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: Zr hcp EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002 [3.1880500752999996, 5.43222008418] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.94025038 0. 0. ] [-7.97012519 13.80466177 0. ] [ 0. 0. 27.16110042]] Unrelaxed Cell Vector: [15.940250376499998, -7.970125188249999, 13.80466176873346, 0.0, 0.0, 27.1611004209] Unrelaxed Cell Energy: -1573.04058764 Energy of Unrelaxed Cell With Vacancy: -1573.04058764 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:46 -1565.969409 0.0784 FIRE: 1 22:33:46 -1565.970078 0.0771 FIRE: 2 22:33:46 -1565.971368 0.0746 FIRE: 3 22:33:46 -1565.973032 0.0708 FIRE: 4 22:33:46 -1565.974907 0.0659 FIRE: 5 22:33:46 -1565.977166 0.0597 FIRE: 6 22:33:46 -1565.979521 0.0525 FIRE: 7 22:33:46 -1565.981833 0.0443 FIRE: 8 22:33:46 -1565.984139 0.0343 FIRE: 9 22:33:46 -1565.986078 0.0224 FIRE: 10 22:33:46 -1565.987210 0.0094 FIRE: 11 22:33:46 -1565.986916 0.0090 FIRE: 12 22:33:46 -1565.986931 0.0088 FIRE: 13 22:33:46 -1565.986924 0.0086 FIRE: 14 22:33:46 -1565.986893 0.0082 FIRE: 15 22:33:46 -1565.986874 0.0077 FIRE: 16 22:33:46 -1565.986901 0.0070 FIRE: 17 22:33:46 -1565.986971 0.0063 FIRE: 18 22:33:46 -1565.987006 0.0055 FIRE: 19 22:33:46 -1565.987087 0.0046 FIRE: 20 22:33:46 -1565.987136 0.0035 FIRE: 21 22:33:46 -1565.987074 0.0031 FIRE: 22 22:33:46 -1565.986970 0.0027 FIRE: 23 22:33:46 -1565.986931 0.0023 FIRE: 24 22:33:46 -1565.986825 0.0022 FIRE: 25 22:33:46 -1565.986763 0.0029 FIRE: 26 22:33:46 -1565.986675 0.0036 FIRE: 27 22:33:46 -1565.986617 0.0039 FIRE: 28 22:33:46 -1565.986682 0.0037 FIRE: 29 22:33:46 -1565.986736 0.0030 FIRE: 30 22:33:46 -1565.986739 0.0029 FIRE: 31 22:33:46 -1565.986745 0.0028 FIRE: 32 22:33:46 -1565.986753 0.0026 FIRE: 33 22:33:46 -1565.986762 0.0023 FIRE: 34 22:33:46 -1565.986771 0.0019 FIRE: 35 22:33:47 -1565.986780 0.0016 FIRE: 36 22:33:47 -1565.986787 0.0012 FIRE: 37 22:33:47 -1565.986831 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.311573 Iterations: 216 Function evaluations: 450 Current VFE: -0.311573291222 Energy of Supercell: -1573.04058764 Unrelaxed Cell Volume: 5976.79376358 Current Relaxed Cell Volume: 5889.33644738 Current Relaxation Volume: 87.4573161955 Current Cell: [[ 1.60883487e+01 0.00000000e+00 0.00000000e+00] [-8.04417400e+00 1.39329188e+01 0.00000000e+00] [-3.90523235e-05 1.19850050e-04 2.62731890e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:59 -1567.059999 0.0486 FIRE: 1 22:33:59 -1567.060148 0.0476 FIRE: 2 22:33:59 -1567.060435 0.0457 FIRE: 3 22:33:59 -1567.060838 0.0429 FIRE: 4 22:33:59 -1567.061329 0.0393 FIRE: 5 22:33:59 -1567.061873 0.0353 FIRE: 6 22:33:59 -1567.062438 0.0308 FIRE: 7 22:34:00 -1567.062992 0.0264 FIRE: 8 22:34:00 -1567.063566 0.0217 FIRE: 9 22:34:00 -1567.064129 0.0175 FIRE: 10 22:34:00 -1567.064654 0.0144 FIRE: 11 22:34:00 -1567.065124 0.0125 FIRE: 12 22:34:00 -1567.065529 0.0112 FIRE: 13 22:34:00 -1567.065855 0.0113 FIRE: 14 22:34:00 -1567.066083 0.0115 FIRE: 15 22:34:00 -1567.066209 0.0101 FIRE: 16 22:34:00 -1567.066258 0.0083 FIRE: 17 22:34:00 -1567.066281 0.0081 FIRE: 18 22:34:00 -1567.066325 0.0077 FIRE: 19 22:34:00 -1567.066383 0.0071 FIRE: 20 22:34:00 -1567.066452 0.0065 FIRE: 21 22:34:00 -1567.066523 0.0058 FIRE: 22 22:34:00 -1567.066590 0.0053 FIRE: 23 22:34:00 -1567.066650 0.0048 FIRE: 24 22:34:00 -1567.066703 0.0042 FIRE: 25 22:34:00 -1567.066745 0.0033 FIRE: 26 22:34:00 -1567.066773 0.0020 FIRE: 27 22:34:00 -1567.066784 0.0018 FIRE: 28 22:34:00 -1567.066785 0.0018 FIRE: 29 22:34:00 -1567.066787 0.0017 FIRE: 30 22:34:00 -1567.066789 0.0016 FIRE: 31 22:34:00 -1567.066793 0.0014 FIRE: 32 22:34:00 -1567.066796 0.0012 FIRE: 33 22:34:00 -1567.066800 0.0010 FIRE: 34 22:34:00 -1567.066803 0.0010 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.318507 Iterations: 205 Function evaluations: 424 Current VFE: -0.318506690922 Energy of Supercell: -1573.04058764 Unrelaxed Cell Volume: 5976.79376358 Current Relaxed Cell Volume: 5888.22942343 Current Relaxation Volume: 88.5643401502 Current Cell: [[ 1.60900264e+01 0.00000000e+00 0.00000000e+00] [-8.04501311e+00 1.39343719e+01 0.00000000e+00] [-3.94529047e-05 1.21600694e-04 2.62627724e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:34:12 -1567.066932 0.0017 FIRE: 1 22:34:12 -1567.066933 0.0017 FIRE: 2 22:34:12 -1567.066934 0.0017 FIRE: 3 22:34:12 -1567.066936 0.0016 FIRE: 4 22:34:12 -1567.066938 0.0015 FIRE: 5 22:34:12 -1567.066940 0.0014 FIRE: 6 22:34:12 -1567.066943 0.0013 FIRE: 7 22:34:12 -1567.066945 0.0011 FIRE: 8 22:34:12 -1567.066948 0.0010 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.318523 Iterations: 277 Function evaluations: 532 Current VFE: -0.318522894564 Energy of Supercell: -1573.04058764 Unrelaxed Cell Volume: 5976.79376358 Current Relaxed Cell Volume: 5888.21094777 Current Relaxation Volume: 88.582815806 Current Cell: [[ 1.60900473e+01 0.00000000e+00 0.00000000e+00] [-8.04502341e+00 1.39343895e+01 0.00000000e+00] [-6.00997194e-05 1.29566003e-05 2.62626226e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:34:26 -1567.066948 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.318523 Iterations: 197 Function evaluations: 412 Step Time Energy fmax FIRE: 0 22:34:37 -1567.066948 0.0010 FIRE: 1 22:34:37 -1567.066948 0.0010 FIRE: 2 22:34:37 -1567.066949 0.0010 FIRE: 3 22:34:37 -1567.066949 0.0009 FIRE: 4 22:34:37 -1567.066950 0.0009 FIRE: 5 22:34:37 -1567.066951 0.0008 FIRE: 6 22:34:37 -1567.066952 0.0008 FIRE: 7 22:34:37 -1567.066953 0.0007 FIRE: 8 22:34:37 -1567.066954 0.0006 FIRE: 9 22:34:37 -1567.066956 0.0005 FIRE: 10 22:34:37 -1567.066957 0.0005 FIRE: 11 22:34:37 -1567.066959 0.0005 FIRE: 12 22:34:37 -1567.066960 0.0005 FIRE: 13 22:34:37 -1567.066962 0.0005 FIRE: 14 22:34:37 -1567.066963 0.0005 FIRE: 15 22:34:37 -1567.066965 0.0004 FIRE: 16 22:34:37 -1567.066966 0.0003 FIRE: 17 22:34:37 -1567.066966 0.0001 FIRE: 18 22:34:37 -1567.066966 0.0001 FIRE: 19 22:34:37 -1567.066966 0.0001 Optimization terminated successfully. Current function value: -0.318541 Iterations: 216 Function evaluations: 499 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.318540965936 Vacancy Formation Energy (unrelaxed): 0.779016658735 Unrelaxed Cell Volume: 5976.79376358 Relaxed Cell Volume: 5888.21094777 Relaxation Volume: 88.582815806 Relaxed Cell Vector: [16.090121014746796, -8.045060922460138, 13.934453618137457, -5.993574364596992e-05, 1.326784751728009e-05, 26.26219160410937] Unrelaxed Cell Vector: [15.940250376499998, -7.970125188249999, 13.80466176873346, 0.0, 0.0, 27.1611004209] Relaxed Cell: [[ 1.60901210e+01 0.00000000e+00 0.00000000e+00] [-8.04506092e+00 1.39344536e+01 0.00000000e+00] [-5.99357436e-05 1.32678475e-05 2.62621916e+01]] Unrelaxed Cell: [[15.94025038 0. 0. ] [-7.97012519 13.80466177 0. ] [ 0. 0. 27.16110042]] Supercell Size: 6 Unrelaxed Cell: [[19.12830045 0. 0. ] [-9.56415023 16.56559412 0. ] [ 0. 0. 32.59332051]] Unrelaxed Cell Vector: [19.128300451799998, -9.564150225899999, 16.56559412248015, 0.0, 0.0, 32.59332050508] Unrelaxed Cell Energy: -2718.21413544 Energy of Unrelaxed Cell With Vacancy: -2718.21413544 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:34:51 -2711.142956 0.0784 FIRE: 1 22:34:51 -2711.143626 0.0771 FIRE: 2 22:34:51 -2711.144918 0.0746 FIRE: 3 22:34:51 -2711.146593 0.0709 FIRE: 4 22:34:51 -2711.148491 0.0661 FIRE: 5 22:34:51 -2711.150797 0.0600 FIRE: 6 22:34:51 -2711.153230 0.0530 FIRE: 7 22:34:51 -2711.155663 0.0450 FIRE: 8 22:34:51 -2711.158165 0.0354 FIRE: 9 22:34:51 -2711.160403 0.0241 FIRE: 10 22:34:51 -2711.161960 0.0117 FIRE: 11 22:34:51 -2711.162066 0.0089 FIRE: 12 22:34:51 -2711.161528 0.0167 FIRE: 13 22:34:51 -2711.161556 0.0165 FIRE: 14 22:34:51 -2711.161611 0.0159 FIRE: 15 22:34:51 -2711.161652 0.0152 FIRE: 16 22:34:51 -2711.161749 0.0141 FIRE: 17 22:34:51 -2711.161934 0.0129 FIRE: 18 22:34:51 -2711.162015 0.0115 FIRE: 19 22:34:51 -2711.162134 0.0099 FIRE: 20 22:34:51 -2711.162260 0.0080 FIRE: 21 22:34:51 -2711.162310 0.0058 FIRE: 22 22:34:51 -2711.162308 0.0033 FIRE: 23 22:34:51 -2711.162244 0.0018 FIRE: 24 22:34:51 -2711.162183 0.0022 FIRE: 25 22:34:51 -2711.161940 0.0045 FIRE: 26 22:34:51 -2711.161942 0.0044 FIRE: 27 22:34:51 -2711.161946 0.0043 FIRE: 28 22:34:52 -2711.161953 0.0042 FIRE: 29 22:34:52 -2711.161961 0.0039 FIRE: 30 22:34:52 -2711.161970 0.0037 FIRE: 31 22:34:52 -2711.161962 0.0033 FIRE: 32 22:34:52 -2711.161973 0.0030 FIRE: 33 22:34:52 -2711.161911 0.0026 FIRE: 34 22:34:52 -2711.161924 0.0021 FIRE: 35 22:34:52 -2711.162012 0.0015 FIRE: 36 22:34:52 -2711.161840 0.0011 FIRE: 37 22:34:52 -2711.161724 0.0010 FIRE: 38 22:34:52 -2711.161662 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.066960 Iterations: 217 Function evaluations: 454 Current VFE: -1.06695961883 Energy of Supercell: -2718.21413544 Unrelaxed Cell Volume: 10327.8996235 Current Relaxed Cell Volume: 10182.7188564 Current Relaxation Volume: 145.18076708 Current Cell: [[ 1.93088448e+01 0.00000000e+00 0.00000000e+00] [-9.65442247e+00 1.67219501e+01 0.00000000e+00] [ 1.02666754e-04 1.10874600e-06 3.15370115e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:08 -2712.988933 0.0463 FIRE: 1 22:35:08 -2712.989071 0.0454 FIRE: 2 22:35:09 -2712.989339 0.0435 FIRE: 3 22:35:09 -2712.989714 0.0408 FIRE: 4 22:35:09 -2712.990171 0.0374 FIRE: 5 22:35:09 -2712.990680 0.0335 FIRE: 6 22:35:09 -2712.991209 0.0293 FIRE: 7 22:35:09 -2712.991732 0.0251 FIRE: 8 22:35:09 -2712.992277 0.0208 FIRE: 9 22:35:09 -2712.992820 0.0170 FIRE: 10 22:35:09 -2712.993339 0.0142 FIRE: 11 22:35:09 -2712.993821 0.0126 FIRE: 12 22:35:09 -2712.994254 0.0111 FIRE: 13 22:35:09 -2712.994621 0.0114 FIRE: 14 22:35:09 -2712.994896 0.0117 FIRE: 15 22:35:09 -2712.995070 0.0103 FIRE: 16 22:35:09 -2712.995167 0.0072 FIRE: 17 22:35:09 -2712.995188 0.0070 FIRE: 18 22:35:09 -2712.995229 0.0066 FIRE: 19 22:35:09 -2712.995285 0.0060 FIRE: 20 22:35:09 -2712.995351 0.0054 FIRE: 21 22:35:09 -2712.995420 0.0049 FIRE: 22 22:35:09 -2712.995487 0.0045 FIRE: 23 22:35:09 -2712.995549 0.0043 FIRE: 24 22:35:09 -2712.995607 0.0040 FIRE: 25 22:35:09 -2712.995659 0.0035 FIRE: 26 22:35:09 -2712.995699 0.0025 FIRE: 27 22:35:09 -2712.995723 0.0016 FIRE: 28 22:35:09 -2712.995731 0.0023 FIRE: 29 22:35:09 -2712.995732 0.0023 FIRE: 30 22:35:09 -2712.995734 0.0023 FIRE: 31 22:35:09 -2712.995738 0.0022 FIRE: 32 22:35:09 -2712.995742 0.0021 FIRE: 33 22:35:09 -2712.995747 0.0020 FIRE: 34 22:35:09 -2712.995753 0.0019 FIRE: 35 22:35:09 -2712.995759 0.0018 FIRE: 36 22:35:09 -2712.995765 0.0016 FIRE: 37 22:35:09 -2712.995772 0.0014 FIRE: 38 22:35:09 -2712.995778 0.0011 FIRE: 39 22:35:09 -2712.995784 0.0008 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.073884 Iterations: 189 Function evaluations: 399 Current VFE: -1.07388410628 Energy of Supercell: -2718.21413544 Unrelaxed Cell Volume: 10327.8996235 Current Relaxed Cell Volume: 10181.6576344 Current Relaxation Volume: 146.241989052 Current Cell: [[ 1.93100141e+01 0.00000000e+00 0.00000000e+00] [-9.65500689e+00 1.67229624e+01 0.00000000e+00] [ 1.01961916e-04 1.13897071e-06 3.15299066e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:22 -2712.995857 0.0013 FIRE: 1 22:35:22 -2712.995858 0.0013 FIRE: 2 22:35:22 -2712.995858 0.0013 FIRE: 3 22:35:22 -2712.995859 0.0012 FIRE: 4 22:35:22 -2712.995860 0.0012 FIRE: 5 22:35:22 -2712.995862 0.0011 FIRE: 6 22:35:22 -2712.995863 0.0010 FIRE: 7 22:35:22 -2712.995865 0.0009 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.073892 Iterations: 285 Function evaluations: 546 Current VFE: -1.07389207772 Energy of Supercell: -2718.21413544 Unrelaxed Cell Volume: 10327.8996235 Current Relaxed Cell Volume: 10181.6475968 Current Relaxation Volume: 146.252026679 Current Cell: [[ 1.93100231e+01 0.00000000e+00 0.00000000e+00] [-9.65501168e+00 1.67229707e+01 0.00000000e+00] [ 1.91088106e-06 1.50173080e-06 3.15298452e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:37 -2712.995865 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.073892 Iterations: 140 Function evaluations: 321 Step Time Energy fmax FIRE: 0 22:35:46 -2712.995865 0.0009 FIRE: 1 22:35:46 -2712.995865 0.0009 FIRE: 2 22:35:46 -2712.995866 0.0009 FIRE: 3 22:35:46 -2712.995867 0.0009 FIRE: 4 22:35:46 -2712.995867 0.0009 FIRE: 5 22:35:46 -2712.995869 0.0008 FIRE: 6 22:35:47 -2712.995870 0.0008 FIRE: 7 22:35:47 -2712.995871 0.0008 FIRE: 8 22:35:47 -2712.995873 0.0007 FIRE: 9 22:35:47 -2712.995875 0.0007 FIRE: 10 22:35:47 -2712.995878 0.0007 FIRE: 11 22:35:47 -2712.995881 0.0007 FIRE: 12 22:35:47 -2712.995884 0.0006 FIRE: 13 22:35:47 -2712.995887 0.0006 FIRE: 14 22:35:47 -2712.995891 0.0005 FIRE: 15 22:35:47 -2712.995895 0.0004 FIRE: 16 22:35:47 -2712.995898 0.0003 FIRE: 17 22:35:47 -2712.995901 0.0002 FIRE: 18 22:35:47 -2712.995903 0.0001 FIRE: 19 22:35:47 -2712.995902 0.0001 Optimization terminated successfully. Current function value: -1.073929 