00094 0.00227 2.00000 534 0.07218 0.00006 0.00082 0.00190 2.00000 535 0.08376 0.00008 0.00140 0.00346 2.00000 536 0.21608 0.00012 0.00355 0.00802 2.00000 537 0.17904 0.00013 0.00289 0.00701 2.00000 538 0.11516 0.00011 0.00197 0.00440 2.00000 539 0.11711 0.00027 0.00141 0.00336 2.00000 540 0.07816 0.00012 0.00108 0.00234 2.00000 541 0.12464 0.00008 0.00103 0.00351 2.00000 542 0.13402 0.00006 0.00073 0.00275 2.00000 543 0.07818 0.00011 0.00072 0.00196 2.00000 544 0.06290 0.00013 0.00056 0.00148 2.00000 545 0.10677 0.00002 0.00072 0.00122 2.00000 546 0.04087 0.00006 0.00064 0.00106 2.00000 547 0.03968 0.00011 0.00046 0.00057 2.00000 548 0.10607 0.00007 0.00054 0.00069 2.00000 549 0.06846 0.00009 0.00035 0.00091 2.00000 550 0.05361 0.00006 0.00028 0.00048 2.00000 551 0.07717 0.00006 0.00040 0.00058 2.00000 552 0.05944 0.00009 0.00025 0.00048 2.00000 553 0.25445 0.00120 0.00229 0.00311 2.00000 554 0.52102 0.00131 0.00268 0.00402 2.00000 555 0.05241 0.00004 0.00018 0.00031 2.00000 556 0.02574 0.00004 0.00014 0.00024 2.00000 557 0.05280 0.00033 0.00054 0.00078 2.00000 558 0.06446 0.00071 0.00246 0.00329 2.00000 559 0.06347 0.00019 0.00033 0.00054 2.00000 560 0.09334 0.00050 0.00071 0.00140 2.00000 561 0.27594 0.00215 0.00275 0.00292 2.00000 562 0.05626 0.00018 0.00042 0.00109 2.00000 563 0.07793 0.00039 0.00062 0.00136 2.00000 564 0.05958 0.00060 0.00063 0.00143 2.00000 565 0.11335 0.00106 0.00119 0.00350 2.00000 566 0.14105 0.00046 0.00052 0.00139 2.00000 567 0.04515 0.00039 0.00056 0.00156 2.00000 568 0.06613 0.00111 0.00108 0.00236 2.00000 569 0.11322 0.00058 0.00056 0.00130 2.00000 570 0.07551 0.00082 0.00082 0.00238 2.00000 571 0.09951 0.00125 0.00115 0.00311 2.00000 572 0.09326 0.00071 0.00081 0.00256 2.00000 573 0.13091 0.00065 0.00077 0.00242 2.00000 574 0.11887 0.00062 0.00060 0.00188 2.00000 575 0.10700 0.00057 0.00054 0.00237 2.00000 576 0.04124 0.00045 0.00029 0.00105 2.00000 577 0.05951 0.00078 0.00074 0.00200 2.00000 578 0.07971 0.00102 0.00075 0.00306 2.00000 579 0.07157 0.00024 0.00066 0.00171 2.00000 580 0.10467 0.00100 0.00078 0.00287 2.00000 581 0.12373 0.00215 0.00161 0.00619 2.00000 582 0.00016 0.00001 0.00002 0.00005 2.00000 583 0.00034 0.00001 0.00004 0.00009 2.00000 584 0.00021 0.00000 0.00003 0.00006 2.00000 585 0.00099 0.00012 0.00032 0.00060 2.00000 586 0.00170 0.00016 0.00067 0.00106 2.00000 587 0.00517 0.00096 0.01094 0.01460 2.00000 588 0.00751 0.00301 0.00583 0.00617 2.00000 589 0.00407 0.00258 0.00458 0.00430 2.00000 590 0.00458 0.00094 0.00180 0.00246 2.00000 591 0.00657 0.00156 0.00337 0.00373 2.00000 592 0.00553 0.00348 0.00470 0.00494 2.00000 593 0.00680 0.00234 0.00412 0.00561 2.00000 594 0.00342 0.00231 0.01428 0.01723 2.00000 595 0.00293 0.00234 0.01228 0.01556 2.00000 596 0.00421 0.00080 0.00646 0.00874 2.00000 597 0.00490 0.00124 0.01617 0.02176 2.00000 598 0.00335 0.00115 0.00837 0.01191 2.00000 599 0.00254 0.00142 0.00804 0.01031 2.00000 600 0.00491 0.00192 0.00642 0.00785 2.00000 601 0.00670 0.00596 