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: Al fcc EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002 [4.032082748413087] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.12833099 0. 0. ] [ 0. 16.12833099 0. ] [ 0. 0. 16.12833099]] Unrelaxed Cell Vector: [16.128330993652348, 0.0, 16.128330993652348, 0.0, 0.0, 16.128330993652348] Unrelaxed Cell Energy: -860.1600002779367 Energy of Unrelaxed Cell With Vacancy: -860.1600002779367 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:44 -856.018520* 0.2309 FIRE: 1 16:36:44 -856.025875* 0.2194 FIRE: 2 16:36:44 -856.039099* 0.1972 FIRE: 3 16:36:44 -856.055555* 0.1652 FIRE: 4 16:36:44 -856.072060* 0.1253 FIRE: 5 16:36:44 -856.085628* 0.0799 FIRE: 6 16:36:44 -856.094230* 0.0429 FIRE: 7 16:36:44 -856.097502* 0.0417 FIRE: 8 16:36:44 -856.096706* 0.0527 FIRE: 9 16:36:44 -856.096969* 0.0516 FIRE: 10 16:36:44 -856.097474* 0.0494 FIRE: 11 16:36:44 -856.098183* 0.0461 FIRE: 12 16:36:44 -856.099043* 0.0418 FIRE: 13 16:36:44 -856.099989* 0.0367 FIRE: 14 16:36:44 -856.100952* 0.0308 FIRE: 15 16:36:44 -856.101862* 0.0242 FIRE: 16 16:36:44 -856.102733* 0.0164 FIRE: 17 16:36:44 -856.103455* 0.0102 FIRE: 18 16:36:44 -856.103908* 0.0070 FIRE: 19 16:36:44 -856.104028* 0.0124 FIRE: 20 16:36:44 -856.104037* 0.0123 FIRE: 21 16:36:44 -856.104055* 0.0121 FIRE: 22 16:36:44 -856.104081* 0.0117 FIRE: 23 16:36:44 -856.104114* 0.0113 FIRE: 24 16:36:44 -856.104153* 0.0107 FIRE: 25 16:36:44 -856.104197* 0.0101 FIRE: 26 16:36:44 -856.104244* 0.0094 FIRE: 27 16:36:44 -856.104299* 0.0085 FIRE: 28 16:36:44 -856.104361* 0.0074 FIRE: 29 16:36:44 -856.104427* 0.0062 FIRE: 30 16:36:44 -856.104495* 0.0047 FIRE: 31 16:36:44 -856.104562* 0.0034 FIRE: 32 16:36:44 -856.104624* 0.0039 FIRE: 33 16:36:44 -856.104682* 0.0042 FIRE: 34 16:36:44 -856.104735* 0.0043 FIRE: 35 16:36:44 -856.104787* 0.0042 FIRE: 36 16:36:44 -856.104838* 0.0037 FIRE: 37 16:36:44 -856.104882* 0.0028 FIRE: 38 16:36:44 -856.104902* 0.0018 FIRE: 39 16:36:44 -856.104902* 0.0017 FIRE: 40 16:36:44 -856.104903* 0.0017 FIRE: 41 16:36:44 -856.104904* 0.0015 FIRE: 42 16:36:44 -856.104906* 0.0014 FIRE: 43 16:36:44 -856.104907* 0.0012 FIRE: 44 16:36:44 -856.104909* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692439 Iterations: 282 Function evaluations: 538 Current VFE: 0.6924388684764153 Energy of Supercell: -860.1600002779367 Unrelaxed Cell Volume: 4195.3508210968375 Current Relaxed Cell Volume: 4188.7081471183765 Current Relaxation Volume: 6.642673978461062 Current Cell: [[ 1.61198138e+01 0.00000000e+00 0.00000000e+00] [ 1.46300595e-04 1.61198150e+01 0.00000000e+00] [-1.55602383e-07 -3.11852106e-05 1.61198141e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:46 -856.107561* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692439 Iterations: 262 Function evaluations: 512 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:50 -856.107561* 0.0007 FIRE: 1 16:36:50 -856.107562* 0.0006 FIRE: 2 16:36:50 -856.107562* 0.0006 FIRE: 3 16:36:50 -856.107563* 0.0005 FIRE: 4 16:36:50 -856.107563* 0.0004 FIRE: 5 16:36:50 -856.107564* 0.0003 FIRE: 6 16:36:50 -856.107564* 0.0003 FIRE: 7 16:36:50 -856.107565* 0.0002 FIRE: 8 16:36:50 -856.107565* 0.0002 FIRE: 9 16:36:50 -856.107565* 