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: Pt fcc EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pt__MO_388062184209_000 [3.920000025629999] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.6800001 0. 0. ] [ 0. 15.6800001 0. ] [ 0. 0. 15.6800001]] Unrelaxed Cell Vector: [15.680000102519996, 0.0, 15.680000102519996, 0.0, 0.0, 15.680000102519996] Unrelaxed Cell Energy: -1477.119999802718 Energy of Unrelaxed Cell With Vacancy: -1477.119999802718 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:34 -1469.470943* 0.2171 FIRE: 1 18:57:34 -1469.479708* 0.2071 FIRE: 2 18:57:34 -1469.495489* 0.1872 FIRE: 3 18:57:34 -1469.515192* 0.1581 FIRE: 4 18:57:34 -1469.535093* 0.1205 FIRE: 5 18:57:34 -1469.551692* 0.0761 FIRE: 6 18:57:34 -1469.562559* 0.0383 FIRE: 7 18:57:34 -1469.567060* 0.0478 FIRE: 8 18:57:34 -1469.566273* 0.0628 FIRE: 9 18:57:34 -1469.566568* 0.0614 FIRE: 10 18:57:34 -1469.567132* 0.0587 FIRE: 11 18:57:34 -1469.567915* 0.0546 FIRE: 12 18:57:34 -1469.568848* 0.0494 FIRE: 13 18:57:34 -1469.569851* 0.0431 FIRE: 14 18:57:34 -1469.570839* 0.0358 FIRE: 15 18:57:34 -1469.571728* 0.0278 FIRE: 16 18:57:34 -1469.572513* 0.0183 FIRE: 17 18:57:34 -1469.573059* 0.0076 FIRE: 18 18:57:34 -1469.573236* 0.0055 FIRE: 19 18:57:34 -1469.573240* 0.0054 FIRE: 20 18:57:34 -1469.573246* 0.0053 FIRE: 21 18:57:34 -1469.573254* 0.0052 FIRE: 22 18:57:34 -1469.573266* 0.0050 FIRE: 23 18:57:34 -1469.573279* 0.0048 FIRE: 24 18:57:34 -1469.573293* 0.0045 FIRE: 25 18:57:34 -1469.573309* 0.0042 FIRE: 26 18:57:34 -1469.573326* 0.0038 FIRE: 27 18:57:34 -1469.573344* 0.0033 FIRE: 28 18:57:34 -1469.573363* 0.0030 FIRE: 29 18:57:34 -1469.573381* 0.0026 FIRE: 30 18:57:34 -1469.573396* 0.0025 FIRE: 31 18:57:34 -1469.573408* 0.0030 FIRE: 32 18:57:34 -1469.573417* 0.0038 FIRE: 33 18:57:34 -1469.573424* 0.0042 FIRE: 34 18:57:34 -1469.573430* 0.0040 FIRE: 35 18:57:34 -1469.573436* 0.0033 FIRE: 36 18:57:34 -1469.573440* 0.0020 FIRE: 37 18:57:34 -1469.573440* 0.0020 FIRE: 38 18:57:34 -1469.573441* 0.0019 FIRE: 39 18:57:34 -1469.573442* 0.0017 FIRE: 40 18:57:34 -1469.573444* 0.0015 FIRE: 41 18:57:34 -1469.573445* 0.0013 FIRE: 42 18:57:34 -1469.573447* 0.0010 FIRE: 43 18:57:34 -1469.573448* 0.0007 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.766433 Iterations: 283 Function evaluations: 553 Current VFE: 1.766432512493111 Energy of Supercell: -1477.119999802718 Unrelaxed Cell Volume: 3855.122507617434 Current Relaxed Cell Volume: 3848.4556133212777 Current Relaxation Volume: 6.666894296156443 Current Cell: [[ 1.56709559e+01 0.00000000e+00 0.00000000e+00] [-1.21114773e-05 1.56709582e+01 0.00000000e+00] [ 1.41784391e-04 -1.85877894e-05 1.56709542e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:46 -1469.583567* 0.0061 FIRE: 1 18:57:46 -1469.583572* 0.0057 FIRE: 2 18:57:46 -1469.583580* 0.0048 FIRE: 3 18:57:46 -1469.583589* 0.0036 FIRE: 4 18:57:46 -1469.583597* 0.0022 FIRE: 5 18:57:46 -1469.583601* 0.0011 FIRE: 6 18:57:46 -1469.583603* 0.0010 FIRE: 7 18:57:46 -1469.583603* 0.0010 FIRE: 8 18:57:46 -1469.583603* 0.0010 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.766396 Iterations: 218 Function evaluations: 443 Current VFE: 1.766396144668306 Energy of Supercell: -1477.119999802718 Unrelaxed Cell Volume: 3855.122507617434 Current Relaxed Cell Volume: 3848.4302181025114 Current Relaxation Volume: 6.692289514922777 Current Cell: [[ 1.56709228e+01 0.00000000e+00 