0.00582 0.00550 2.00000 602 0.00490 0.00372 0.01153 0.01297 2.00000 603 0.01260 0.00377 0.00832 0.01062 2.00000 604 0.00670 0.00180 0.00660 0.00814 2.00000 605 0.00470 0.00151 0.00608 0.00748 2.00000 606 0.00380 0.00077 0.00244 0.00285 2.00000 607 0.00898 0.00192 0.00455 0.00538 2.00000 608 0.00899 0.00152 0.00212 0.00192 2.00000 609 0.00442 0.00026 0.00200 0.00301 2.00000 610 0.00306 0.00139 0.00225 0.00285 2.00000 611 0.00661 0.00116 0.00217 0.00301 2.00000 612 0.00448 0.00055 0.00491 0.00628 2.00000 613 0.00702 0.00030 0.00169 0.00216 2.00000 614 0.00382 0.00026 0.00290 0.00422 2.00000 615 0.00490 0.00057 0.00234 0.00334 2.00000 616 0.00405 0.00071 0.00225 0.00396 2.00000 617 0.00457 0.00068 0.00360 0.00402 2.00000 618 0.00728 0.00194 0.00385 0.00445 2.00000 619 0.00389 0.00041 0.00277 0.00576 2.00000 620 0.00889 0.00123 0.00414 0.00560 2.00000 621 0.01037 0.00087 0.00484 0.00704 2.00000 622 0.00902 0.00100 0.00262 0.00257 2.00000 623 0.01194 0.00060 0.00328 0.00550 2.00000 624 0.00694 0.00029 0.00274 0.00276 2.00000 625 0.00498 0.00012 0.00267 0.00342 2.00000 626 0.00962 0.00009 0.00164 0.00363 2.00000 627 0.00703 0.00016 0.00247 0.00420 2.00000 628 0.00452 0.00018 0.00312 0.00571 2.00000 629 0.00567 0.00030 0.00620 0.01238 2.00000 630 0.00630 0.00041 0.00777 0.01600 2.00000 631 0.00700 0.00027 0.00862 0.01592 2.00000 632 0.00377 0.00033 0.00566 0.00884 2.00000 633 0.00417 0.00036 0.00427 0.00830 2.00000 634 0.00577 0.00053 0.00965 0.01379 2.00000 635 0.00593 0.00043 0.01095 0.01428 2.00000 636 0.00568 0.00021 0.00815 0.01245 2.00000 637 0.00551 0.00019 0.00438 0.00704 2.00000 638 0.00683 0.00025 0.00559 0.00731 2.00000 639 0.00639 0.00050 0.02225 0.03883 2.00000 640 0.00372 0.00028 0.01462 0.02458 2.00000 641 0.00382 0.00046 0.01611 0.02427 2.00000 642 0.01063 0.00074 0.02635 0.03926 2.00000 643 0.00386 0.00033 0.01183 0.01851 2.00000 644 0.00397 0.00039 0.00844 0.01266 2.00000 645 0.00664 0.00064 0.01447 0.02059 2.00000 646 0.00906 0.00026 0.00991 0.01416 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766.00000 0.08448 2.38870 10.08021 1.43415 0.64347 1.43490 2.80443 3.46351 3.94917 572.50856 766.24251 0.08609 6.43462 10.09051 1.88647 0.64680 2.71893 2.81008 12.00345 3.96352 830.02927 767.61365 0.08770 1.62486 10.09546 0.97158 0.64959 0.68500 2.81099 0.02941 3.97013 453.25660 768.84013 0.08931 4.77809 10.10147 7.07267 0.65729 4.52788 2.81249 2.85702 3.98196 -197.54919 770.45128 0.09091 3.49816 10.10553 1.27197 0.65989 3.53805 2.81570 7.36814 3.99529 1540.62809 772.34558 0.09252 2.67210 10.10776 4.49533 0.66089 0.91207 2.81755 7.86739 4.00035 1121.19855 773.38687 0.09413 1.81205 10.11087 -3.04232 0.66749 1.63451 2.81932 2.33732 4.00661 174.67685 774.72631 0.09574 0.25177 10.11241 1.89834 0.66892 -0.36183 2.81929 0.40337 4.01020 469.31733 775.69713 0.09735 3.12831 10.11329 10.76723 0.67865 -2.11605 2.81907 -4.26728 4.02068 2319.96269 777.19222 0.09895 -0.97090 10.11375 7.75499 0.69098 -1.80246 2.81678 4.60803 4.03261 1029.92660 779.94584 0.10056 1.04720 10.11463 0.86001 0.69637 -0.07698 2.81582 -0.56088 4.03682 238.30120 781.02861 0.10217 4.73214 10.11709 6.68933 0.69982 1.49532 2.81663 7.62961 4.03928 2244.32334 782.39893 0.10378 4.90033 10.12280 17.23698 0.71058 0.95956 2.81911 8.92865 4.05076 2482.61248 784.82055 0.10538 8.64045 10.12772 44.22871 0.73315 1.04445 2.81943 17.42187 4.05975 6145.21582 787.75088 0.10699 14.76345 10.13308 85.73859 0.76606 4.80743 2.81975 27.43257 4.07228 9557.34139 792.22127 0.10860 10.09702 10.14289 91.22721 0.83030 6.07564 2.82314 19.97134 4.09001 7173.17260 797.73364 0.11021 0.85160 10.14408 35.82558 0.91454 2.12195 2.82825 4.60231 4.09920 2031.48661 802.00000 0.11182 0.00000 10.14408 0.00000 0.91454 0.00000 2.82825 0.00000 4.09920 0.00000 802.00000 *** ENERGY PROJECTED DENSITY OF STATES - FULL SCALE = 2102.94530 AU -0.52731 4 -0.52088 4 -0.51445 4 -0.50802 4 -0.50159 4 -0.49515 4 -0.48872 4 -0.48229 4 -0.47586 3 4 1 -0.46943 3 4 1 -0.46300 24 1 -0.45657 4 1 -0.45013 4 1 -0.44370 4 -0.43727 4 -0.43084 4 -0.42441 | 2 1 3 4 -0.41798 |2 31 4 -0.41155 | 2 1 4 -0.40511 1423 -0.39868 4 -0.39225 314 -0.38582 4 -0.37939 4 -0.37296 4 -0.36652 4 -0.36009 4 -0.35366 4 -0.34723 4 -0.34080 4 -0.33437 3 14 -0.32794 3 41 -0.32150 34 -0.31507 34 -0.30864 3 41 -0.30221 3 14 -0.29578 34 -0.28935 4 -0.28292 4 -0.27648 3 1 4 -0.27005 3 1 4 -0.26362 34 -0.25719 4 -0.25076 4 -0.24433 4 -0.23790 4 -0.23146 4 -0.22503 24 3 -0.21860 43 -0.21217 4 -0.20574 4 -0.19931 4 -0.19288 4 -0.18644 4 -0.18001 4 -0.17358 4 -0.16715 4 -0.16072 4 -0.15429 4 -0.14785 4 -0.14142 4 -0.13499 4 -0.12856 4 -0.12213 4 -0.11570 4 -0.10927 4 -0.10283 4 -0.09640 4 -0.08997 4 -0.08354 4 -0.07711 4 -0.07068 4 -0.06425 4 -0.05781 4 -0.05138 4 -0.04495 4 -0.03852 4 -0.03209 4 -0.02566 4 -0.01923 4 -0.01279 4 -0.00636 4 0.00007 4 0.00650 4 0.01293 4 0.01936 21 4 3 0.02579 2 4 3 0.03223 4 0.03866 234 0.04509 3 4 0.05152 4 0.05795 4 0.06438 4 0.07082 4 0.07725 4 0.08368 4 0.09011 4 0.09654 4 0.10297 4 *** ENERGY TOTAL DENSITY OF STATES - FULL SCALE = 63330.41722 AU -0.52731 T -0.52088 T -0.51445 T -0.50802 T -0.50159 T -0.49515 T -0.48872 T -0.48229 T -0.47586 | T -0.46943 | T -0.46300 | T -0.45657 | T -0.45013 | T -0.44370 T -0.43727 T -0.43084 | T -0.42441 | T -0.41798 | T -0.41155 | T -0.40511 | T -0.39868 | T -0.39225 | T -0.38582 | T -0.37939 T -0.37296 T -0.36652 T -0.36009 T -0.35366 T -0.34723 T -0.34080 |T -0.33437 | T -0.32794 | T -0.32150 | T -0.31507 | T -0.30864 | T -0.30221 | T -0.29578 | T -0.28935 T -0.28292 T -0.27648 | T -0.27005 | T -0.26362 |T -0.25719 T -0.25076 T -0.24433 T -0.23790 T -0.23146 | T -0.22503 | T -0.21860 | T -0.21217 T -0.20574 T -0.19931 T -0.19288 T -0.18644 T -0.18001 T -0.17358 T -0.16715 T -0.16072 T -0.15429 T -0.14785 T -0.14142 T -0.13499 T -0.12856 T -0.12213 T -0.11570 T -0.10927 T -0.10283 T -0.09640 T -0.08997 T -0.08354 T -0.07711 T -0.07068 T -0.06425 T -0.05781 T -0.05138 T -0.04495 T -0.03852 T -0.03209 T -0.02566 T -0.01923 T -0.01279 T -0.00636 T 0.00007 T 0.00650 T 0.01293 | T 0.01936 | T 0.02579 | T 0.03223 T 0.03866 | T 0.04509 | T 0.05152 | T 0.05795 T 0.06438 T 0.07082 |T 0.07725 |T 0.08368 T 0.09011 |T 0.09654 |T 0.10297 | T 402 DATA WRITTEN ON UNIT 25 WITH THE FOLLOWING HEADER : -%-0DOSS 1 40 0 0 0 0 402 DATA WRITTEN ON UNIT 25 WITH THE FOLLOWING HEADER : -%-0DOSS 2 6 0 0 0 0 402 DATA WRITTEN ON UNIT 25 WITH THE FOLLOWING HEADER : -%-0DOSS 3 18 0 0 0 0 402 DATA WRITTEN ON UNIT 25 WITH THE FOLLOWING HEADER : -%-0DOSS 4 18 0 0 0 0 402 DATA WRITTEN ON UNIT 25 WITH THE FOLLOWING HEADER : -%-0DOSS 5 4156 0 0 0 0 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DOSS TELAPSE 1499.00 TCPU 1491.94 ERROR **** F90MAIN3 **** KEYWORD -1 277 NOT ALLOWED Abort(1) on node 3 (rank 3 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3 Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 Abort(1) on node 7 (rank 7 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7 Abort(1) on node 45 (rank 45 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 45 Abort(1) on node 48 (rank 48 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 48 Abort(1) on node 49 (rank 49 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 49 Abort(1) on node 52 (rank 52 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 52 Abort(1) on node 55 (rank 55 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 55 Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Abort(1) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 Abort(1) on node 2 (rank 2 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 Abort(1) on node 5 (rank 5 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5 Abort(1) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 Abort(1) on node 8 (rank 8 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8 Abort(1) on node 9 (rank 9 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 9 Abort(1) on node 10 (rank 10 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10 Abort(1) on node 11 (rank 11 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 11 Abort(1) on node 12 (rank 12 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 12 Abort(1) on node 13 (rank 13 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 13 Abort(1) on node 14 (rank 14 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 14 Abort(1) on node 17 (rank 17 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 17 Abort(1) on node 18 (rank 18 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 18 Abort(1) on node 19 (rank 19 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 19 Abort(1) on node 21 (rank 21 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 21 Abort(1) on node 22 (rank 22 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 22 Abort(1) on node 24 (rank 24 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 24 Abort(1) on node 25 (rank 25 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 25 Abort(1) on node 26 (rank 26 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 26 Abort(1) on node 27 (rank 27 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 27 Abort(1) on node 28 (rank 28 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 28 Abort(1) on node 29 (rank 29 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 29 Abort(1) on node 30 (rank 30 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 30 Abort(1) on node 31 (rank 31 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 31 Abort(1) on node 32 (rank 32 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 32 Abort(1) on node 33 (rank 33 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 33 Abort(1) on node 34 (rank 34 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 34 Abort(1) on node 35 (rank 35 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 35 Abort(1) on node 36 (rank 36 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 36 Abort(1) on node 38 (rank 38 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 38 Abort(1) on node 39 (rank 39 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 39 Abort(1) on node 44 (rank 44 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 44 Abort(1) on node 47 (rank 47 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 47 Abort(1) on node 50 (rank 50 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 50 Abort(1) on node 51 (rank 51 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 51 Abort(1) on node 53 (rank 53 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 53 Abort(1) on node 54 (rank 54 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 54 2025-04-08 12:10:48,879 ERROR root MainThread main: exitcode 1 > 0; cmd ['mpirun', '--file=/dodrio/scratch/users/vsc46215/.mympirun_18q60v/11369171_20250408_114548/mpdboot', '--machinefile', '/dodrio/scratch/users/vsc46215/.mympirun_18q60v/11369171_20250408_114548/nodes', '-rmk', 'slurm', '-bootstrap', 'slurm', '-genv', 'MKL_NUM_THREADS', '1', '-genv', 'MODULEPATH', '/readonly/dodrio/apps/RHEL8/zen3-ib/modules/all:/etc/modulefiles/vsc', '-genv', 'LOADEDMODULES', 'env/vsc/dodrio/cpu_milan:env/slurm/dodrio/cpu_milan:env/software/dodrio/cpu_milan:cluster/dodrio/cpu_milan:vsc-mympirun/5.4.0:GCCcore/13.2.0:zlib/1.2.13-GCCcore-13.2.0:binutils/2.40-GCCcore-13.2.0:intel-compilers/2023.2.1:numactl/2.0.16-GCCcore-13.2.0:UCX/1.15.0-GCCcore-13.2.0:impi/2021.10.0-intel-compilers-2023.2.1:imkl/2023.2.0:iimpi/2023b:imkl-FFTW/2023.2.0-iimpi-2023b:intel/2023b:CRYSTAL23/1.0.1-intel-2023b', '-genv', 'MODULESHOME', '/usr/share/lmod/lmod', '-genv', 'I_MPI_FALLBACK_DEVICE', '0', '-genv', 'I_MPI_DAT_LIBRARY', 'libdat2.so', '-genv', 'I_MPI_NETMASK', '10.143.32.0/255.255.240.0', '-genv', 'I_MPI_PIN', '1', '-genv', 'I_MPI_FALLBACK', 'disable', '-genv', 'I_MPI_FABRICS', 'shm:dapl', '-genv', 'I_MPI_DAPL_SCALABLE_PROGRESS', '0', '-np', '64', '-envlist', 'LD_LIBRARY_PATH,PATH,PYTHONPATH,I_MPI_DEBUG,I_MPI_ADJUST_BCAST,I_MPI_ROOT,I_MPI_TMPDIR,FI_PROVIDER_PATH,MKL_EXAMPLES,OMP_PROC_BIND,OMP_NUM_THREADS,UCX_TLS', 'Pproperties']