0.0003 FIRE: 10 16:36:50 -856.107565* 0.0003 FIRE: 11 16:36:50 -856.107565* 0.0003 FIRE: 12 16:36:50 -856.107565* 0.0003 FIRE: 13 16:36:50 -856.107565* 0.0003 FIRE: 14 16:36:50 -856.107565* 0.0002 FIRE: 15 16:36:50 -856.107565* 0.0002 FIRE: 16 16:36:50 -856.107565* 0.0002 FIRE: 17 16:36:50 -856.107565* 0.0001 FIRE: 18 16:36:50 -856.107565* 0.0001 FIRE: 19 16:36:50 -856.107565* 0.0001 FIRE: 20 16:36:50 -856.107565* 0.0001 Optimization terminated successfully. Current function value: 0.692435 Iterations: 285 Function evaluations: 589 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.6924351055857869 Vacancy Formation Energy (unrelaxed): 0.7814802770316192 Unrelaxed Cell Volume: 4195.3508210968375 Relaxed Cell Volume: 4188.7081471183765 Relaxation Volume: 6.642673978461062 Relaxed Cell Vector: [16.119813026444973, 2.40746435069441e-07, 16.119813509198714, -1.3563750152589333e-07, 6.510471070006624e-07, 16.1198129883599] Unrelaxed Cell Vector: [16.128330993652348, 0.0, 16.128330993652348, 0.0, 0.0, 16.128330993652348] Relaxed Cell: [[ 1.61198130e+01 0.00000000e+00 0.00000000e+00] [ 2.40746435e-07 1.61198135e+01 0.00000000e+00] [-1.35637502e-07 6.51047107e-07 1.61198130e+01]] Unrelaxed Cell: [[16.12833099 0. 0. ] [ 0. 16.12833099 0. ] [ 0. 0. 16.12833099]] Supercell Size: 5 Unrelaxed Cell: [[20.16041374 0. 0. ] [ 0. 20.16041374 0. ] [ 0. 0. 20.16041374]] Unrelaxed Cell Vector: [20.160413742065437, 0.0, 20.160413742065437, 0.0, 0.0, 20.160413742065437] Unrelaxed Cell Energy: -1680.000000543659 Energy of Unrelaxed Cell With Vacancy: -1680.000000543659 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:54 -1675.858520* 0.2309 FIRE: 1 16:36:54 -1675.865876* 0.2194 FIRE: 2 16:36:54 -1675.879100* 0.1972 FIRE: 3 16:36:54 -1675.895559* 0.1652 FIRE: 4 16:36:54 -1675.912071* 0.1254 FIRE: 5 16:36:54 -1675.925654* 0.0799 FIRE: 6 16:36:54 -1675.934283* 0.0430 FIRE: 7 16:36:54 -1675.937603* 0.0418 FIRE: 8 16:36:54 -1675.936889* 0.0526 FIRE: 9 16:36:54 -1675.937155* 0.0515 FIRE: 10 16:36:54 -1675.937667* 0.0493 FIRE: 11 16:36:54 -1675.938386* 0.0460 FIRE: 12 16:36:54 -1675.939259* 0.0418 FIRE: 13 16:36:54 -1675.940221* 0.0366 FIRE: 14 16:36:54 -1675.941204* 0.0307 FIRE: 15 16:36:54 -1675.942137* 0.0241 FIRE: 16 16:36:54 -1675.943038* 0.0163 FIRE: 17 16:36:54 -1675.943798* 0.0105 FIRE: 18 16:36:54 -1675.944303* 0.0073 FIRE: 19 16:36:54 -1675.944491* 0.0124 FIRE: 20 16:36:54 -1675.944501* 0.0123 FIRE: 21 16:36:54 -1675.944522* 0.0121 FIRE: 22 16:36:54 -1675.944551* 0.0118 FIRE: 23 16:36:54 -1675.944590* 0.0113 FIRE: 24 16:36:54 -1675.944635* 0.0108 FIRE: 25 16:36:54 -1675.944687* 0.0102 FIRE: 26 16:36:54 -1675.944743* 0.0095 FIRE: 27 16:36:54 -1675.944810* 0.0086 FIRE: 28 16:36:54 -1675.944885* 0.0076 FIRE: 29 16:36:54 -1675.944969* 0.0064 FIRE: 30 16:36:54 -1675.945059* 0.0050 FIRE: 31 16:36:54 -1675.945153* 0.0038 FIRE: 32 16:36:54 -1675.945248* 0.0043 FIRE: 33 16:36:55 -1675.945343* 0.0047 FIRE: 34 16:36:55 -1675.945441* 0.0048 FIRE: 35 16:36:55 -1675.945542* 0.0046 FIRE: 36 16:36:55 -1675.945647* 0.0041 FIRE: 37 16:36:55 -1675.945746* 0.0029 FIRE: 38 16:36:55 -1675.945821* 0.0014 FIRE: 39 16:36:55 -1675.945847* 0.0015 FIRE: 40 16:36:55 -1675.945848* 0.0014 FIRE: 41 