0.00000000e+00] [-1.44538569e-05 1.56709213e+01 0.00000000e+00] [ 2.81236337e-06 -2.99979940e-05 1.56709209e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:58 -1469.583604* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.766396 Iterations: 201 Function evaluations: 407 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:06 -1469.583604* 0.0010 FIRE: 1 18:58:06 -1469.583604* 0.0009 FIRE: 2 18:58:06 -1469.583605* 0.0007 FIRE: 3 18:58:06 -1469.583605* 0.0005 FIRE: 4 18:58:06 -1469.583606* 0.0003 FIRE: 5 18:58:06 -1469.583606* 0.0003 FIRE: 6 18:58:06 -1469.583606* 0.0005 FIRE: 7 18:58:06 -1469.583606* 0.0005 FIRE: 8 18:58:06 -1469.583606* 0.0005 FIRE: 9 18:58:06 -1469.583606* 0.0004 FIRE: 10 18:58:06 -1469.583606* 0.0004 FIRE: 11 18:58:06 -1469.583606* 0.0003 FIRE: 12 18:58:06 -1469.583606* 0.0003 FIRE: 13 18:58:06 -1469.583606* 0.0002 FIRE: 14 18:58:06 -1469.583606* 0.0002 FIRE: 15 18:58:06 -1469.583606* 0.0001 FIRE: 16 18:58:06 -1469.583606* 0.0001 FIRE: 17 18:58:06 -1469.583606* 0.0001 FIRE: 18 18:58:06 -1469.583606* 0.0001 FIRE: 19 18:58:06 -1469.583606* 0.0001 FIRE: 20 18:58:06 -1469.583606* 0.0001 Optimization terminated successfully. Current function value: 1.766394 Iterations: 235 Function evaluations: 512 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.766393603989627 Vacancy Formation Energy (unrelaxed): 1.8790567923720118 Unrelaxed Cell Volume: 3855.122507617434 Relaxed Cell Volume: 3848.4302181025114 Relaxation Volume: 6.692289514922777 Relaxed Cell Vector: [15.670920942451797, 8.088389200263241e-07, 15.670921236708896, 5.619477714152444e-06, -8.449881779505319e-07, 15.670924354235824] Unrelaxed Cell Vector: [15.680000102519996, 0.0, 15.680000102519996, 0.0, 0.0, 15.680000102519996] Relaxed Cell: [[ 1.56709209e+01 0.00000000e+00 0.00000000e+00] [ 8.08838920e-07 1.56709212e+01 0.00000000e+00] [ 5.61947771e-06 -8.44988178e-07 1.56709244e+01]] Unrelaxed Cell: [[15.6800001 0. 0. ] [ 0. 15.6800001 0. ] [ 0. 0. 15.6800001]] Supercell Size: 5 Unrelaxed Cell: [[19.60000013 0. 0. ] [ 0. 19.60000013 0. ] [ 0. 0. 19.60000013]] Unrelaxed Cell Vector: [19.600000128149993, 0.0, 19.600000128149993, 0.0, 0.0, 19.600000128149993] Unrelaxed Cell Energy: -2884.999999615262 Energy of Unrelaxed Cell With Vacancy: -2884.999999615262 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:19 -2877.350943* 0.2171 FIRE: 1 18:58:19 -2877.359708* 0.2071 FIRE: 2 18:58:19 -2877.375491* 0.1872 FIRE: 3 18:58:19 -2877.395207* 0.1581 FIRE: 4 18:58:19 -2877.415147* 0.1205 FIRE: 5 18:58:19 -2877.431850* 0.0762 FIRE: 6 18:58:19 -2877.442959* 0.0378 FIRE: 7 18:58:19 -2877.447953* 0.0473 FIRE: 8 18:58:19 -2877.448091* 0.0623 FIRE: 9 18:58:19 -2877.448424* 0.0609 FIRE: 10 18:58:19 -2877.449063* 0.0581 FIRE: 11 18:58:19 -2877.449955* 0.0540 FIRE: 12 18:58:19 -2877.451029* 0.0487 FIRE: 13 18:58:19 -2877.452197* 0.0423 FIRE: 14 18:58:19 -2877.453371* 0.0350 FIRE: 15 18:58:19 -2877.454462* 0.0270 FIRE: 16 18:58:19 -2877.455484* 0.0175 FIRE: 17 18:58:19 -2877.456307* 0.0072 FIRE: 18 18:58:20 -2877.456806* 0.0061 FIRE: 19 18:58:20 -2877.456938* 0.0160 FIRE: 20 18:58:20 -2877.456952* 0.0158 FIRE: 21 18:58:20 -2877.456979* 0.0155 FIRE: 22 18:58:20 -2877.457018* 0.0150 FIRE: 23 18:58:20 -2877.457068* 0.0143 FIRE: 24 18:58:20 -2877.457126* 0.0135 FIRE: 25 18:58:20 -2877.457190* 0.0126 FIRE: 26 18:58:20 -2877.457258* 0.0116 FIRE: 27 18:58:20 -2877.457334* 0.0102 FIRE: 28 18:58:20 -2877.457416* 0.0087 FIRE: 29 18:58:20 -2877.457500* 0.0068 FIRE: 30 18:58:20 -2877.457580* 0.0047 FIRE: 31 18:58:20 -2877.457653* 0.0049 FIRE: 32 18:58:20 -2877.457714* 0.0050 FIRE: 33 18:58:20 -2877.457765* 0.0060 FIRE: 34 18:58:20 -2877.457811* 0.0065 FIRE: 35 18:58:20 -2877.457857* 0.0061 FIRE: 36 18:58:20 -2877.457902* 0.0056 FIRE: 37 18:58:20 -2877.457937* 0.0047 FIRE: 38 18:58:20 -2877.457945* 0.0026 FIRE: 39 18:58:20 -2877.457946* 0.0026 FIRE: 40 18:58:20 -2877.457949* 0.0024 FIRE: 41 18:58:20 -2877.457952* 0.0022 FIRE: 42 18:58:20 -2877.457956* 0.0020 FIRE: 43 18:58:20 -2877.457960* 0.0017 FIRE: 44 18:58:20 -2877.457964* 0.0014 FIRE: 45 18:58:20 -2877.457967* 0.0010 FIRE: 46 18:58:20 -2877.457971* 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.766804 Iterations: 378 Function evaluations: 681 Current VFE: 1.7668035369310928 Energy of Supercell: -2884.999999615262 Unrelaxed Cell Volume: 7529.536147690306 Current Relaxed Cell Volume: 7522.851342508563 Current Relaxation Volume: 6.684805181743286 Current Cell: [[ 1.95941973e+01 0.00000000e+00 0.00000000e+00] [ 4.54933674e-05 1.95941993e+01 0.00000000e+00] [ 9.62676458e-05 -3.98376655e-05 1.95941975e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:46 -2877.463196* 0.0028 FIRE: 1 18:58:46 -2877.463198* 0.0025 FIRE: 2 18:58:46 -2877.463200* 0.0021 FIRE: 3 18:58:46 -2877.463203* 0.0014 FIRE: 4 18:58:46 -2877.463205* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.766794 Iterations: 323 Function evaluations: 611 Current VFE: 1.7667944501909005 Energy of Supercell: -2884.999999615262 Unrelaxed Cell Volume: 7529.536147690306 Current Relaxed Cell Volume: 7522.845044199237 Current Relaxation Volume: 6.691103491069043 Current Cell: [[ 1.95941915e+01 0.00000000e+00 0.00000000e+00] [ 5.42582783e-07 1.95941933e+01 0.00000000e+00] [-2.03261913e-07 2.05227104e-08 1.95941930e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:04 -2877.463205* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.766794 Iterations: 101 Function evaluations: 268 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:07 -2877.463205* 0.0007 FIRE: 1 18:59:07 -2877.463205* 0.0006 FIRE: 2 18:59:07 -2877.463206* 0.0005 FIRE: 3 18:59:07 -2877.463207* 0.0004 FIRE: 4 18:59:07 -2877.463207* 0.0003 FIRE: 5 18:59:07 -2877.463208* 0.0002 FIRE: 6 18:59:07 -2877.463208* 0.0002 FIRE: 7 18:59:07 -2877.463209* 0.0003 FIRE: 8 18:59:07 -2877.463209* 0.0004 FIRE: 9 18:59:07 -2877.463209* 0.0004 FIRE: 10 18:59:07 -2877.463209* 0.0004 FIRE: 11 18:59:07 -2877.463209* 0.0003 FIRE: 12 18:59:07 -2877.463209* 0.0003 FIRE: 13 18:59:07 -2877.463209* 0.0003 FIRE: 14 18:59:07 -2877.463209* 0.0002 FIRE: 15 18:59:07 -2877.463209* 0.0002 FIRE: 16 18:59:07 -2877.463209* 0.0002 FIRE: 17 18:59:07 -2877.463209* 0.0001 FIRE: 18 18:59:07 -2877.463209* 0.0000 FIRE: 19 18:59:07 -2877.463209* 0.0000 FIRE: 20 18:59:07 -2877.463209* 0.0001 Optimization terminated successfully. Current function value: 1.766790 Iterations: 174 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.7667904682302833 Vacancy Formation Energy (unrelaxed): 1.8790567923906565 Unrelaxed Cell Volume: 7529.536147690306 Relaxed Cell Volume: 7522.845044199237 Relaxation Volume: 6.691103491069043 Relaxed Cell Vector: [19.594192641247524, 5.563473546140394e-07, 19.594190632481627, -2.0539376662679683e-07, 2.1004177489275934e-08, 19.594190002787762] Unrelaxed Cell Vector: [19.600000128149993, 0.0, 19.600000128149993, 0.0, 0.0, 19.600000128149993] Relaxed Cell: [[ 1.95941926e+01 0.00000000e+00 0.00000000e+00] [ 5.56347355e-07 1.95941906e+01 0.00000000e+00] [-2.05393767e-07 2.10041775e-08 1.95941900e+01]] Unrelaxed Cell: [[19.60000013 0. 