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: Rb bcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [4.8430149257183075] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[24.21507463 0. 0. ] [ 0. 24.21507463 0. ] [ 0. 0. 24.21507463]] Unrelaxed Cell Vector: [24.215074628591537, 0.0, 24.215074628591537, 0.0, 0.0, 24.215074628591537] Unrelaxed Cell Energy: -931.8398694785919 Energy of Unrelaxed Cell With Vacancy: -931.8398694785919 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:01 -924.385151* 0.5947 FIRE: 1 13:45:01 -924.417892* 0.5626 FIRE: 2 13:45:01 -924.476917* 0.5040 FIRE: 3 13:45:01 -924.552501* 0.4291 FIRE: 4 13:45:01 -924.635941* 0.3492 FIRE: 5 13:45:01 -924.722168* 0.2748 FIRE: 6 13:45:01 -924.809414* 0.2160 FIRE: 7 13:45:01 -924.897138* 0.2048 FIRE: 8 13:45:01 -924.993635* 0.1741 FIRE: 9 13:45:01 -925.097258* 0.1327 FIRE: 10 13:45:01 -925.205578* 0.1152 FIRE: 11 13:45:01 -925.315307* 0.0954 FIRE: 12 13:45:01 -925.416281* 0.0826 FIRE: 13 13:45:01 -925.494638* 0.0793 FIRE: 14 13:45:01 -925.546801* 0.0772 FIRE: 15 13:45:01 -925.571850* 0.0802 FIRE: 16 13:45:01 -925.569202* 0.0495 FIRE: 17 13:45:01 -925.571558* 0.0466 FIRE: 18 13:45:01 -925.575749* 0.0430 FIRE: 19 13:45:01 -925.580956* 0.0384 FIRE: 20 13:45:01 -925.586371* 0.0327 FIRE: 21 13:45:01 -925.591426* 0.0262 FIRE: 22 13:45:01 -925.595805* 0.0252 FIRE: 23 13:45:01 -925.599348* 0.0317 FIRE: 24 13:45:01 -925.602188* 0.0344 FIRE: 25 13:45:01 -925.603957* 0.0292 FIRE: 26 13:45:01 -925.604377* 0.0165 FIRE: 27 13:45:01 -925.604457* 0.0159 FIRE: 28 13:45:01 -925.604607* 0.0149 FIRE: 29 13:45:02 -925.604811* 0.0133 FIRE: 30 13:45:02 -925.605047* 0.0115 FIRE: 31 13:45:02 -925.605294* 0.0099 FIRE: 32 13:45:02 -925.605534* 0.0085 FIRE: 33 13:45:02 -925.605754* 0.0092 FIRE: 34 13:45:02 -925.605965* 0.0097 FIRE: 35 13:45:02 -925.606149* 0.0091 FIRE: 36 13:45:02 -925.606291* 0.0072 FIRE: 37 13:45:02 -925.606375* 0.0042 FIRE: 38 13:45:02 -925.606401* 0.0044 FIRE: 39 13:45:02 -925.606406* 0.0043 FIRE: 40 13:45:02 -925.606416* 0.0040 FIRE: 41 13:45:02 -925.606430* 0.0037 FIRE: 42 13:45:02 -925.606447* 0.0033 FIRE: 43 13:45:02 -925.606466* 0.0028 FIRE: 44 13:45:02 -925.606485* 0.0026 FIRE: 45 13:45:02 -925.606503* 0.0024 FIRE: 46 13:45:02 -925.606522* 0.0023 FIRE: 47 13:45:02 -925.606540* 0.0023 FIRE: 48 13:45:02 -925.606555* 0.0022 FIRE: 49 13:45:02 -925.606567* 0.0019 FIRE: 50 13:45:02 -925.606574* 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -30.871955 Iterations: 449 Function evaluations: 794 Current VFE: -30.871954991896587 Energy of Supercell: -931.8398694785919 Unrelaxed Cell Volume: 14198.989417836076 Current Relaxed Cell Volume: 13906.341915160994 Current Relaxation Volume: 292.64750267508134 Current Cell: [[ 2.15492330e+01 0.00000000e+00 0.00000000e+00] [-6.47190343e-04 2.15492332e+01 0.00000000e+00] [-3.24736993e-03 -1.31349957e-03 2.99467201e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:15 -958.984465* 3.7828 FIRE: 1 13:45:15 -960.411872* 2.8237 FIRE: 2 13:45:15 -962.117878* 1.7200 FIRE: 3 13:45:15 -963.334068* 1.2060 FIRE: 4 13:45:15 -964.213062* 1.0294 FIRE: 5 13:45:15 -964.851297* 0.8222 FIRE: 6 13:45:15 -965.305409* 0.5812 FIRE: 7 13:45:15 -965.607135* 0.5578 FIRE: 8 13:45:15 -965.777147* 0.4917 FIRE: 9 13:45:15 -965.826840* 0.6002 FIRE: 10 13:45:15 -965.851387* 0.5741 FIRE: 11 13:45:15 -965.896873* 0.5239 FIRE: 12 13:45:15 -965.956766* 0.4532 FIRE: 13 13:45:15 -966.022836* 0.3670 FIRE: 14 13:45:15 -966.086673* 0.2718 FIRE: 15 13:45:15 -966.141210* 0.2273 FIRE: 16 13:45:15 -966.182024* 0.1925 FIRE: 17 13:45:15 -966.210058* 0.1747 FIRE: 18 13:45:15 -966.223933* 0.1760 FIRE: 19 13:45:15 -966.226899* 0.1991 FIRE: 20 13:45:15 -966.228413* 0.1962 FIRE: 21 13:45:15 -966.231345* 0.1905 FIRE: 22 13:45:15 -966.235503* 0.1821 FIRE: 23 13:45:15 -966.240624* 0.1712 FIRE: 24 13:45:15 -966.246387* 0.1580 FIRE: 25 13:45:16 -966.252448* 0.1428 FIRE: 26 13:45:16 -966.258459* 0.1259 FIRE: 27 13:45:16 -966.264669* 0.1058 FIRE: 28 13:45:16 -966.270605* 0.0828 FIRE: 29 13:45:16 -966.275720* 0.0665 FIRE: 30 13:45:16 -966.279591* 0.0798 FIRE: 31 13:45:16 -966.282195* 0.0878 FIRE: 32 13:45:16 -966.284039* 0.0884 FIRE: 33 13:45:16 -966.285932* 0.0804 FIRE: 