16:36:55 -1675.945850* 0.0013 FIRE: 42 16:36:55 -1675.945853* 0.0012 FIRE: 43 16:36:55 -1675.945856* 0.0011 FIRE: 44 16:36:55 -1675.945859* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692789 Iterations: 291 Function evaluations: 566 Current VFE: 0.6927887387346345 Energy of Supercell: -1680.000000543659 Unrelaxed Cell Volume: 8194.044572454752 Current Relaxed Cell Volume: 8187.41454606116 Current Relaxation Volume: 6.630026393591834 Current Cell: [[ 2.01549740e+01 0.00000000e+00 0.00000000e+00] [-2.18847477e-05 2.01549741e+01 0.00000000e+00] [-2.92670363e-05 1.29938073e-04 2.01549764e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:00 -1675.947212* 0.0011 FIRE: 1 16:37:00 -1675.947213* 0.0010 FIRE: 2 16:37:00 -1675.947215* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692785 Iterations: 248 Function evaluations: 483 Current VFE: 0.6927852525820981 Energy of Supercell: -1680.000000543659 Unrelaxed Cell Volume: 8194.044572454752 Current Relaxed Cell Volume: 8187.414191089704 Current Relaxation Volume: 6.6303813650474694 Current Cell: [[ 2.01549746e+01 0.00000000e+00 0.00000000e+00] [-3.46053024e-05 2.01549749e+01 0.00000000e+00] [-1.89400314e-06 2.17978485e-06 2.01549741e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:06 -1675.947215* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.692785 Iterations: 161 Function evaluations: 358 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:10 -1675.947215* 0.0009 FIRE: 1 16:37:10 -1675.947216* 0.0009 FIRE: 2 16:37:10 -1675.947218* 0.0008 FIRE: 3 16:37:10 -1675.947221* 0.0007 FIRE: 4 16:37:10 -1675.947223* 0.0006 FIRE: 5 16:37:10 -1675.947226* 0.0006 FIRE: 6 16:37:10 -1675.947229* 0.0005 FIRE: 7 16:37:10 -1675.947232* 0.0004 FIRE: 8 16:37:10 -1675.947234* 0.0004 FIRE: 9 16:37:10 -1675.947236* 0.0003 FIRE: 10 16:37:10 -1675.947237* 0.0002 FIRE: 11 16:37:10 -1675.947237* 0.0002 FIRE: 12 16:37:10 -1675.947237* 0.0002 FIRE: 13 16:37:10 -1675.947237* 0.0002 FIRE: 14 16:37:10 -1675.947237* 0.0002 FIRE: 15 16:37:10 -1675.947237* 0.0002 FIRE: 16 16:37:10 -1675.947237* 0.0002 FIRE: 17 16:37:10 -1675.947237* 0.0002 FIRE: 18 16:37:10 -1675.947237* 0.0001 FIRE: 19 16:37:10 -1675.947237* 0.0001 FIRE: 20 16:37:10 -1675.947238* 0.0001 Optimization terminated successfully. Current function value: 0.692763 Iterations: 227 Function evaluations: 498 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.692762990996016 Vacancy Formation Energy (unrelaxed): 0.7814802770380993 Unrelaxed Cell Volume: 8194.044572454752 Relaxed Cell Volume: 8187.414191089704 Relaxation Volume: 6.6303813650474694 Relaxed Cell Vector: [20.15497269438859, -3.5264340052285683e-07, 20.154971800450767, -2.076665263639969e-06, 3.0706184558447667e-06, 20.15497257650255] Unrelaxed Cell Vector: [20.160413742065437, 0.0, 20.160413742065437, 0.0, 0.0, 20.160413742065437] Relaxed Cell: [[ 2.01549727e+01 0.00000000e+00 0.00000000e+00] [-3.52643401e-07 2.01549718e+01 0.00000000e+00] [-2.07666526e-06 3.07061846e-06 2.01549726e+01]] Unrelaxed Cell: [[20.16041374 0. 0. ] [ 0. 20.16041374 0. ] [ 0. 0. 20.16041374]] Supercell Size: 6 Unrelaxed Cell: [[24.19249649 0. 0. ] [ 0. 24.19249649 0. ] [ 0. 0. 24.19249649]] Unrelaxed Cell Vector: [24.192496490478522, 0.0, 24.192496490478522, 0.0, 0.0, 24.192496490478522] Unrelaxed Cell Energy: -2903.0400009408945 Energy of Unrelaxed Cell With Vacancy: -2903.0400009408945 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:17 -2898.898521* 0.2309 FIRE: 1 16:37:17 -2898.905876* 0.2194 FIRE: 2 16:37:17 -2898.919101* 0.1972 FIRE: 3 16:37:17 -2898.935560* 0.1652 FIRE: 4 16:37:17 -2898.952072* 0.1254 FIRE: 5 16:37:17 -2898.965655* 0.0799 FIRE: 6 16:37:17 -2898.974286* 0.0430 FIRE: 7 16:37:17 -2898.977608* 0.0418 FIRE: 8 16:37:17 -2898.976900* 0.0526 FIRE: 9 16:37:17 -2898.977166* 0.0515 FIRE: 10 16:37:17 -2898.977679* 0.0493 FIRE: 11 16:37:17 -2898.978399* 0.0460 FIRE: 12 16:37:17 -2898.979274* 0.0418 FIRE: 13 16:37:17 -2898.980239* 0.0366 FIRE: 14 16:37:17 -2898.981224* 0.0307 FIRE: 15 16:37:17 -2898.982161* 0.0241 FIRE: 16 16:37:17 -2898.983066* 0.0163 FIRE: 17 16:37:17 -2898.983833* 0.0105 FIRE: 18 16:37:17 -2898.984348* 0.0073 FIRE: 19 16:37:17 -2898.984551* 0.0124 FIRE: 20 16:37:17 -2898.984562* 0.0123 FIRE: 21 16:37:17 -2898.984583* 0.0121 FIRE: 22 16:37:17 -2898.984614* 0.0118 FIRE: 23 16:37:17 -2898.984654* 0.0113 FIRE: 24 16:37:17 -2898.984701* 0.0108 FIRE: 25 16:37:17 -2898.984755* 0.0102 FIRE: 26 16:37:17 -2898.984815* 0.0095 FIRE: 27 16:37:17 -2898.984885* 0.0086 FIRE: 28 16:37:17 -2898.984965* 0.0076 FIRE: 29 16:37:17 -2898.985055* 0.0064 FIRE: 30 16:37:17 -2898.985152* 0.0050 FIRE: 31 16:37:17 -2898.985255* 0.0039 FIRE: 32 16:37:17 -2898.985362* 0.0044 FIRE: 33 16:37:17 -2898.985473* 0.0048 FIRE: 34 16:37:17 -2898.985589* 0.0049 FIRE: 35 16:37:17 -2898.985712* 0.0047 FIRE: 36 16:37:17 -2898.985843* 0.0042 FIRE: 37 16:37:17 -2898.985973* 0.0031 FIRE: 38 16:37:17 -2898.986083* 0.0014 FIRE: 39 16:37:17 -2898.986149* 0.0015 FIRE: 40 16:37:17 -2898.986164* 0.0028 FIRE: 41 16:37:17 -2898.986167* 0.0027 FIRE: 42 16:37:17 -2898.986172* 0.0025 FIRE: 43 16:37:17 -2898.986179* 0.0023 FIRE: 44 16:37:17 -2898.986188* 0.0020 FIRE: 45 16:37:17 -2898.986196* 0.0016 FIRE: 46 16:37:17 -2898.986204* 0.0012 FIRE: 47 16:37:17 -2898.986212* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.693007 Iterations: 180 Function evaluations: 401 Current VFE: 0.6930074386305023 Energy of Supercell: -2903.0400009408945 Unrelaxed Cell Volume: 14159.309021201823 Current Relaxed Cell Volume: 14152.683037761713 Current Relaxation Volume: 6.625983440109849 Current Cell: [[ 2.41887227e+01 0.00000000e+00 0.00000000e+00] [ 1.04059665e-04 2.41887219e+01 0.00000000e+00] [-5.11921724e-05 8.19889050e-05 2.41887220e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:23 -2898.986994* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.693007 Iterations: 252 Function evaluations: 484 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:30 -2898.986994* 0.0009 FIRE: 1 16:37:30 -2898.986995* 0.0009 FIRE: 2 16:37:30 -2898.986997* 0.0008 FIRE: 3 16:37:30 -2898.987000* 0.0007 FIRE: 4 16:37:30 -2898.987004* 0.0006 FIRE: 5 16:37:30 -2898.987009* 0.0005 FIRE: 6 16:37:30 -2898.987013* 0.0004 FIRE: 7 16:37:30 -2898.987018* 0.0003 FIRE: 8 16:37:30 -2898.987023* 0.0003 FIRE: 9 16:37:30 -2898.987028* 0.0003 FIRE: 10 16:37:30 -2898.987031* 0.0002 FIRE: 11 16:37:30 -2898.987034* 0.0002 FIRE: 12 16:37:30 -2898.987035* 0.0003 FIRE: 13 16:37:30 -2898.987035* 0.0003 FIRE: 14 16:37:30 -2898.987035* 0.0003 FIRE: 15 16:37:30 -2898.987035* 0.0003 FIRE: 16 16:37:30 -2898.987036* 0.0003 FIRE: 17 16:37:30 -2898.987036* 0.0002 FIRE: 18 16:37:30 -2898.987036* 0.0002 FIRE: 19 16:37:30 -2898.987036* 0.0002 FIRE: 20 16:37:30 -2898.987036* 0.0002 Optimization terminated successfully. Current function value: 0.692965 Iterations: 320 Function evaluations: 639 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.6929645143418384 Vacancy Formation Energy (unrelaxed): 0.7814802770321876 Unrelaxed Cell Volume: 14159.309021201823 Relaxed Cell Volume: 14152.683037761713 Relaxation Volume: 6.625983440109849 Relaxed Cell Vector: [24.1887203840528, -8.192363046102871e-07, 24.18872032097803, 1.2735550349013287e-06, -2.6271071335040837e-07, 24.18872170996324] Unrelaxed Cell Vector: [24.192496490478522, 0.0, 24.192496490478522, 0.0, 0.0, 24.192496490478522] Relaxed Cell: [[ 2.41887204e+01 0.00000000e+00 0.00000000e+00] [-8.19236305e-07 2.41887203e+01 0.00000000e+00] [ 1.27355503e-06 -2.62710713e-07 2.41887217e+01]] Unrelaxed Cell: [[24.19249649 0. 0. ] [ 0. 24.19249649 0. ] [ 0. 0. 24.19249649]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7814802770316192, 0.7814802770380993, 0.7814802770321876] Formation Energy By Size: [0.6924351055857869, 0.692762990996016, 0.6929645143418384] Relaxation Volume By Size: [6.642673978461062, 6.6303813650474694, 6.625983440109849] [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: [0.78148028 0.78148028] Fitting Results: (array([ 7.81480277e-01, -8.49888477e-10]), 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: [0.69243511 0.69276299] Fitting Results: (array([ 0.693107 , -0.04300137]), 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: [6.64267398 6.63038137] Fitting Results: (array([6.6174842 , 1.61214602]), 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: [0.78148028 0.78148028] Fitting Results: (array([7.81480277e-01, 1.75397789e-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: [0.69276299 0.69296451] Fitting Results: (array([ 0.69324133, -0.05979264]), 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: [6.63038137 6.62598344] Fitting Results: (array([6.61994233, 1.30487883]), 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: [0.78148028 0.78148028 0.78148028] Fitting Results: (array([ 7.81480277e-01, -1.87724052e-10]), array([2.35194883e-23]), 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: [0.69243511 0.69276299 0.69296451] Fitting Results: (array([ 0.69316608, -0.04727135]), array([9.78001508e-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: [6.64267398 6.63038137 6.62598344] Fitting Results: (array([6.61856531, 1.53400861]), array([3.27494886e-07]), 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: [0.78148028 0.78148028 0.78148028] Fitting Results: (array([ 7.81480277e-01, 1.30473877e-08, -4.59476585e-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: [0.69243511 0.69276299 0.69296451] Fitting Results: (array([ 0.69334986, -0.1326174 , 0.29629151]), 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: [6.64267398 6.63038137 6.62598344] Fitting Results: (array([ 6.62192838, -0.02775731, 5.4219026 ]), 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: [0.78148028 0.78148028 0.78148028] Fitting Results: (array([ 7.81480277e-01, 6.79783954e-09, -8.88171081e-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: [0.69243511 0.69276299 0.69296451] Fitting Results: (array([ 0.69331826, -0.09231746, 0.57273333]), 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: [6.64267398 6.63038137 6.62598344] Fitting Results: (array([ 6.62134998, 0.70970011, 10.48057127]), 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: [0.78148028 0.78148028 0.78148028] Fitting Results: (array([ 7.81480277e-01, 4.74497181e-09, -2.36819797e-07]), 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: [0.69243511 0.69276299 0.69296451] Fitting Results: (array([ 0.69329789, -0.07907963, 1.52712235]), 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: [6.64267398 6.63038137 6.62598344] Fitting Results: (array([ 6.62097734, 0.95194203, 27.94514268]), 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: [[0.781480277044898, 0.7814802770240672], [0.7814802770357364], [0.7814802770072367], [0.7814802770121383], [0.7814802770152958]] Formation Energy Fits By Size: [[0.6931070019182232, 0.6932413321245615], [0.6931660818226175], [0.6933498638144502], [0.6933182560148561], [0.6932978922114401]] Relaxation Volume Fits By Size: [[6.617484196875827, 6.619942334426305], [6.6185653128469015], [6.621928379334635], [6.621349981361546], [6.620977339710712]] [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" 0.7814802770240672 "source-unit" "eV" "source-std-uncert-value" 4.2924288663929136e-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" 4.032082748413087 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082748413087 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082748413087 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3600000010860653 "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" 4.032082748413087 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032082748413087 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032082748413087 "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" [ "Al" ] } } { "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" 0.6932413321245615 "source-unit" "eV" "source-std-uncert-value" 0.00011671170578564197 } "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" 4.032082748413087 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082748413087 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082748413087 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3600000010860653 "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" 4.032082748413087 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032082748413087 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032082748413087 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.619942334426305 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0031509855101645593 } "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" 4.032082748413087 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082748413087 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082748413087 "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" [ "Al" ] } } ]