0. ] [ 0. 19.60000013 0. ] [ 0. 0. 19.60000013]] Supercell Size: 6 Unrelaxed Cell: [[23.52000015 0. 0. ] [ 0. 23.52000015 0. ] [ 0. 0. 23.52000015]] Unrelaxed Cell Vector: [23.520000153779993, 0.0, 23.520000153779993, 0.0, 0.0, 23.520000153779993] Unrelaxed Cell Energy: -4985.2799993363315 Energy of Unrelaxed Cell With Vacancy: -4985.2799993363315 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:19 -4977.630943* 0.2171 FIRE: 1 18:59:19 -4977.639707* 0.2071 FIRE: 2 18:59:19 -4977.655491* 0.1872 FIRE: 3 18:59:19 -4977.675207* 0.1581 FIRE: 4 18:59:19 -4977.695148* 0.1205 FIRE: 5 18:59:19 -4977.711856* 0.0762 FIRE: 6 18:59:19 -4977.722984* 0.0378 FIRE: 7 18:59:19 -4977.728029* 0.0473 FIRE: 8 18:59:19 -4977.728302* 0.0623 FIRE: 9 18:59:19 -4977.728645* 0.0608 FIRE: 10 18:59:19 -4977.729305* 0.0581 FIRE: 11 18:59:19 -4977.730229* 0.0540 FIRE: 12 18:59:20 -4977.731344* 0.0487 FIRE: 13 18:59:20 -4977.732565* 0.0423 FIRE: 14 18:59:20 -4977.733800* 0.0350 FIRE: 15 18:59:20 -4977.734965* 0.0269 FIRE: 16 18:59:20 -4977.736081* 0.0174 FIRE: 17 18:59:20 -4977.737024* 0.0078 FIRE: 18 18:59:20 -4977.737680* 0.0062 FIRE: 19 18:59:20 -4977.738006* 0.0159 FIRE: 20 18:59:20 -4977.738084* 0.0250 FIRE: 21 18:59:20 -4977.738115* 0.0247 FIRE: 22 18:59:20 -4977.738173* 0.0240 FIRE: 23 18:59:20 -4977.738258* 0.0231 FIRE: 24 18:59:20 -4977.738364* 0.0218 FIRE: 25 18:59:20 -4977.738487* 0.0203 FIRE: 26 18:59:20 -4977.738620* 0.0185 FIRE: 27 18:59:20 -4977.738757* 0.0165 FIRE: 28 18:59:20 -4977.738907* 0.0141 FIRE: 29 18:59:20 -4977.739063* 0.0112 FIRE: 30 18:59:20 -4977.739213* 0.0078 FIRE: 31 18:59:20 -4977.739346* 0.0048 FIRE: 32 18:59:20 -4977.739453* 0.0051 FIRE: 33 18:59:20 -4977.739536* 0.0065 FIRE: 34 18:59:20 -4977.739605* 0.0076 FIRE: 35 18:59:20 -4977.739679* 0.0090 FIRE: 36 18:59:20 -4977.739769* 0.0097 FIRE: 37 18:59:20 -4977.739873* 0.0087 FIRE: 38 18:59:20 -4977.739962* 0.0059 FIRE: 39 18:59:20 -4977.739994* 0.0025 FIRE: 40 18:59:20 -4977.739997* 0.0024 FIRE: 41 18:59:20 -4977.740001* 0.0021 FIRE: 42 18:59:20 -4977.740008* 0.0018 FIRE: 43 18:59:20 -4977.740015* 0.0014 FIRE: 44 18:59:20 -4977.740022* 0.0012 FIRE: 45 18:59:20 -4977.740029* 0.0011 FIRE: 46 18:59:20 -4977.740034* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.766930 Iterations: 174 Function evaluations: 397 Current VFE: 1.7669296160602244 Energy of Supercell: -4985.2799993363315 Unrelaxed Cell Volume: 13011.03846320886 Current Relaxed Cell Volume: 13004.345591350044 Current Relaxation Volume: 6.692871858816943 Current Cell: [[2.35159696e+01 0.00000000e+00 0.00000000e+00] [8.75760036e-05 2.35159602e+01 0.00000000e+00] [4.70580732e-05 6.07648103e-06 2.35159698e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:40 -4977.743070* 0.0010 FIRE: 1 18:59:40 -4977.743071* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.766929 Iterations: 226 Function evaluations: 451 Current VFE: 1.766928589858253 Energy of Supercell: -4985.2799993363315 Unrelaxed Cell Volume: 13011.03846320886 Current Relaxed Cell Volume: 13004.345198190014 Current Relaxation Volume: 6.693265018846432 Current Cell: [[2.35159657e+01 0.00000000e+00 0.00000000e+00] [3.11331118e-09 2.35159695e+01 