Iterations: 204 Function evaluations: 485 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -1.07392940449 Vacancy Formation Energy (unrelaxed): 0.779016658736 Unrelaxed Cell Volume: 10327.8996235 Relaxed Cell Volume: 10181.6475968 Relaxation Volume: 146.252026679 Relaxed Cell Vector: [19.310116849152188, -9.655058163861185, 16.723051229083847, 1.9702884531997807e-06, 1.4938872614130205e-06, 31.52933486600527] Unrelaxed Cell Vector: [19.128300451799998, -9.564150225899999, 16.56559412248015, 0.0, 0.0, 32.59332050508] Relaxed Cell: [[ 1.93101168e+01 0.00000000e+00 0.00000000e+00] [-9.65505816e+00 1.67230512e+01 0.00000000e+00] [ 1.97028845e-06 1.49388726e-06 3.15293349e+01]] Unrelaxed Cell: [[19.12830045 0. 0. ] [-9.56415023 16.56559412 0. ] [ 0. 0. 32.59332051]] Supercell Size: 7 Unrelaxed Cell: [[ 22.31635053 0. 0. ] [-11.15817526 19.32652648 0. ] [ 0. 0. 38.02554059]] Unrelaxed Cell Vector: [22.3163505271, -11.15817526355, 19.326526476226842, 0.0, 0.0, 38.02554058926] Unrelaxed Cell Energy: -4316.42337249 Energy of Unrelaxed Cell With Vacancy: -4316.42337249 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:35:59 -4309.352193 0.0784 FIRE: 1 22:35:59 -4309.352863 0.0771 FIRE: 2 22:35:59 -4309.354156 0.0746 FIRE: 3 22:35:59 -4309.355831 0.0709 FIRE: 4 22:35:59 -4309.357731 0.0661 FIRE: 5 22:35:59 -4309.360041 0.0600 FIRE: 6 22:35:59 -4309.362484 0.0530 FIRE: 7 22:35:59 -4309.364936 0.0451 FIRE: 8 22:36:00 -4309.367479 0.0355 FIRE: 9 22:36:00 -4309.369797 0.0243 FIRE: 10 22:36:00 -4309.371503 0.0121 FIRE: 11 22:36:00 -4309.371866 0.0089 FIRE: 12 22:36:00 -4309.371723 0.0157 FIRE: 13 22:36:00 -4309.371754 0.0155 FIRE: 14 22:36:00 -4309.371813 0.0149 FIRE: 15 22:36:00 -4309.371897 0.0141 FIRE: 16 22:36:00 -4309.372001 0.0130 FIRE: 17 22:36:00 -4309.372118 0.0118 FIRE: 18 22:36:00 -4309.372240 0.0103 FIRE: 19 22:36:00 -4309.372361 0.0086 FIRE: 20 22:36:00 -4309.372411 0.0067 FIRE: 21 22:36:00 -4309.372527 0.0044 FIRE: 22 22:36:00 -4309.372584 0.0024 FIRE: 23 22:36:00 -4309.372571 0.0018 FIRE: 24 22:36:00 -4309.372336 0.0037 FIRE: 25 22:36:00 -4309.372338 0.0037 FIRE: 26 22:36:00 -4309.372341 0.0036 FIRE: 27 22:36:00 -4309.372346 0.0035 FIRE: 28 22:36:00 -4309.372353 0.0033 FIRE: 29 22:36:00 -4309.372361 0.0032 FIRE: 30 22:36:00 -4309.372406 0.0029 FIRE: 31 22:36:00 -4309.372379 0.0027 FIRE: 32 22:36:00 -4309.372390 0.0024 FIRE: 33 22:36:00 -4309.372365 0.0021 FIRE: 34 22:36:00 -4309.372378 0.0017 FIRE: 35 22:36:00 -4309.372392 0.0012 FIRE: 36 22:36:00 -4309.372333 0.0008 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.121208 Iterations: 235 Function evaluations: 476 Current VFE: -2.12120773855 Energy of Supercell: -4316.42337249 Unrelaxed Cell Volume: 16400.3220873 Current Relaxed Cell Volume: 16174.5835239 Current Relaxation Volume: 225.738563378 Current Cell: [[ 2.25287701e+01 0.00000000e+00 0.00000000e+00] [-1.12643846e+01 1.95104879e+01 0.00000000e+00] [ 1.72592198e-04 1.20495766e-04 3.67982778e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:36:18 -4312.252418 0.0458 FIRE: 1 22:36:18 -4312.252554 0.0449 FIRE: 2 22:36:18 -4312.252816 0.0430 FIRE: 3 22:36:18 -4312.253185 0.0403 FIRE: 4 22:36:18 -4312.253633 0.0369 FIRE: 5 22:36:18 -4312.254130 