34 13:45:16 -966.288580* 0.0635 FIRE: 35 13:45:16 -966.292145* 0.0605 FIRE: 36 13:45:16 -966.295921* 0.0477 FIRE: 37 13:45:16 -966.298400* 0.0265 FIRE: 38 13:45:16 -966.298127* 0.0448 FIRE: 39 13:45:16 -966.298298* 0.0430 FIRE: 40 13:45:16 -966.298611* 0.0396 FIRE: 41 13:45:16 -966.299015* 0.0348 FIRE: 42 13:45:16 -966.299447* 0.0287 FIRE: 43 13:45:16 -966.299846* 0.0217 FIRE: 44 13:45:16 -966.300167* 0.0144 FIRE: 45 13:45:16 -966.300396* 0.0135 FIRE: 46 13:45:16 -966.300566* 0.0164 FIRE: 47 13:45:16 -966.300707* 0.0177 FIRE: 48 13:45:16 -966.300869* 0.0170 FIRE: 49 13:45:16 -966.301077* 0.0138 FIRE: 50 13:45:16 -966.301296* 0.0083 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.703371 Iterations: 339 Function evaluations: 642 Current VFE: -38.70337089341149 Energy of Supercell: -931.8398694785919 Unrelaxed Cell Volume: 14198.989417836076 Current Relaxed Cell Volume: 13846.193852153958 Current Relaxation Volume: 352.79556568211774 Current Cell: [[ 2.13943599e+01 0.00000000e+00 0.00000000e+00] [-7.30526402e-04 2.13943598e+01 0.00000000e+00] [-6.44127761e-04 -2.07174829e-03 3.02504482e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:27 -966.815881* 0.0975 FIRE: 1 13:45:27 -966.816375* 0.0896 FIRE: 2 13:45:28 -966.817204* 0.0748 FIRE: 3 13:45:28 -966.818121* 0.0550 FIRE: 4 13:45:28 -966.818911* 0.0330 FIRE: 5 13:45:28 -966.819470* 0.0237 FIRE: 6 13:45:28 -966.819815* 0.0240 FIRE: 7 13:45:28 -966.820008* 0.0207 FIRE: 8 13:45:28 -966.820107* 0.0278 FIRE: 9 13:45:28 -966.820130* 0.0272 FIRE: 10 13:45:28 -966.820173* 0.0260 FIRE: 11 13:45:28 -966.820233* 0.0242 FIRE: 12 13:45:28 -966.820303* 0.0219 FIRE: 13 13:45:28 -966.820378* 0.0192 FIRE: 14 13:45:28 -966.820451* 0.0162 FIRE: 15 13:45:28 -966.820515* 0.0129 FIRE: 16 13:45:28 -966.820573* 0.0092 FIRE: 17 13:45:28 -966.820617* 0.0051 FIRE: 18 13:45:28 -966.820642* 0.0063 FIRE: 19 13:45:28 -966.820652* 0.0095 FIRE: 20 13:45:28 -966.820653* 0.0093 FIRE: 21 13:45:28 -966.820656* 0.0091 FIRE: 22 13:45:28 -966.820660* 0.0088 FIRE: 23 13:45:28 -966.820665* 0.0083 FIRE: 24 13:45:28 -966.820671* 0.0078 FIRE: 25 13:45:28 -966.820678* 0.0072 FIRE: 26 13:45:28 -966.820685* 0.0065 FIRE: 27 13:45:28 -966.820692* 0.0056 FIRE: 28 13:45:28 -966.820700* 0.0046 FIRE: 29 13:45:28 -966.820708* 0.0035 FIRE: 30 13:45:28 -966.820715* 0.0022 FIRE: 31 13:45:28 -966.820721* 0.0026 FIRE: 32 13:45:28 -966.820727* 0.0031 FIRE: 33 13:45:28 -966.820733* 0.0034 FIRE: 34 13:45:28 -966.820740* 0.0035 FIRE: 35 13:45:28 -966.820747* 0.0031 FIRE: 36 13:45:28 -966.820755* 0.0024 FIRE: 37 13:45:28 -966.820760* 0.0013 FIRE: 38 13:45:28 -966.820762* 0.0008 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.708320 Iterations: 608 Function evaluations: 1016 Current VFE: -38.70831958178803 Energy of Supercell: -931.8398694785919 Unrelaxed Cell Volume: 14198.989417836076 Current Relaxed Cell Volume: 13846.10048514877 Current Relaxation Volume: 352.888932687305 Current Cell: [[ 2.13930445e+01 0.00000000e+00 0.00000000e+00] [-9.29547303e-06 2.13930456e+01 0.00000000e+00] [-2.53348290e-06 -9.18317080e-06 3.02539628e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:47 -966.820830* 0.0011 FIRE: 1 13:45:47 -966.820830* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.708320 Iterations: 138 Function evaluations: 316 Current VFE: -38.70831992090871 Energy of Supercell: -931.8398694785919 Unrelaxed Cell Volume: 14198.989417836076 Current Relaxed Cell Volume: 13846.100194565426 Current Relaxation Volume: 352.8892232706494 Current Cell: [[ 2.13930445e+01 0.00000000e+00 0.00000000e+00] [-9.45009305e-06 2.13930446e+01 0.00000000e+00] [-2.57679752e-06 -9.33587140e-06 3.02539636e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:52 -966.820830* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -38.708320 Iterations: 126 Function evaluations: 295 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:57 -966.820830* 0.0009 FIRE: 1 13:45:57 -966.820830* 0.0008 FIRE: 2 13:45:57 -966.820831* 0.0006 FIRE: 3 13:45:57 -966.820831* 0.0003 FIRE: 4 13:45:57 -966.820831* 0.0002 FIRE: 5 13:45:57 -966.820831* 0.0003 FIRE: 6 13:45:57 -966.820831* 0.0003 FIRE: 7 13:45:57 -966.820831* 0.0003 FIRE: 8 13:45:57 -966.820831* 0.0003 FIRE: 9 