0.00000000e+00] [2.78598943e-06 1.24250413e-05 2.35159638e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:56 -4977.743071* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.766929 Iterations: 107 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:04 -4977.743071* 0.0009 FIRE: 1 19:00:04 -4977.743072* 0.0008 FIRE: 2 19:00:04 -4977.743073* 0.0006 FIRE: 3 19:00:04 -4977.743075* 0.0004 FIRE: 4 19:00:04 -4977.743078* 0.0003 FIRE: 5 19:00:04 -4977.743080* 0.0003 FIRE: 6 19:00:04 -4977.743082* 0.0005 FIRE: 7 19:00:04 -4977.743084* 0.0006 FIRE: 8 19:00:04 -4977.743086* 0.0006 FIRE: 9 19:00:04 -4977.743087* 0.0005 FIRE: 10 19:00:04 -4977.743088* 0.0002 FIRE: 11 19:00:04 -4977.743088* 0.0002 FIRE: 12 19:00:04 -4977.743088* 0.0002 FIRE: 13 19:00:04 -4977.743088* 0.0002 FIRE: 14 19:00:04 -4977.743089* 0.0001 FIRE: 15 19:00:04 -4977.743089* 0.0001 FIRE: 16 19:00:04 -4977.743089* 0.0001 FIRE: 17 19:00:04 -4977.743089* 0.0001 FIRE: 18 19:00:04 -4977.743089* 0.0001 FIRE: 19 19:00:04 -4977.743089* 0.0001 FIRE: 20 19:00:04 -4977.743089* 0.0001 Optimization terminated successfully. Current function value: 1.766911 Iterations: 175 Function evaluations: 425 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.7669105553522968 Vacancy Formation Energy (unrelaxed): 1.8790567923961135 Unrelaxed Cell Volume: 13011.03846320886 Relaxed Cell Volume: 13004.345198190014 Relaxation Volume: 6.693265018846432 Relaxed Cell Vector: [23.515965724380443, 3.1814148879248166e-09, 23.51596585014073, 2.8817578336686693e-06, 1.2075587145446492e-05, 23.515966702883063] Unrelaxed Cell Vector: [23.520000153779993, 0.0, 23.520000153779993, 0.0, 0.0, 23.520000153779993] Relaxed Cell: [[2.35159657e+01 0.00000000e+00 0.00000000e+00] [3.18141489e-09 2.35159659e+01 0.00000000e+00] [2.88175783e-06 1.20755871e-05 2.35159667e+01]] Unrelaxed Cell: [[23.52000015 0. 0. ] [ 0. 23.52000015 0. ] [ 0. 0. 23.52000015]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.8790567923720118, 1.8790567923906565, 1.8790567923961135] Formation Energy By Size: [1.766393603989627, 1.7667904682302833, 1.7669105553522968] Relaxation Volume By Size: [6.692289514922777, 6.691103491069043, 6.693265018846432] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.87905679 1.87905679] Fitting Results: (array([ 1.87905679e+00, -2.44518479e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.7663936 1.76679047] Fitting Results: (array([ 1.76720685, -0.05204777]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [6.69228951 6.69110349] Fitting Results: (array([6.68985914, 0.15554411]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.87905679 1.87905679] Fitting Results: (array([ 1.87905679e+00, -1.61911385e-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: [1.76679047 1.76691056] Fitting Results: (array([ 1.76707551, -0.03563024]), 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: [6.69110349 6.69326502] Fitting Results: (array([ 6.69623415, -0.64133242]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.87905679 1.87905679 1.87905679] Fitting Results: (array([ 1.87905679e+00, -2.23518290e-09]), array([2.3676587e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7663936 1.76679047 1.76691056] Fitting Results: (array([ 1.76714909, -0.04787283]), array([9.34948025e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.69228951 6.69110349 6.69326502] Fitting Results: (array([ 