0.0330 FIRE: 6 22:36:18 -4312.254646 0.0287 FIRE: 7 22:36:18 -4312.255154 0.0245 FIRE: 8 22:36:18 -4312.255682 0.0202 FIRE: 9 22:36:18 -4312.256205 0.0164 FIRE: 10 22:36:18 -4312.256702 0.0138 FIRE: 11 22:36:18 -4312.257162 0.0123 FIRE: 12 22:36:18 -4312.257577 0.0110 FIRE: 13 22:36:18 -4312.257934 0.0110 FIRE: 14 22:36:18 -4312.258211 0.0115 FIRE: 15 22:36:18 -4312.258399 0.0103 FIRE: 16 22:36:18 -4312.258518 0.0070 FIRE: 17 22:36:18 -4312.258601 0.0067 FIRE: 18 22:36:18 -4312.258625 0.0065 FIRE: 19 22:36:18 -4312.258671 0.0061 FIRE: 20 22:36:18 -4312.258734 0.0056 FIRE: 21 22:36:18 -4312.258807 0.0051 FIRE: 22 22:36:18 -4312.258884 0.0048 FIRE: 23 22:36:18 -4312.258958 0.0045 FIRE: 24 22:36:18 -4312.259025 0.0043 FIRE: 25 22:36:18 -4312.259088 0.0040 FIRE: 26 22:36:18 -4312.259143 0.0034 FIRE: 27 22:36:18 -4312.259184 0.0021 FIRE: 28 22:36:18 -4312.259207 0.0015 FIRE: 29 22:36:18 -4312.259209 0.0021 FIRE: 30 22:36:18 -4312.259210 0.0021 FIRE: 31 22:36:18 -4312.259213 0.0020 FIRE: 32 22:36:18 -4312.259217 0.0019 FIRE: 33 22:36:18 -4312.259222 0.0019 FIRE: 34 22:36:18 -4312.259227 0.0017 FIRE: 35 22:36:18 -4312.259233 0.0016 FIRE: 36 22:36:18 -4312.259239 0.0015 FIRE: 37 22:36:18 -4312.259246 0.0014 FIRE: 38 22:36:18 -4312.259252 0.0012 FIRE: 39 22:36:18 -4312.259259 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.128094 Iterations: 182 Function evaluations: 395 Current VFE: -2.12809425781 Energy of Supercell: -4316.42337249 Unrelaxed Cell Volume: 16400.3220873 Current Relaxed Cell Volume: 16173.5347504 Current Relaxation Volume: 226.787336899 Current Cell: [[ 2.25296278e+01 0.00000000e+00 0.00000000e+00] [-1.12648136e+01 1.95112303e+01 0.00000000e+00] [ 1.72029634e-04 1.23440101e-04 3.67930909e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:36:33 -4312.259304 0.0012 FIRE: 1 22:36:33 -4312.259305 0.0012 FIRE: 2 22:36:33 -4312.259305 0.0012 FIRE: 3 22:36:33 -4312.259306 0.0011 FIRE: 4 22:36:33 -4312.259307 0.0011 FIRE: 5 22:36:33 -4312.259309 0.0010 FIRE: 6 22:36:33 -4312.259310 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.128100 Iterations: 247 Function evaluations: 495 Current VFE: -2.12809988407 Energy of Supercell: -4316.42337249 Unrelaxed Cell Volume: 16400.3220873 Current Relaxed Cell Volume: 16173.5281268 Current Relaxation Volume: 226.793960444 Current Cell: [[ 2.25296321e+01 0.00000000e+00 0.00000000e+00] [-1.12648151e+01 1.95112342e+01 0.00000000e+00] [ 6.52263887e-06 -3.16500267e-06 3.67930614e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 22:36:52 -4312.259310 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.128100 Iterations: 139 Function evaluations: 323 Step Time Energy fmax FIRE: 0 22:37:07 -4312.259310 0.0010 FIRE: 1 22:37:07 -4312.259310 0.0009 FIRE: 2 22:37:07 -4312.259311 0.0009 FIRE: 3 22:37:07 -4312.259311 0.0009 FIRE: 4 22:37:07 -4312.259312 0.0009 FIRE: 5 22:37:07 -4312.259313 0.0008 FIRE: 6 22:37:07 -4312.259314 0.0008 FIRE: 7 22:37:07 -4312.259316 0.0007 FIRE: 8 22:37:07 -4312.259317 0.0007 FIRE: 9 22:37:07 -4312.259319 0.0006 FIRE: 10 22:37:07 -4312.259322 0.0005 FIRE: 11 22:37:07 -4312.259324 0.0005 FIRE: 12 22:37:07 -4312.259327 0.0005 FIRE: 13 22:37:07 -4312.259331 0.0005 FIRE: 14 22:37:07 -4312.259334 0.0004 FIRE: 15 22:37:07 -4312.259338 0.0004 FIRE: 16 22:37:08 -4312.259342 0.0003 FIRE: 17 22:37:08 -4312.259345 0.0003 FIRE: 18 22:37:08 -4312.259348 0.0002 FIRE: 19 22:37:08 -4312.259350 0.0001 Optimization terminated successfully. Current function value: -2.128140 Iterations: 220 Function evaluations: 511 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -2.12813984487 Vacancy Formation Energy (unrelaxed): 0.779016658735 Unrelaxed Cell Volume: 16400.3220873 Relaxed Cell Volume: 16173.5281268 Relaxation Volume: 226.793960444 Relaxed Cell Vector: [22.529695933793644, -11.264847855029007, 19.511289568756236, 6.5278102672517285e-06, -3.225847330829794e-06, 36.79270893056385] Unrelaxed Cell Vector: [22.3163505271, -11.15817526355, 19.326526476226842, 0.0, 0.0, 38.02554058926] Relaxed Cell: [[ 2.25296959e+01 0.00000000e+00 0.00000000e+00] [-1.12648479e+01 1.95112896e+01 0.00000000e+00] [ 6.52781027e-06 -3.22584733e-06 3.67927089e+01]] Unrelaxed Cell: [[ 22.31635053 0. 0. ] [-11.15817526 19.32652648 0. ] [ 0. 0. 38.02554059]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.7790166587349177, 0.7790166587355998, 0.7790166587346903] Formation Energy By Size: [-0.3185409659358811, -1.0739294044924463, -2.128139844868201] Relaxation Volume By Size: [88.5828158060167, 146.25202667917802, 226.79396044424357] [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: [0.77901666 0.77901666] Fitting Results: (array([ 7.79016659e-01, -2.02365938e-10]), 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: [-0.31854097 -1.0739294 ] Fitting Results: (array([ -2.11155089, 224.12624001]), 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: [ 88.58281581 146.25202668] Fitting Results: (array([ 225.46797568, -17110.64498434]), 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: [0.77901666 0.77901666] Fitting Results: (array([7.79016659e-01, 5.30515323e-10]), 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: [-1.0739294 -2.12813984] Fitting Results: (array([ -3.92112768, 614.99482761]), 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: [146.25202668 226.79396044] Fitting Results: (array([ 363.77866669, -46985.75424241]), 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: [0.77901666 0.77901666 0.77901666] Fitting Results: (array([7.79016659e-01, 1.03404542e-11]), array([4.46659346e-25]), 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: [-0.31854097 -1.0739294 -2.12813984] Fitting Results: (array([ -2.92277977, 337.58131684]), array([0.12701011]), 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: [ 88.58281581 146.25202668 226.79396044] Fitting Results: (array([ 287.47232261, -25782.31347802]), array([741.98606132]), 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: [0.77901666 0.77901666 0.77901666] Fitting Results: (array([ 7.79016659e-01, 4.46181632e-09, -1.89767034e-08]), 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: [-0.31854097 -1.0739294 -2.12813984] Fitting Results: (array([-5.81826464e+00, 2.71133117e+03, -1.01193286e+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: [ 88.58281581 146.25202668 226.79396044] Fitting Results: (array([ 5.08781810e+02, -2.07214228e+05, 7.73446769e+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: [0.77901666 0.77901666 0.77901666] Fitting Results: (array([ 7.79016659e-01, 2.32389871e-09, -4.44862582e-08]), 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: [-0.31854097 -1.0739294 -2.12813984] Fitting Results: (array([-5.29769627e+00, 1.57128644e+03, -2.37223006e+04]), 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: [ 88.58281581 146.25202668 226.79396044] Fitting Results: (array([ 4.68993407e+02, -1.20077625e+05, 1.81315753e+06]), 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: [0.77901666 0.77901666 0.77901666] Fitting Results: (array([ 7.79016659e-01, 1.61827773e-09, -1.44160899e-07]), 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: [-0.31854097 -1.0739294 -2.12813984] Fitting Results: (array([-4.95872905e+00, 1.19501400e+03, -7.68738105e+04]), 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: [ 88.58281581 146.25202668 226.79396044] Fitting Results: (array([ 4.43085256e+02, -9.13181374e+04, 5.87566656e+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([0.7790166587365368, 0.7790166587331436]) list([0.7790166587350158]) list([0.7790166587295855]) list([0.7790166587305618]) list([0.7790166587311979])] Formation Energy Fits By Size: [list([-2.1115508860261896, -3.9211276804679103]) list([-2.9227797689467923]) list([-5.818264642382614]) list([-5.297696271846424]) list([-4.958729053427607])] Relaxation Volume Fits By Size: [list([225.4679756807732, 363.7786666903393]) list([287.4723226133292]) list([508.7818104906903]) list([468.9934073304935]) list([443.08525557197083])] [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" 0.7790166587331436 "source-unit" "eV" "source-std-uncert-value" 3.996079976786875e-05 } "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" 3.1880500752999996 "source-unit" "angstrom" } "host-b" { "source-value" 3.188050075299999 "source-unit" "angstrom" } "host-c" { "source-value" 5.43222008418 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.292162350563655 "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" 3.1880500752999996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.188050075299999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43222008418 "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" [ "Zr" ] } } { "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" -3.9211276804679103 "source-unit" "eV" "source-std-uncert-value" 1.8971369623355654 } "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" 3.1880500752999996 "source-unit" "angstrom" } "host-b" { "source-value" 3.188050075299999 "source-unit" "angstrom" } "host-c" { "source-value" 5.43222008418 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.292162350563655 "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" 3.1880500752999996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.188050075299999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43222008418 "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" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 363.7786666903393 "source-unit" "angstrom^3" "source-std-uncert-value" 145.00315759844725 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { 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