13:45:58 -966.820831* 0.0002 FIRE: 10 13:45:58 -966.820831* 0.0002 FIRE: 11 13:45:58 -966.820831* 0.0001 FIRE: 12 13:45:58 -966.820831* 0.0001 FIRE: 13 13:45:58 -966.820831* 0.0001 FIRE: 14 13:45:58 -966.820831* 0.0001 FIRE: 15 13:45:58 -966.820831* 0.0001 FIRE: 16 13:45:58 -966.820831* 0.0001 FIRE: 17 13:45:58 -966.820831* 0.0001 FIRE: 18 13:45:58 -966.820831* 0.0001 FIRE: 19 13:45:58 -966.820831* 0.0001 FIRE: 20 13:45:58 -966.820831* 0.0001 Optimization terminated successfully. Current function value: -38.708321 Iterations: 205 Function evaluations: 462 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -38.708321230296974 Vacancy Formation Energy (unrelaxed): 3.7273594779092036 Unrelaxed Cell Volume: 14198.989417836076 Relaxed Cell Volume: 13846.100194565426 Relaxation Volume: 352.8892232706494 Relaxed Cell Vector: [21.39304107945519, -9.439217884308715e-06, 21.393040847457115, -2.6497431954616595e-06, -9.234267238147245e-06, 30.253969559087075] Unrelaxed Cell Vector: [24.215074628591537, 0.0, 24.215074628591537, 0.0, 0.0, 24.215074628591537] Relaxed Cell: [[ 2.13930411e+01 0.00000000e+00 0.00000000e+00] [-9.43921788e-06 2.13930408e+01 0.00000000e+00] [-2.64974320e-06 -9.23426724e-06 3.02539696e+01]] Unrelaxed Cell: [[24.21507463 0. 0. ] [ 0. 24.21507463 0. ] [ 0. 0. 24.21507463]] Supercell Size: 6 Unrelaxed Cell: [[29.05808955 0. 0. ] [ 0. 29.05808955 0. ] [ 0. 0. 29.05808955]] Unrelaxed Cell Vector: [29.058089554309845, 0.0, 29.058089554309845, 0.0, 0.0, 29.058089554309845] Unrelaxed Cell Energy: -1610.2192944587641 Energy of Unrelaxed Cell With Vacancy: -1610.2192944587641 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:06 -1602.764576* 0.5947 FIRE: 1 13:46:06 -1602.797318* 0.5626 FIRE: 2 13:46:06 -1602.856343* 0.5040 FIRE: 3 13:46:06 -1602.931928* 0.4291 FIRE: 4 13:46:06 -1603.015368* 0.3492 FIRE: 5 13:46:06 -1603.101593* 0.2748 FIRE: 6 13:46:06 -1603.188832* 0.2160 FIRE: 7 13:46:06 -1603.276543* 0.2049 FIRE: 8 13:46:06 -1603.373020* 0.1742 FIRE: 9 13:46:06 -1603.476626* 0.1329 FIRE: 10 13:46:06 -1603.585050* 0.1158 FIRE: 11 13:46:06 -1603.695871* 0.0966 FIRE: 12 13:46:06 -1603.802750* 0.0877 FIRE: 13 13:46:06 -1603.899862* 0.0876 FIRE: 14 13:46:06 -1603.992477* 0.0794 FIRE: 15 13:46:06 -1604.081226* 0.0895 FIRE: 16 13:46:06 -1604.161143* 0.0893 FIRE: 17 13:46:06 -1604.224885* 0.0819 FIRE: 18 13:46:06 -1604.267460* 0.0562 FIRE: 19 13:46:06 -1604.289109* 0.0615 FIRE: 20 13:46:06 -1604.296054* 0.0740 FIRE: 21 13:46:06 -1604.301810* 0.0617 FIRE: 22 13:46:06 -1604.310695* 0.0411 FIRE: 23 13:46:06 -1604.319508* 0.0245 FIRE: 24 13:46:06 -1604.326309* 0.0200 FIRE: 25 13:46:06 -1604.330534* 0.0333 FIRE: 26 13:46:06 -1604.332630* 0.0411 FIRE: 27 13:46:06 -1604.333754* 0.0362 FIRE: 28 13:46:06 -1604.334072* 0.0348 FIRE: 29 13:46:06 -1604.334663* 0.0320 FIRE: 30 13:46:06 -1604.335447* 0.0281 FIRE: 31 13:46:06 -1604.336324* 0.0233 FIRE: 32 13:46:06 -1604.337197* 0.0180 FIRE: 33 13:46:06 -1604.337981* 0.0142 FIRE: 34 13:46:06 -1604.338616* 0.0114 FIRE: 35 13:46:06 -1604.339095* 0.0072 FIRE: 36 13:46:06 -1604.339323* 0.0065 FIRE: 37 13:46:06 -1604.339263* 0.0085 FIRE: 38 13:46:06 -1604.339274* 0.0084 FIRE: 39 13:46:06 -1604.339297* 0.0082 FIRE: 40 13:46:06 -1604.339329* 0.0079 FIRE: 41 13:46:06 -1604.339369* 0.0074 FIRE: 42 13:46:06 -1604.339416* 0.0069 FIRE: 43 13:46:06 -1604.339466* 0.0063 FIRE: 44 13:46:06 -1604.339519* 0.0057 FIRE: 45 13:46:06 -1604.339577* 0.0050 FIRE: 46 13:46:06 -1604.339637* 0.0042 FIRE: 47 13:46:06 -1604.339698* 0.0033 FIRE: 48 13:46:06 -1604.339754* 0.0024 FIRE: 49 13:46:06 -1604.339800* 0.0017 FIRE: 50 13:46:07 -1604.339834* 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -54.347140727415535 Energy of Supercell: -1610.2192944587641 Unrelaxed Cell Volume: 24535.85371402076 Current Relaxed Cell Volume: 24053.941397540326 Current Relaxation Volume: 481.9123164804332 Current Cell: [[ 2.58802693e+01 0.00000000e+00 0.00000000e+00] [-5.40824009e-03 2.58802690e+01 0.00000000e+00] [-5.23462857e-04 -6.08660500e-04 3.59127508e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:59 -1660.839076* 4.8345 FIRE: 1 13:46:59 -1663.524726* 3.3326 FIRE: 2 13:46:59 -1665.933603* 2.1403 FIRE: 3 13:46:59 -1667.839752* 1.3949 FIRE: 4 13:46:59 -1669.391461* 1.2913 FIRE: 5 13:46:59 -1670.677613* 1.1932 FIRE: 6 13:46:59 -1671.748183* 1.0648 FIRE: 7 13:46:59 -1672.629091* 0.9038 FIRE: 8 13:46:59 -1673.336237* 0.7110 FIRE: 9 13:46:59 -1673.878929* 0.5060 FIRE: 10 13:46:59 -1674.265375* 0.4453 FIRE: 11 13:46:59 -1674.507006* 0.5667 FIRE: 12 13:46:59 -1674.620867* 0.6172 FIRE: 13 13:46:59 -1674.630711* 0.5940 FIRE: 14 13:46:59 -1674.691315* 0.5463 FIRE: 15 13:46:59 -1674.793855* 0.4577 FIRE: 16 13:46:59 -1674.908548* 0.3408 FIRE: 17 13:46:59 -1675.006250* 0.2127 FIRE: 18 13:46:59 -1675.069468* 0.2183 FIRE: 19 13:46:59 -1675.097933* 0.2165 FIRE: 20 13:46:59 -1675.103636* 0.1752 FIRE: 21 13:46:59 -1675.105922* 0.1711 FIRE: 22 13:46:59 -1675.110295* 0.1633 FIRE: 23 13:46:59 -1675.116382* 0.1517 FIRE: 24 13:46:59 -1675.123678* 0.1369 FIRE: 25 13:46:59 -1675.131606* 0.1192 FIRE: 26 13:46:59 -1675.139591* 0.0999 FIRE: 27 13:46:59 -1675.147133* 0.0834 FIRE: 28 13:46:59 -1675.154524* 0.0739 FIRE: 29 13:46:59 -1675.161281* 0.0919 FIRE: 30 13:46:59 -1675.167146* 0.1045 FIRE: 31 13:46:59 -1675.172277* 0.1079 FIRE: 32 13:46:59 -1675.177196* 0.0993 FIRE: 33 13:46:59 -1675.182453* 0.0811 FIRE: 34 13:46:59 -1675.188256* 0.0683 FIRE: 35 13:46:59 -1675.194344* 0.0593 FIRE: 36 13:47:00 -1675.200241* 0.0488 FIRE: 37 13:47:00 -1675.205461* 0.0585 FIRE: 38 13:47:00 -1675.208930* 0.0443 FIRE: 39 13:47:00 -1675.208466* 0.0244 FIRE: 40 13:47:00 -1675.208666* 0.0236 FIRE: 41 13:47:00 -1675.209027* 0.0219 FIRE: 42 13:47:00 -1675.209481* 0.0195 FIRE: 43 13:47:00 -1675.209951* 0.0163 FIRE: 44 13:47:00 -1675.210368* 0.0134 FIRE: 45 13:47:00 -1675.210695* 0.0114 FIRE: 46 13:47:00 -1675.210936* 0.0117 FIRE: 47 13:47:00 -1675.211142* 0.0124 FIRE: 48 13:47:00 -1675.211351* 0.0136 FIRE: 49 13:47:00 -1675.211596* 0.0142 FIRE: 50 13:47:00 -1675.211872* 0.0123 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -69.807042 Iterations: 321 Function evaluations: 610 Current VFE: -69.80704217848506 Energy of Supercell: -1610.2192944587641 Unrelaxed Cell Volume: 24535.85371402076 Current Relaxed Cell Volume: 23927.67921258045 Current Relaxation Volume: 608.1745014403095 Current Cell: [[ 2.56731176e+01 0.00000000e+00 0.00000000e+00] [-1.24772971e-04 2.56731175e+01 0.00000000e+00] [-6.67550562e-04 -8.97471285e-04 3.63030704e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:47:21 -1676.298977* 0.1001 FIRE: 1 13:47:21 -1676.299562* 0.0924 FIRE: 2 13:47:21 -1676.300539* 0.0778 FIRE: 3 13:47:21 -1676.301614* 0.0583 FIRE: 4 13:47:21 -1676.302534* 0.0364 FIRE: 5 13:47:21 -1676.303189* 0.0248 FIRE: 6 13:47:21 -1676.303611* 0.0258 FIRE: 7 13:47:21 -1676.303872* 0.0223 FIRE: 8 13:47:21 -1676.304028* 0.0293 FIRE: 9 13:47:21 -1676.304054* 0.0286 FIRE: 10 13:47:21 -1676.304104* 0.0274 FIRE: 11 13:47:22 -1676.304173* 0.0256 FIRE: 12 13:47:22 -1676.304255* 0.0233 FIRE: 13 13:47:22 -1676.304343* 0.0205 FIRE: 14 13:47:22 -1676.304429* 0.0174 FIRE: 15 13:47:22 -1676.304507* 0.0140 FIRE: 16 13:47:22 -1676.304580* 0.0102 FIRE: 17 13:47:22 -1676.304640* 0.0061 FIRE: 18 13:47:22 -1676.304686* 0.0063 FIRE: 19 13:47:22 -1676.304719* 0.0094 FIRE: 20 13:47:22 -1676.304749* 0.0114 FIRE: 21 13:47:22 -1676.304785* 0.0121 FIRE: 22 13:47:22 -1676.304833* 0.0111 FIRE: 23 13:47:22 -1676.304888* 0.0085 FIRE: 24 13:47:22 -1676.304937* 0.0046 FIRE: 25 13:47:22 -1676.304963* 0.0032 FIRE: 26 13:47:22 -1676.304959* 0.0039 FIRE: 27 13:47:22 -1676.304962* 0.0037 FIRE: 28 13:47:22 -1676.304968* 0.0032 FIRE: 29 13:47:22 -1676.304975* 0.0027 FIRE: 30 13:47:22 -1676.304982* 0.0020 FIRE: 31 13:47:22 -1676.304988* 0.0012 FIRE: 32 13:47:22 -1676.304992* 0.0008 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: -69.813097 Iterations: 374 Function evaluations: 684 Current VFE: -69.8130972641336 Energy of Supercell: -1610.2192944587641 Unrelaxed Cell Volume: 24535.85371402076 Current Relaxed Cell Volume: 23927.56478790273 Current Relaxation Volume: 608.288926118028 Current Cell: [[ 2.56721019e+01 0.00000000e+00 0.00000000e+00] [-2.85928463e-04 2.56721020e+01 0.00000000e+00] [-4.02128898e-05 -1.19552073e-05 3.63057693e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:47:57 -1676.305032* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -69.813098 