6.69266294, -0.04709994]), array([2.20269419e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.87905679 1.87905679 1.87905679] Fitting Results: (array([ 1.87905679e+00, 1.96408158e-09, -1.45783710e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.7663936 1.76679047 1.76691056] Fitting Results: (array([ 1.76696939, 0.03557354, -0.28969646]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [6.69228951 6.69110349 6.69326502] Fitting Results: (array([ 6.70138482, -4.09743342, 14.06133493]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.87905679 1.87905679 1.87905679] Fitting Results: (array([ 1.87905679e+00, -1.87883749e-11, -2.81800814e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.7663936 1.76679047 1.76691056] Fitting Results: (array([ 1.7670003 , -0.00382938, -0.55998504]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [6.69228951 6.69110349 6.69326502] Fitting Results: (array([ 6.69988479, -2.18488787, 27.18064743]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.87905679 1.87905679 1.87905679] Fitting Results: (array([ 1.87905679e+00, -6.70126642e-10, -7.51386900e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.7663936 1.76679047 1.76691056] Fitting Results: (array([ 1.76702021, -0.01677256, -1.49313063]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [6.69228951 6.69110349 6.69326502] Fitting Results: (array([ 6.69891837, -1.55664996, 72.47382331]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.8790567924102168, 1.8790567924036097], [1.8790567924073112], [1.8790567923982697], [1.8790567923998251], [1.8790567924008257]] Formation Energy Fits By Size: [[1.7672068503844134, 1.7670755101902273], [1.7671490855202994], [1.766969394271746], [1.7670002985236617], [1.7670202090558322]] Relaxation Volume Fits By Size: [[6.689859138173318, 6.696234150408781], [6.692662938775202], [6.701384822546039], [6.6998847868158595], [6.698918366086865]] [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" 1.8790567924036097 "source-unit" "eV" "source-std-uncert-value" 1.803450595616675e-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" [ "fcc" ] } "host-a" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "host-b" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "host-c" { "source-value" 3.920000025629999 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.7699999992314295 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.920000025629999 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } { "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" 1.7670755101902273 "source-unit" "eV" "source-std-uncert-value" 0.00010763750071530978 } "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" [ "fcc" ] } "host-a" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "host-b" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "host-c" { "source-value" 3.920000025629999 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.7699999992314295 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.920000025629999 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.696234150408781 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005166090891502122 } "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" [ "fcc" ] } "host-a" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "host-b" { "source-value" 3.920000025629999 "source-unit" "angstrom" } "host-c" { "source-value" 3.920000025629999 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } } ]