Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Zn hcp Tersoff_LAMMPS_Erhart_Juslin_Goy_Nordlund_Mueller_Albe_ZnO__MO_616776018688_001 [2.66489585331, 4.54744890827] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.32447927 0. 0. ] [-6.66223963 11.53933754 0. ] [ 0. 0. 22.73724454]] Unrelaxed Cell Vector: [13.32447926655, -6.662239633275, 11.539337537031344, 0.0, 0.0, 22.737244541349998] Unrelaxed Cell Energy: -327.89954137 Energy of Unrelaxed Cell With Vacancy: -327.89954137 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:55 -326.282946 0.2554 FIRE: 1 22:16:55 -326.288102 0.2168 FIRE: 2 22:16:55 -326.295402 0.1464 FIRE: 3 22:16:55 -326.300941 0.0585 FIRE: 4 22:16:55 -326.302992 0.0583 FIRE: 5 22:16:55 -326.302706 0.0684 FIRE: 6 22:16:55 -326.302896 0.0648 FIRE: 7 22:16:55 -326.303239 0.0579 FIRE: 8 22:16:55 -326.303671 0.0481 FIRE: 9 22:16:55 -326.304109 0.0363 FIRE: 10 22:16:55 -326.304478 0.0239 FIRE: 11 22:16:55 -326.304720 0.0139 FIRE: 12 22:16:55 -326.304819 0.0152 FIRE: 13 22:16:55 -326.304801 0.0194 FIRE: 14 22:16:55 -326.304807 0.0190 FIRE: 15 22:16:55 -326.304818 0.0182 FIRE: 16 22:16:55 -326.304834 0.0170 FIRE: 17 22:16:55 -326.304853 0.0154 FIRE: 18 22:16:55 -326.304875 0.0139 FIRE: 19 22:16:55 -326.304898 0.0125 FIRE: 20 22:16:55 -326.304921 0.0109 FIRE: 21 22:16:55 -326.304944 0.0090 FIRE: 22 22:16:55 -326.304966 0.0067 FIRE: 23 22:16:55 -326.304985 0.0042 FIRE: 24 22:16:55 -326.304997 0.0038 FIRE: 25 22:16:55 -326.305005 0.0068 FIRE: 26 22:16:55 -326.305011 0.0089 FIRE: 27 22:16:55 -326.305017 0.0098 FIRE: 28 22:16:55 -326.305029 0.0092 FIRE: 29 22:16:55 -326.305047 0.0072 FIRE: 30 22:16:55 -326.305067 0.0053 FIRE: 31 22:16:55 -326.305082 0.0035 FIRE: 32 22:16:55 -326.305087 0.0050 FIRE: 33 22:16:55 -326.305088 0.0048 FIRE: 34 22:16:55 -326.305090 0.0043 FIRE: 35 22:16:55 -326.305091 0.0036 FIRE: 36 22:16:55 -326.305093 0.0027 FIRE: 37 22:16:55 -326.305095 0.0018 FIRE: 38 22:16:55 -326.305097 0.0015 FIRE: 39 22:16:55 -326.305098 0.0015 FIRE: 40 22:16:55 -326.305098 0.0017 FIRE: 41 22:16:55 -326.305098 0.0023 FIRE: 42 22:16:55 -326.305098 0.0022 FIRE: 43 22:16:55 -326.305098 0.0021 FIRE: 44 22:16:55 -326.305099 0.0020 FIRE: 45 22:16:55 -326.305099 0.0019 FIRE: 46 22:16:55 -326.305099 0.0017 FIRE: 47 22:16:55 -326.305099 0.0015 FIRE: 48 22:16:55 -326.305099 0.0013 FIRE: 49 22:16:55 -326.305100 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.281527 Iterations: 238 Function evaluations: 467 Current VFE: -4.28152705797 Energy of Supercell: -327.89954137 Unrelaxed Cell Volume: 3495.98012657 Current Relaxed Cell Volume: 3469.37876169 Current Relaxation Volume: 26.6013648829 Current Cell: [[ 1.34976347e+01 0.00000000e+00 0.00000000e+00] [-6.74881736e+00 1.16892946e+01 0.00000000e+00] [ 1.53005223e-04 6.56462647e-06 2.19890134e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:16:59 -330.869470 0.1731 FIRE: 1 22:16:59 -330.872016 0.1398 FIRE: 2 22:16:59 -330.875471 0.0851 FIRE: 3 22:16:59 -330.877844 0.0517 FIRE: 4 22:16:59 -330.878424 0.0805 FIRE: 5 22:16:59 -330.878543 0.0759 FIRE: 6 22:16:59 -330.878753 0.0669 FIRE: 7 22:16:59 -330.879009 0.0542 FIRE: 8 22:16:59 -330.879255 0.0391 FIRE: 9 22:16:59 -330.879443 0.0234 FIRE: 10 22:16:59 -330.879548 0.0192 FIRE: 11 22:16:59 -330.879581 0.0249 FIRE: 12 22:16:59 -330.879585 0.0246 FIRE: 13 22:16:59 -330.879592 0.0240 FIRE: 14 22:16:59 -330.879602 0.0232 FIRE: 15 22:16:59 -330.879616 0.0221 FIRE: 16 22:16:59 -330.879631 0.0208 FIRE: 17 22:16:59 -330.879647 0.0193 FIRE: 18 22:16:59 -330.879665 0.0176 FIRE: 19 22:16:59 -330.879685 0.0155 FIRE: 20 22:16:59 -330.879707 0.0132 FIRE: 21 22:16:59 -330.879729 0.0104 FIRE: 22 22:16:59 -330.879751 0.0096 FIRE: 23 22:16:59 -330.879773 0.0103 FIRE: 24 22:16:59 -330.879794 0.0112 FIRE: 25 22:16:59 -330.879815 0.0117 FIRE: 26 22:16:59 -330.879838 0.0112 FIRE: 27 22:16:59 -330.879861 0.0093 FIRE: 28 22:16:59 -330.879881 0.0056 FIRE: 29 22:16:59 -330.879892 0.0019 FIRE: 30 22:16:59 -330.879890 0.0051 FIRE: 31 22:16:59 -330.879890 0.0049 FIRE: 32 22:16:59 -330.879891 0.0046 FIRE: 33 22:16:59 -330.879892 0.0041 FIRE: 34 22:16:59 -330.879894 0.0035 FIRE: 35 22:16:59 -330.879895 0.0028 FIRE: 36 22:16:59 -330.879897 0.0021 FIRE: 37 22:16:59 -330.879898 0.0015 FIRE: 38 22:16:59 -330.879900 0.0014 FIRE: 39 22:16:59 -330.879901 0.0014 FIRE: 40 22:16:59 -330.879902 0.0017 FIRE: 41 22:16:59 -330.879903 0.0019 FIRE: 42 22:16:59 -330.879904 0.0017 FIRE: 43 22:16:59 -330.879904 0.0011 FIRE: 44 22:16:59 -330.879904 0.0006 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.291985 Iterations: 218 Function evaluations: 428 Current VFE: -4.29198450044 Energy of Supercell: -327.89954137 Unrelaxed Cell Volume: 3495.98012657 Current Relaxed Cell Volume: 3469.36158955 Current Relaxation Volume: 26.6185370206 Current Cell: [[ 1.34980967e+01 0.00000000e+00 0.00000000e+00] [-6.74904842e+00 1.16896949e+01 0.00000000e+00] [ 1.51493040e-04 6.74155994e-06 2.19873988e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:03 -330.879928 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.291985 Iterations: 225 Function evaluations: 446 Step Time Energy fmax FIRE: 0 22:17:07 -330.879928 0.0010 FIRE: 1 22:17:07 -330.879928 0.0009 FIRE: 2 22:17:07 -330.879928 0.0007 FIRE: 3 22:17:07 -330.879928 0.0006 FIRE: 4 22:17:07 -330.879929 0.0005 FIRE: 5 22:17:07 -330.879929 0.0004 FIRE: 6 22:17:07 -330.879929 0.0002 FIRE: 7 22:17:07 -330.879929 0.0002 FIRE: 8 22:17:07 -330.879929 0.0002 FIRE: 9 22:17:07 -330.879929 0.0002 FIRE: 10 22:17:07 -330.879929 0.0002 FIRE: 11 22:17:07 -330.879929 0.0002 FIRE: 12 22:17:07 -330.879929 0.0002 FIRE: 13 22:17:08 -330.879929 0.0001 FIRE: 14 22:17:08 -330.879929 0.0001 FIRE: 15 22:17:08 -330.879929 0.0001 FIRE: 16 22:17:08 -330.879929 0.0001 FIRE: 17 22:17:08 -330.879929 0.0001 FIRE: 18 22:17:08 -330.879929 0.0001 FIRE: 19 22:17:08 -330.879929 0.0001 Optimization terminated successfully. Current function value: -4.291985 Iterations: 267 Function evaluations: 569 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -4.29198549693 Vacancy Formation Energy (unrelaxed): 0.30499711133 Unrelaxed Cell Volume: 3495.98012657 Relaxed Cell Volume: 3469.36158955 Relaxation Volume: 26.6185370206 Relaxed Cell Vector: [13.49809976111256, -6.749049779569759, 11.689697295511117, 6.332118337472031e-07, 1.1198721869084345e-05, 21.9873875388588] Unrelaxed Cell Vector: [13.32447926655, -6.662239633275, 11.539337537031344, 0.0, 0.0, 22.737244541349998] Relaxed Cell: [[ 1.34980998e+01 0.00000000e+00 0.00000000e+00] [-6.74904978e+00 1.16896973e+01 0.00000000e+00] [ 6.33211834e-07 1.11987219e-05 2.19873875e+01]] Unrelaxed Cell: [[13.32447927 0. 0. ] [-6.66223963 11.53933754 0. ] [ 0. 0. 22.73724454]] Supercell Size: 6 Unrelaxed Cell: [[15.98937512 0. 0. ] [-7.99468756 13.84720504 0. ] [ 0. 0. 27.28469345]] Unrelaxed Cell Vector: [15.98937511986, -7.99468755993, 13.847205044437613, 0.0, 0.0, 27.28469344962] Unrelaxed Cell Energy: -566.610407487 Energy of Unrelaxed Cell With Vacancy: -566.610407487 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:15 -564.993812 0.2554 FIRE: 1 22:17:15 -564.998968 0.2168 FIRE: 2 22:17:15 -565.006269 0.1464 FIRE: 3 22:17:15 -565.011820 0.0586 FIRE: 4 22:17:15 -565.013962 0.0584 FIRE: 5 22:17:15 -565.013971 0.0692 FIRE: 6 22:17:15 -565.014189 0.0656 FIRE: 7 22:17:15 -565.014585 0.0586 FIRE: 8 22:17:15 -565.015085 0.0487 FIRE: 9 22:17:15 -565.015600 0.0369 FIRE: 10 22:17:15 -565.016040 0.0244 FIRE: 11 22:17:16 -565.016337 0.0140 FIRE: 12 22:17:16 -565.016466 0.0154 FIRE: 13 22:17:16 -565.016449 0.0183 FIRE: 14 22:17:16 -565.016455 0.0179 FIRE: 15 22:17:16 -565.016466 0.0171 FIRE: 16 22:17:16 -565.016482 0.0164 FIRE: 17 22:17:16 -565.016501 0.0154 FIRE: 18 22:17:16 -565.016523 0.0142 FIRE: 19 22:17:16 -565.016546 0.0128 FIRE: 20 22:17:16 -565.016569 0.0116 FIRE: 21 22:17:16 -565.016593 0.0100 FIRE: 22 22:17:16 -565.016616 0.0082 FIRE: 23 22:17:16 -565.016636 0.0061 FIRE: 24 22:17:16 -565.016651 0.0049 FIRE: 25 22:17:16 -565.016662 0.0078 FIRE: 26 22:17:16 -565.016670 0.0098 FIRE: 27 22:17:16 -565.016680 0.0106 FIRE: 28 22:17:16 -565.016695 0.0099 FIRE: 29 22:17:16 -565.016717 0.0077 FIRE: 30 22:17:16 -565.016741 0.0043 FIRE: 31 22:17:16 -565.016761 0.0027 FIRE: 32 22:17:16 -565.016770 0.0057 FIRE: 33 22:17:16 -565.016770 0.0074 FIRE: 34 22:17:16 -565.016771 0.0070 FIRE: 35 22:17:16 -565.016774 0.0062 FIRE: 36 22:17:16 -565.016777 0.0051 FIRE: 37 22:17:16 -565.016781 0.0038 FIRE: 38 22:17:16 -565.016784 0.0023 FIRE: 39 22:17:16 -565.016786 0.0012 FIRE: 40 22:17:16 -565.016787 0.0015 FIRE: 41 22:17:16 -565.016787 0.0024 FIRE: 42 22:17:16 -565.016787 0.0024 FIRE: 43 22:17:16 -565.016787 0.0023 FIRE: 44 22:17:16 -565.016788 0.0021 FIRE: 45 22:17:16 -565.016788 0.0020 FIRE: 46 22:17:16 -565.016788 0.0018 FIRE: 47 22:17:16 -565.016789 0.0015 FIRE: 48 22:17:16 -565.016789 0.0013 FIRE: 49 22:17:16 -565.016789 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7.606887 Iterations: 220 Function evaluations: 457 Current VFE: -7.60688726387 Energy of Supercell: -566.610407487 Unrelaxed Cell Volume: 6041.05365872 Current Relaxed Cell Volume: 5996.62202708 Current Relaxation Volume: 44.4316316361 Current Cell: [[ 1.61988013e+01 0.00000000e+00 0.00000000e+00] [-8.09940040e+00 1.40285733e+01 0.00000000e+00] [-1.55502514e-06 1.66351675e-04 2.63882320e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:26 -572.905697 0.1727 FIRE: 1 22:17:26 -572.908347 0.1394 FIRE: 2 22:17:26 -572.911966 0.0849 FIRE: 3 22:17:26 -572.914505 0.0527 FIRE: 4 22:17:26 -572.915219 0.0819 FIRE: 5 22:17:26 -572.915344 0.0772 FIRE: 6 22:17:26 -572.915568 0.0681 FIRE: 7 22:17:26 -572.915841 0.0554 FIRE: 8 22:17:26 -572.916107 0.0401 FIRE: 9 22:17:26 -572.916317 0.0244 FIRE: 10 22:17:26 -572.916444 0.0197 FIRE: 11 22:17:26 -572.916498 0.0255 FIRE: 12 22:17:26 -572.916518 0.0285 FIRE: 13 22:17:26 -572.916526 0.0280 FIRE: 14 22:17:26 -572.916540 0.0271 FIRE: 15 22:17:26 -572.916561 0.0258 FIRE: 16 22:17:26 -572.916586 0.0241 FIRE: 17 22:17:26 -572.916614 0.0221 FIRE: 18 22:17:26 -572.916644 0.0197 FIRE: 19 22:17:26 -572.916673 0.0171 FIRE: 20 22:17:26 -572.916703 0.0140 FIRE: 21 22:17:26 -572.916731 0.0104 FIRE: 22 22:17:26 -572.916756 0.0084 FIRE: 23 22:17:26 -572.916775 0.0103 FIRE: 24 22:17:26 -572.916790 0.0133 FIRE: 25 22:17:26 -572.916804 0.0156 FIRE: 26 22:17:26 -572.916823 0.0164 FIRE: 27 22:17:26 -572.916847 0.0151 FIRE: 28 22:17:26 -572.916876 0.0114 FIRE: 29 22:17:27 -572.916900 0.0053 FIRE: 30 22:17:27 -572.916907 0.0039 FIRE: 31 22:17:27 -572.916908 0.0038 FIRE: 32 22:17:27 -572.916908 0.0035 FIRE: 33 22:17:27 -572.916909 0.0031 FIRE: 34 22:17:27 -572.916911 0.0026 FIRE: 35 22:17:27 -572.916912 0.0020 FIRE: 36 22:17:27 -572.916914 0.0015 FIRE: 37 22:17:27 -572.916915 0.0014 FIRE: 38 22:17:27 -572.916916 0.0014 FIRE: 39 22:17:27 -572.916917 0.0015 FIRE: 40 22:17:27 -572.916919 0.0015 FIRE: 41 22:17:27 -572.916920 0.0015 FIRE: 42 22:17:27 -572.916922 0.0013 FIRE: 43 22:17:27 -572.916923 0.0009 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7.618129 Iterations: 386 Function evaluations: 682 Current VFE: -7.61812854389 Energy of Supercell: -566.610407487 Unrelaxed Cell Volume: 6041.05365872 Current Relaxed Cell Volume: 5996.61500758 Current Relaxation Volume: 44.4386511361 Current Cell: [[ 1.61991481e+01 0.00000000e+00 0.00000000e+00] [-8.09957396e+00 1.40288736e+01 0.00000000e+00] [-2.81270184e-06 8.85680713e-07 2.63870713e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:17:43 -572.916938 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7.618129 Iterations: 173 Function evaluations: 362 Step Time Energy fmax FIRE: 0 22:17:55 -572.916938 0.0009 FIRE: 1 22:17:55 -572.916938 0.0008 FIRE: 2 22:17:55 -572.916939 0.0006 FIRE: 3 22:17:55 -572.916939 0.0005 FIRE: 4 22:17:55 -572.916939 0.0008 FIRE: 5 22:17:55 -572.916940 0.0010 FIRE: 6 22:17:55 -572.916940 0.0009 FIRE: 7 22:17:55 -572.916941 0.0006 FIRE: 8 22:17:55 -572.916941 0.0004 FIRE: 9 22:17:55 -572.916941 0.0003 FIRE: 10 22:17:55 -572.916941 0.0003 FIRE: 11 22:17:55 -572.916941 0.0002 FIRE: 12 22:17:55 -572.916941 0.0002 FIRE: 13 22:17:55 -572.916941 0.0002 FIRE: 14 22:17:56 -572.916941 0.0001 FIRE: 15 22:17:56 -572.916941 0.0000 FIRE: 16 22:17:56 -572.916941 0.0001 FIRE: 17 22:17:56 -572.916941 0.0001 FIRE: 18 22:17:56 -572.916941 0.0001 FIRE: 19 22:17:56 -572.916941 0.0001 Optimization terminated successfully. Current function value: -7.618132 Iterations: 210 Function evaluations: 474 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -7.61813209736 Vacancy Formation Energy (unrelaxed): 0.30499711133 Unrelaxed Cell Volume: 6041.05365872 Relaxed Cell Volume: 5996.61500758 Relaxation Volume: 44.4386511361 Relaxed Cell Vector: [16.19914916012641, -8.099574511467642, 14.028874695437445, -2.8096275935277305e-06, 9.09063733028276e-07, 26.387064609978523] Unrelaxed Cell Vector: [15.98937511986, -7.99468755993, 13.847205044437613, 0.0, 0.0, 27.28469344962] Relaxed Cell: [[ 1.61991492e+01 0.00000000e+00 0.00000000e+00] [-8.09957451e+00 1.40288747e+01 0.00000000e+00] [-2.80962759e-06 9.09063733e-07 2.63870646e+01]] Unrelaxed Cell: [[15.98937512 0. 0. ] [-7.99468756 13.84720504 0. ] [ 0. 0. 27.28469345]] Supercell Size: 7 Unrelaxed Cell: [[18.65427097 0. 0. ] [-9.32713549 16.15507255 0. ] [ 0. 0. 31.83214236]] Unrelaxed Cell Vector: [18.65427097317, -9.327135486585, 16.155072551843883, 0.0, 0.0, 31.83214235789] Unrelaxed Cell Energy: -899.756341518 Energy of Unrelaxed Cell With Vacancy: -899.756341518 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:10 -898.139746 0.2554 FIRE: 1 22:18:10 -898.144902 0.2168 FIRE: 2 22:18:10 -898.152203 0.1464 FIRE: 3 22:18:10 -898.157755 0.0586 FIRE: 4 22:18:10 -898.159903 0.0584 FIRE: 5 22:18:11 -898.159948 0.0693 FIRE: 6 22:18:11 -898.160175 0.0656 FIRE: 7 22:18:11 -898.160587 0.0586 FIRE: 8 22:18:11 -898.161113 0.0488 FIRE: 9 22:18:11 -898.161662 0.0370 FIRE: 10 22:18:11 -898.162145 0.0244 FIRE: 11 22:18:11 -898.162494 0.0141 FIRE: 12 22:18:11 -898.162680 0.0154 FIRE: 13 22:18:11 -898.162725 0.0182 FIRE: 14 22:18:11 -898.162731 0.0179 FIRE: 15 22:18:11 -898.162743 0.0173 FIRE: 16 22:18:11 -898.162760 0.0166 FIRE: 17 22:18:11 -898.162781 0.0157 FIRE: 18 22:18:11 -898.162805 0.0148 FIRE: 19 22:18:11 -898.162831 0.0137 FIRE: 20 22:18:11 -898.162857 0.0126 FIRE: 21 22:18:11 -898.162884 0.0112 FIRE: 22 22:18:11 -898.162912 0.0095 FIRE: 23 22:18:11 -898.162938 0.0076 FIRE: 24 22:18:11 -898.162961 0.0059 FIRE: 25 22:18:11 -898.162980 0.0082 FIRE: 26 22:18:11 -898.162998 0.0103 FIRE: 27 22:18:11 -898.163018 0.0112 FIRE: 28 22:18:11 -898.163042 0.0104 FIRE: 29 22:18:11 -898.163071 0.0081 FIRE: 30 22:18:11 -898.163100 0.0044 FIRE: 31 22:18:12 -898.163119 0.0031 FIRE: 32 22:18:12 -898.163125 0.0061 FIRE: 33 22:18:12 -898.163126 0.0058 FIRE: 34 22:18:12 -898.163128 0.0052 FIRE: 35 22:18:12 -898.163130 0.0044 FIRE: 36 22:18:12 -898.163133 0.0034 FIRE: 37 22:18:12 -898.163136 0.0022 FIRE: 38 22:18:12 -898.163138 0.0013 FIRE: 39 22:18:12 -898.163140 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.248659 Iterations: 235 Function evaluations: 466 Current VFE: -12.2486589135 Energy of Supercell: -899.756341518 Unrelaxed Cell Volume: 9592.96946731 Current Relaxed Cell Volume: 9523.66119985 Current Relaxation Volume: 69.3082674632 Current Cell: [[ 1.88995928e+01 0.00000000e+00 0.00000000e+00] [-9.44979642e+00 1.63675275e+01 0.00000000e+00] [ 1.63220486e-04 1.14757405e-07 3.07870736e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:18:31 -910.693402 0.1721 FIRE: 1 22:18:31 -910.696085 0.1387 FIRE: 2 22:18:31 -910.699754 0.0841 FIRE: 3 22:18:31 -910.702344 0.0525 FIRE: 4 22:18:31 -910.703101 0.0823 FIRE: 5 22:18:31 -910.703230 0.0775 FIRE: 6 22:18:31 -910.703459 0.0684 FIRE: 7 22:18:31 -910.703739 0.0556 FIRE: 8 22:18:31 -910.704014 0.0403 FIRE: 9 22:18:31 -910.704232 0.0245 FIRE: 10 22:18:31 -910.704369 0.0195 FIRE: 11 22:18:32 -910.704433 0.0255 FIRE: 12 22:18:32 -910.704464 0.0286 FIRE: 13 22:18:32 -910.704472 0.0281 FIRE: 14 22:18:32 -910.704487 0.0272 FIRE: 15 22:18:32 -910.704508 0.0259 FIRE: 16 22:18:32 -910.704534 0.0242 FIRE: 17 22:18:32 -910.704564 0.0221 FIRE: 18 22:18:32 -910.704595 0.0197 FIRE: 19 22:18:32 -910.704626 0.0171 FIRE: 20 22:18:32 -910.704658 0.0140 FIRE: 21 22:18:32 -910.704689 0.0105 FIRE: 22 22:18:32 -910.704717 0.0085 FIRE: 23 22:18:32 -910.704740 0.0105 FIRE: 24 22:18:32 -910.704759 0.0134 FIRE: 25 22:18:32 -910.704778 0.0157 FIRE: 26 22:18:32 -910.704801 0.0166 FIRE: 27 22:18:32 -910.704832 0.0152 FIRE: 28 22:18:32 -910.704866 0.0114 FIRE: 29 22:18:32 -910.704895 0.0051 FIRE: 30 22:18:32 -910.704907 0.0043 FIRE: 31 22:18:32 -910.704907 0.0042 FIRE: 32 22:18:32 -910.704908 0.0039 FIRE: 33 22:18:32 -910.704910 0.0035 FIRE: 34 22:18:32 -910.704911 0.0029 FIRE: 35 22:18:32 -910.704913 0.0023 FIRE: 36 22:18:32 -910.704915 0.0016 FIRE: 37 22:18:32 -910.704917 0.0015 FIRE: 38 22:18:32 -910.704918 0.0015 FIRE: 39 22:18:32 -910.704920 0.0016 FIRE: 40 22:18:32 -910.704922 0.0017 FIRE: 41 22:18:32 -910.704925 0.0017 FIRE: 42 22:18:32 -910.704927 0.0015 FIRE: 43 22:18:32 -910.704930 0.0011 FIRE: 44 22:18:32 -910.704933 0.0007 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.260199 Iterations: 318 Function evaluations: 597 Current VFE: -12.2601988601 Energy of Supercell: -899.756341518 Unrelaxed Cell Volume: 9592.96946731 Current Relaxed Cell Volume: 9523.65970784 Current Relaxation Volume: 69.3097594717 Current Cell: [[ 1.88998549e+01 0.00000000e+00 0.00000000e+00] [-9.44992752e+00 1.63677545e+01 0.00000000e+00] [-1.15203392e-07 1.47524838e-07 3.07862149e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:19:00 -910.704942 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.260199 Iterations: 170 Function evaluations: 356 Step Time Energy fmax FIRE: 0 22:19:14 -910.704942 0.0009 FIRE: 1 22:19:14 -910.704943 0.0008 FIRE: 2 22:19:14 -910.704943 0.0007 FIRE: 3 22:19:14 -910.704944 0.0006 FIRE: 4 22:19:14 -910.704945 0.0005 FIRE: 5 22:19:14 -910.704946 0.0006 FIRE: 6 22:19:14 -910.704947 0.0006 FIRE: 7 22:19:14 -910.704948 0.0006 FIRE: 8 22:19:14 -910.704949 0.0004 FIRE: 9 22:19:14 -910.704950 0.0003 FIRE: 10 22:19:14 -910.704950 0.0002 FIRE: 11 22:19:14 -910.704950 0.0003 FIRE: 12 22:19:15 -910.704950 0.0002 FIRE: 13 22:19:15 -910.704950 0.0002 FIRE: 14 22:19:15 -910.704950 0.0002 FIRE: 15 22:19:15 -910.704950 0.0001 FIRE: 16 22:19:15 -910.704950 0.0001 FIRE: 17 22:19:15 -910.704950 0.0001 FIRE: 18 22:19:15 -910.704950 0.0001 FIRE: 19 22:19:15 -910.704950 0.0001 Optimization terminated successfully. Current function value: -12.260207 Iterations: 216 Function evaluations: 492 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -12.2602069993 Vacancy Formation Energy (unrelaxed): 0.30499711133 Unrelaxed Cell Volume: 9592.96946731 Relaxed Cell Volume: 9523.65970784 Relaxation Volume: 69.3097594717 Relaxed Cell Vector: [18.899856711444766, -9.449928333340335, 16.367755872760718, -1.180216272097891e-07, 1.4813469516277033e-07, 30.786206996220976] Unrelaxed Cell Vector: [18.65427097317, -9.327135486585, 16.155072551843883, 0.0, 0.0, 31.83214235789] Relaxed Cell: [[ 1.88998567e+01 0.00000000e+00 0.00000000e+00] [-9.44992833e+00 1.63677559e+01 0.00000000e+00] [-1.18021627e-07 1.48134695e-07 3.07862070e+01]] Unrelaxed Cell: [[18.65427097 0. 0. ] [-9.32713549 16.15507255 0. ] [ 0. 0. 31.83214236]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.30499711133012397, 0.3049971113302945, 0.3049971113302945] Formation Energy By Size: [-4.291985496926998, -7.618132097361013, -12.260206999277443] Relaxation Volume By Size: [26.618537020569875, 44.43865113614993, 69.30975947173283] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.30499711 0.30499711] Fitting Results: (array([ 3.04997111e-01, -5.05914846e-11]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-4.2919855 -7.6181321] Fitting Results: (array([-12.18701479, 986.87866167]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [26.61853702 44.43865114] Fitting Results: (array([ 68.91682987, -5287.28660572]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.30499711 0.30499711] Fitting Results: (array([3.04997111e-01, 1.53329342e-19]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ -7.6181321 -12.260207 ] Fitting Results: (array([ -20.15538951, 2708.04760105]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [44.43865114 69.30975947] Fitting Results: (array([ 111.61022719, -14509.06042808]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.30499711 0.30499711 0.30499711] Fitting Results: (array([ 3.04997111e-01, -3.59181271e-11]), array([2.1291705e-27]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ -4.2919855 -7.6181321 -12.260207 ] Fitting Results: (array([ -15.75921783, 1486.47203001]), array([2.46276936]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [26.61853702 44.43865114 69.30975947] Fitting Results: (array([ 88.05617622, -7964.03549459]), array([70.69776345]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.30499711 0.30499711 0.30499711] Fitting Results: (array([ 3.04997111e-01, 2.71423247e-10, -1.31020055e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ -4.2919855 -7.6181321 -12.260207 ] Fitting Results: (array([-2.85093307e+01, 1.19391527e+04, -4.45599226e+04]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [26.61853702 44.43865114 69.30975947] Fitting Results: (array([ 1.56369434e+02, -6.39679840e+04, 2.38745609e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.30499711 0.30499711 0.30499711] Fitting Results: (array([ 3.04997111e-01, 1.23815901e-10, -3.07144601e-09]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ -4.2919855 -7.6181321 -12.260207 ] Fitting Results: (array([-2.62170357e+01, 6.91902661e+03, -1.04459883e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [26.61853702 44.43865114 69.30975947] Fitting Results: (array([ 1.44087650e+02, -3.70708759e+04, 5.59680921e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.30499711 0.30499711 0.30499711] Fitting Results: (array([ 3.04997111e-01, 7.50980099e-11, -9.95324028e-09]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ -4.2919855 -7.6181321 -12.260207 ] Fitting Results: (array([-2.47244117e+01, 5.26213101e+03, -3.38509717e+05]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [26.61853702 44.43865114 69.30975947] Fitting Results: (array([ 1.36090386e+02, -2.81934693e+04, 1.81368602e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([0.30499711133052876, 0.3049971113302945]) list([0.30499711133042384]) list([0.30499711133004875]) list([0.3049971113301162]) list([0.3049971113301602])] Formation Energy Fits By Size: [list([-12.187014790264874, -20.155389509623497]) list([-15.759217828087515]) list([-28.509330747660744]) list([-26.21703574464152]) list([-24.72441171109057])] Relaxation Volume Fits By Size: [list([68.9168298663423, 111.6102271920943]) list([88.05617621905698]) list([156.36943406586644]) list([144.0876495365851]) list([136.09038620915382])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 0.3049971113302945 "source-unit" "eV" "source-std-uncert-value" 8.139197916534616e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.66489585331 "source-unit" "angstrom" } "host-b" { "source-value" 2.66489585331 "source-unit" "angstrom" } "host-c" { "source-value" 4.54744890827 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.3115981654782976 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.66489585331 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.66489585331 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.54744890827 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zn" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -20.155389509623497 "source-unit" "eV" "source-std-uncert-value" 8.353941238041212 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.66489585331 "source-unit" "angstrom" } "host-b" { "source-value" 2.66489585331 "source-unit" "angstrom" } "host-c" { "source-value" 4.54744890827 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.3115981654782976 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.66489585331 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.66489585331 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.54744890827 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zn" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 111.6102271920943 "source-unit" "angstrom^3" "source-std-uncert-value" 44.759206879827566 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.66489585331 "source-unit" "angstrom" } "host-b" { "source-value" 2.66489585331 "source-unit" "angstrom" } "host-c" { "source-value" 4.54744890827 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zn" ] } } ]