Iterations: 227 Function evaluations: 456 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:18 -1676.305033* 0.0008 FIRE: 1 13:48:18 -1676.305033* 0.0009 FIRE: 2 13:48:18 -1676.305034* 0.0009 FIRE: 3 13:48:18 -1676.305035* 0.0009 FIRE: 4 13:48:18 -1676.305036* 0.0009 FIRE: 5 13:48:18 -1676.305037* 0.0009 FIRE: 6 13:48:18 -1676.305038* 0.0007 FIRE: 7 13:48:18 -1676.305039* 0.0005 FIRE: 8 13:48:18 -1676.305040* 0.0005 FIRE: 9 13:48:18 -1676.305040* 0.0005 FIRE: 10 13:48:18 -1676.305041* 0.0003 FIRE: 11 13:48:18 -1676.305040* 0.0002 FIRE: 12 13:48:18 -1676.305040* 0.0002 FIRE: 13 13:48:18 -1676.305041* 0.0002 FIRE: 14 13:48:18 -1676.305041* 0.0002 FIRE: 15 13:48:18 -1676.305041* 0.0002 FIRE: 16 13:48:18 -1676.305041* 0.0002 FIRE: 17 13:48:18 -1676.305041* 0.0001 FIRE: 18 13:48:18 -1676.305041* 0.0001 FIRE: 19 13:48:18 -1676.305041* 0.0001 FIRE: 20 13:48:18 -1676.305041* 0.0001 Optimization terminated successfully. Current function value: -69.813106 Iterations: 348 Function evaluations: 680 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -69.8131059580578 Vacancy Formation Energy (unrelaxed): 3.727359477926939 Unrelaxed Cell Volume: 24535.85371402076 Relaxed Cell Volume: 23927.56478790273 Relaxation Volume: 608.288926118028 Relaxed Cell Vector: [25.67211259513219, -1.1856081142001057e-06, 25.672111910420938, -1.0090372140928514e-06, -2.1539077020769043e-05, 36.305740050153304] Unrelaxed Cell Vector: [29.058089554309845, 0.0, 29.058089554309845, 0.0, 0.0, 29.058089554309845] Relaxed Cell: [[ 2.56721126e+01 0.00000000e+00 0.00000000e+00] [-1.18560811e-06 2.56721119e+01 0.00000000e+00] [-1.00903721e-06 -2.15390770e-05 3.63057401e+01]] Unrelaxed Cell: [[29.05808955 0. 0. ] [ 0. 29.05808955 0. ] [ 0. 0. 29.05808955]] Supercell Size: 7 Unrelaxed Cell: [[33.90110448 0. 0. ] [ 0. 33.90110448 0. ] [ 0. 0. 33.90110448]] Unrelaxed Cell Vector: [33.90110448002815, 0.0, 33.90110448002815, 0.0, 0.0, 33.90110448002815] Unrelaxed Cell Energy: -2556.968601851828 Energy of Unrelaxed Cell With Vacancy: -2556.968601851828 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:36 -2549.513883* 0.5947 FIRE: 1 13:48:36 -2549.546625* 0.5626 FIRE: 2 13:48:36 -2549.605650* 0.5040 FIRE: 3 13:48:36 -2549.681236* 0.4291 FIRE: 4 13:48:36 -2549.764676* 0.3492 FIRE: 5 13:48:36 -2549.850900* 0.2748 FIRE: 6 13:48:37 -2549.938138* 0.2160 FIRE: 7 13:48:37 -2550.025846* 0.2049 FIRE: 8 13:48:37 -2550.122318* 0.1742 FIRE: 9 13:48:37 -2550.225914* 0.1329 FIRE: 10 13:48:37 -2550.334319* 0.1159 FIRE: 11 13:48:37 -2550.445123* 0.0967 FIRE: 12 13:48:37 -2550.552123* 0.0878 FIRE: 13 13:48:37 -2550.650351* 0.0878 FIRE: 14 13:48:37 -2550.748228* 0.0797 FIRE: 15 13:48:37 -2550.852825* 0.0911 FIRE: 16 13:48:37 -2550.965730* 0.0912 FIRE: 17 13:48:37 -2551.080730* 0.0909 FIRE: 18 13:48:37 -2551.188507* 0.0863 FIRE: 19 13:48:37 -2551.283965* 0.0872 FIRE: 20 13:48:37 -2551.368506* 0.0772 FIRE: 21 13:48:37 -2551.446261* 0.0594 FIRE: 22 13:48:37 -2551.520997* 0.0546 FIRE: 23 13:48:37 -2551.594296* 0.0514 FIRE: 24 13:48:37 -2551.663625* 0.0377 FIRE: 25 13:48:37 -2551.723917* 0.0300 FIRE: 26 13:48:37 -2551.771120* 0.0262 FIRE: 27 13:48:37 -2551.803586* 0.0182 FIRE: 28 13:48:37 -2551.821378* 0.0253 FIRE: 29 13:48:37 -2551.823452* 0.0202 FIRE: 30 13:48:37 -2551.829399* 0.0155 FIRE: 31 13:48:37 -2551.834852* 0.0144 FIRE: 32 13:48:37 -2551.837888* 0.0278 FIRE: 33 13:48:37 -2551.839840* 0.0137 FIRE: 34 13:48:37 -2551.840509* 0.0217 FIRE: 35 13:48:37 -2551.840948* 0.0156 FIRE: 36 13:48:37 -2551.841518* 0.0117 FIRE: 37 13:48:37 -2551.841898* 0.0108 FIRE: 38 13:48:37 -2551.842095* 0.0160 FIRE: 39 13:48:37 -2551.842385* 0.0189 FIRE: 40 13:48:37 -2551.842915* 0.0165 FIRE: 41 13:48:37 -2551.843552* 0.0101 FIRE: 42 13:48:37 -2551.844097* 0.0065 FIRE: 43 13:48:37 -2551.844482* 0.0107 FIRE: 44 13:48:37 -2551.845040* 0.0094 FIRE: 45 13:48:37 -2551.845845* 0.0057 FIRE: 46 13:48:37 -2551.846512* 0.0142 FIRE: 47 13:48:37 -2551.847306* 0.0116 FIRE: 48 13:48:37 -2551.848321* 0.0059 FIRE: 49 13:48:37 -2551.849094* 0.0093 FIRE: 50 13:48:37 -2551.849939* 0.0094 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -75.180987 Iterations: 250 Function evaluations: 501 Current VFE: -75.18098701911595 Energy of Supercell: -2556.968601851828 Unrelaxed Cell Volume: 38962.02696254223 Current Relaxed Cell Volume: 38325.76878220913 Current Relaxation Volume: 636.2581803330977 Current Cell: [[ 3.03359903e+01 0.00000000e+00 0.00000000e+00] [-3.05914538e-04 4.16461161e+01 0.00000000e+00] [ 7.19773016e-04 4.67744144e-04 3.03359914e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:57 -2628.422229* 5.8346 FIRE: 1 13:48:57 -2633.011544* 4.0691 FIRE: 2 13:48:57 -2636.891335* 2.8317 FIRE: 3 13:48:57 -2640.251127* 1.9734 FIRE: 4 13:48:57 -2643.212097* 1.7861 FIRE: 5 13:48:57 -2645.851126* 1.7205 FIRE: 6 13:48:57 -2648.216837* 1.6382 FIRE: 7 13:48:57 -2650.339843* 1.5389 FIRE: 8 13:48:57 -2652.241741* 1.4212 FIRE: 9 13:48:57 -2653.936578* 1.2869 FIRE: 10 13:48:57 -2655.434694* 1.1381 FIRE: 11 13:48:57 -2656.744962* 0.9777 FIRE: 12 13:48:57 -2657.875985* 0.8091 FIRE: 13 13:48:57 -2658.837051* 0.6355 FIRE: 14 13:48:57 -2659.637809* 0.4669 FIRE: 15 13:48:57 -2660.288693* 0.3958 FIRE: 16 13:48:57 -2660.800694* 0.4498 FIRE: 17 13:48:57 -2661.185291* 0.4507 FIRE: 18 13:48:57 -2661.454740* 0.4026 FIRE: 19 13:48:57 -2661.621041* 0.3150 FIRE: 20 13:48:57 -2661.695185* 0.4151 FIRE: 21 13:48:57 -2661.857074* 0.3116 FIRE: 22 13:48:57 -2662.040414* 0.1514 FIRE: 23 13:48:57 -2662.128362* 0.1632 FIRE: 24 13:48:57 -2662.135762* 0.1984 FIRE: 25 13:48:57 -2662.147725* 0.1831 FIRE: 26 13:48:57 -2662.168366* 0.1541 FIRE: 27 13:48:57 -2662.192247* 0.1148 FIRE: 28 13:48:57 -2662.213663* 0.0710 FIRE: 29 13:48:57 -2662.228702* 0.0716 FIRE: 30 13:48:57 -2662.236832* 0.0921 FIRE: 31 13:48:57 -2662.240691* 0.0983 FIRE: 32 13:48:57 -2662.244026* 0.0896 FIRE: 33 13:48:57 -2662.249471* 0.0709 FIRE: 34 13:48:57 -2662.258285* 0.0566 FIRE: 35 13:48:57 -2662.269669* 0.0550 FIRE: 36 13:48:57 -2662.280714* 0.0492 FIRE: 37 13:48:57 -2662.286975* 0.0488 FIRE: 38 13:48:57 -2662.285266* 0.0305 FIRE: 39 13:48:57 -2662.286141* 0.0286 FIRE: 40 13:48:57 -2662.287649* 0.0249 FIRE: 41 13:48:57 -2662.289387* 0.0199 FIRE: 42 13:48:57 -2662.290913* 0.0138 FIRE: 43 13:48:57 -2662.291898* 0.0123 FIRE: 44 13:48:57 -2662.292251* 0.0110 FIRE: 45 13:48:57 -2662.292270* 0.0110 FIRE: 46 13:48:57 -2662.292308* 0.0108 FIRE: 47 13:48:57 -2662.292360* 0.0105 FIRE: 48 13:48:57 -2662.292425* 0.0102 FIRE: 49 13:48:57 -2662.292500* 0.0098 FIRE: 50 13:48:57 -2662.292579* 0.0094 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -113.209001 Iterations: 209 Function evaluations: 444 Current VFE: -113.20900110299499 Energy of Supercell: -2556.968601851828 Unrelaxed Cell Volume: 38962.02696254223 Current Relaxed Cell Volume: 37997.48311715948 Current Relaxation Volume: 964.5438453827519 Current Cell: [[ 2.99522201e+01 0.00000000e+00 0.00000000e+00] [-3.16787981e-04 4.23542295e+01 0.00000000e+00] [ 7.04070751e-04 4.70359652e-04 2.99522207e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:15 -2666.450243* 0.1409 FIRE: 1 13:49:15 -2666.451440* 0.1299 FIRE: 2 13:49:15 -2666.453443* 0.1093 FIRE: 3 13:49:15 -2666.455666* 0.0818 FIRE: 4 13:49:15 -2666.457613* 0.0513 FIRE: 5 13:49:15 -2666.459069* 0.0346 FIRE: 6 13:49:15 -2666.460082* 0.0362 FIRE: 7 13:49:15 -2666.460761* 0.0326 FIRE: 8 13:49:15 -2666.461205* 0.0402 FIRE: 9 13:49:15 -2666.461431* 0.0492 FIRE: 10 13:49:15 -2666.461503* 0.0476 FIRE: 11 13:49:15 -2666.461638* 0.0445 FIRE: 12 13:49:15 -2666.461822* 0.0400 FIRE: 13 13:49:15 -2666.462035* 0.0343 FIRE: 14 13:49:15 -2666.462256* 0.0279 FIRE: 15 13:49:15 -2666.462469* 0.0211 FIRE: 16 13:49:15 -2666.462660* 0.0144 FIRE: 17 13:49:15 -2666.462838* 0.0081 FIRE: 18 13:49:15 -2666.462990* 0.0071 FIRE: 19 13:49:15 -2666.463109* 0.0059 FIRE: 20 13:49:15 -2666.463193* 0.0109 FIRE: 21 13:49:15 -2666.463257* 0.0161 FIRE: 22 13:49:15 -2666.463330* 0.0191 FIRE: 23 13:49:15 -2666.463439* 0.0188 FIRE: 24 13:49:16 -2666.463587* 0.0148 FIRE: 25 13:49:16 -2666.463731* 0.0076 FIRE: 26 13:49:16 -2666.463825* 0.0058 FIRE: 27 13:49:16 -2666.463851* 0.0061 FIRE: 28 13:49:16 -2666.463859* 0.0055 FIRE: 29 13:49:16 -2666.463874* 0.0045 FIRE: 30 13:49:16 -2666.463891* 0.0033 FIRE: 31 13:49:16 -2666.463907* 0.0027 FIRE: 32 13:49:16 -2666.463918* 0.0018 FIRE: 33 13:49:16 -2666.463924* 0.0015 FIRE: 34 13:49:16 -2666.463926* 0.0023 FIRE: 35 13:49:16 -2666.463926* 0.0022 FIRE: 36 13:49:16 -2666.463927* 0.0021 FIRE: 37 13:49:16 -2666.463927* 0.0020 FIRE: 38 13:49:16 -2666.463928* 0.0018 FIRE: 39 13:49:16 -2666.463929* 0.0015 FIRE: 40 13:49:16 -2666.463930* 0.0013 FIRE: 41 13:49:16 -2666.463930* 0.0011 FIRE: 42 13:49:16 -2666.463931* 0.0012 FIRE: 43 13:49:16 -2666.463932* 0.0011 FIRE: 44 13:49:16 -2666.463933* 0.0010 FIRE: 45 13:49:16 -2666.463933* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -113.222745 Iterations: 382 Function evaluations: 687 Current VFE: -113.22274462907762 Energy of Supercell: -2556.968601851828 Unrelaxed Cell Volume: 38962.02696254223 Current Relaxed Cell Volume: 37997.31104112746 Current Relaxation Volume: 964.7159214147687 Current Cell: [[ 2.99510977e+01 0.00000000e+00 0.00000000e+00] [-5.80582842e-04 4.23572137e+01 0.00000000e+00] [ 1.91467027e-04 1.05589884e-04 2.99510971e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:43 -2666.463987* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -113.222746 Iterations: 277 Function evaluations: 524 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:03 -2666.463989* 0.0009 FIRE: 1 13:50:03 -2666.463989* 0.0008 FIRE: 2 13:50:03 -2666.463989* 0.0007 FIRE: 3 13:50:03 -2666.463990* 0.0004 FIRE: 4 13:50:03 -2666.463990* 0.0003 FIRE: 5 13:50:03 -2666.463991* 0.0004 FIRE: 6 13:50:03 -2666.463991* 0.0004 FIRE: 7 13:50:03 -2666.463992* 0.0003 FIRE: 8 13:50:03 -2666.463992* 0.0002 FIRE: 9 13:50:03 -2666.463993* 0.0004 FIRE: 10 13:50:03 -2666.463993* 0.0005 FIRE: 11 13:50:03 -2666.463993* 0.0004 FIRE: 12 13:50:04 -2666.463993* 0.0004 FIRE: 13 13:50:04 -2666.463993* 0.0003 FIRE: 14 13:50:04 -2666.463993* 0.0003 FIRE: 15 13:50:04 -2666.463993* 0.0002 FIRE: 16 13:50:04 -2666.463993* 0.0002 FIRE: 17 13:50:04 -2666.463993* 0.0001 FIRE: 18 13:50:04 -2666.463993* 0.0001 FIRE: 19 13:50:04 -2666.463993* 0.0001 FIRE: 20 13:50:04 -2666.463993* 0.0001 Optimization terminated successfully. Current function value: -113.222751 Iterations: 323 Function evaluations: 644 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -113.22275074208028 Vacancy Formation Energy (unrelaxed): 3.727359477920345 Unrelaxed Cell Volume: 38962.02696254223 Relaxed Cell Volume: 37997.31104112746 Relaxation Volume: 964.7159214147687 Relaxed Cell Vector: [29.951098136993373, 9.236046362327363e-07, 42.35721254947666, -2.6890556991258484e-07, -1.1337717728700904e-07, 29.951097284022765] Unrelaxed Cell Vector: [33.90110448002815, 0.0, 33.90110448002815, 0.0, 0.0, 33.90110448002815] Relaxed Cell: [[ 2.99510981e+01 0.00000000e+00 0.00000000e+00] [ 9.23604636e-07 4.23572125e+01 0.00000000e+00] [-2.68905570e-07 -1.13377177e-07 2.99510973e+01]] Unrelaxed Cell: [[33.90110448 0. 0. ] [ 0. 33.90110448 0. ] [ 0. 0. 33.90110448]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.7273594779092036, 3.727359477926939, 3.727359477920345] Formation Energy By Size: [-38.708321230296974, -69.8131059580578, -113.22275074208028] Relaxation Volume By Size: [352.8892232706494, 608.288926118028, 964.7159214147687] [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: [3.72735948 3.72735948] Fitting Results: (array([ 3.72735948e+00, -5.26225977e-09]), 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: [-38.70832123 -69.81310596] Fitting Results: (array([-112.53945861, 9228.89217197]), 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: [352.88922327 608.28892612] Fitting Results: (array([ 959.11269377, -75777.93381186]), 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: [3.72735948 3.72735948] Fitting Results: (array([3.72735948e+00, 3.84623608e-09]), 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: [ -69.81310596 -113.22275074] Fitting Results: (array([ -187.0533277 , 25323.88789574]), 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: [608.28892612 964.71592141] Fitting Results: (array([ 1570.9224646 , -207928.84431138]), 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: [3.72735948 3.72735948 3.72735948] Fitting Results: (array([ 3.72735948e+00, -2.61817251e-09]), array([6.89756607e-23]), 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: [ -38.70832123 -69.81310596 -113.22275074] Fitting Results: (array([ -145.94384518, 13900.68989221]), array([215.35674261]), 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: [352.88922327 608.28892612 964.71592141] Fitting Results: (array([ 1233.38552843, -114136.58472391]), array([14518.34330929]), 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: [3.72735948 3.72735948 3.72735948] Fitting Results: (array([ 3.72735948e+00, 5.26994804e-08, -2.35819922e-07]), 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: [ -38.70832123 -69.81310596 -113.22275074] Fitting Results: (array([-2.65172707e+02, 1.11645802e+05, -4.16688767e+05]), 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: [352.88922327 608.28892612 964.71592141] Fitting Results: (array([ 2.21233593e+03, -9.16690728e+05, 3.42129945e+06]), 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: [3.72735948 3.72735948 3.72735948] Fitting Results: (array([ 3.72735948e+00, 2.61319806e-08, -5.52822358e-07]), 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: [ -38.70832123 -69.81310596 -113.22275074] Fitting Results: (array([-2.43736997e+02, 6.47015966e+04, -9.76825305e+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: [352.88922327 608.28892612 964.71592141] Fitting Results: (array([ 2.03633411e+03, -5.31246735e+05, 8.02040309e+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: [3.72735948 3.72735948 3.72735948] Fitting Results: (array([ 3.72735948e+00, 1.73633614e-08, -1.79146036e-06]), 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: [ -38.70832123 -69.81310596 -113.22275074] Fitting Results: (array([-2.29779170e+02, 4.92076338e+04, -3.16547221e+06]), 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: [352.88922327 608.28892612 964.71592141] Fitting Results: (array([ 1.92173082e+03, -4.04030715e+05, 2.59906894e+07]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[3.727359477951301, 3.7273594779091312], [3.727359477932397], [3.7273594778649195], [3.7273594778770507], [3.727359477884952]] Formation Energy Fits By Size: [[-112.5394586060809, -187.0533276975831], [-145.94384518467885], [-265.1727065838352], [-243.73699656895445], [-229.77917006656347]] Relaxation Volume Fits By Size: [[959.112693765526, 1570.922464596627], [1233.3855284281437], [2212.3359340163274], [2036.3341105745521], [1921.7308194309721]] [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" 3.7273594779091312 "source-unit" "eV" "source-std-uncert-value" 6.113002655343543e-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" [ "bcc" ] } "host-a" { "source-value" 4.8430149257183075 "source-unit" "angstrom" } "host-b" { "source-value" 4.8430149257183075 "source-unit" "angstrom" } "host-c" { "source-value" 4.8430149257183075 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.7273594779145522 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.8430149257183075 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.8430149257183075 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.8430149257183075 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Rb" ] } } { "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" -187.0533276975831 "source-unit" "eV" "source-std-uncert-value" 78.11937888625233 } "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" [ "bcc" ] } "host-a" { "source-value" 4.8430149257183075 "source-unit" "angstrom" } "host-b" { "source-value" 4.8430149257183075 "source-unit" "angstrom" } "host-c" { "source-value" 4.8430149257183075 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.7273594779145522 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.8430149257183075 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.8430149257183075 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.8430149257183075 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Rb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1570.922464596627 "source-unit" "angstrom^3" "source-std-uncert-value" 641.4134694197866 } "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" [ "bcc" ] } "host-a" { "source-value" 4.8430149257183075 "source-unit" "angstrom" } "host-b" { "source-value" 4.8430149257183075 "source-unit" "angstrom" } "host-c" { "source-value" 4.8430149257183075 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Rb" ] } } ]