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: Pb fcc LennardJones612_UniversalShifted__MO_959249795837_002 [4.01575779915] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.0630312 0. 0. ] [ 0. 16.0630312 0. ] [ 0. 0. 16.0630312]] Unrelaxed Cell Vector: [16.0630311966, 0.0, 16.0630311966, 0.0, 0.0, 16.0630311966] Unrelaxed Cell Energy: -1830.65542271 Energy of Unrelaxed Cell With Vacancy: -1830.65542271 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:20:02 -1816.353427 0.7831 FIRE: 1 03:20:02 -1816.414172 0.3938 FIRE: 2 03:20:02 -1816.433800 0.1808 FIRE: 3 03:20:02 -1816.437260 0.1555 FIRE: 4 03:20:02 -1816.442047 0.1090 FIRE: 5 03:20:02 -1816.445363 0.0494 FIRE: 6 03:20:02 -1816.445841 0.0822 FIRE: 7 03:20:02 -1816.445964 0.0794 FIRE: 8 03:20:02 -1816.446192 0.0737 FIRE: 9 03:20:02 -1816.446492 0.0656 FIRE: 10 03:20:02 -1816.446821 0.0554 FIRE: 11 03:20:02 -1816.447138 0.0435 FIRE: 12 03:20:02 -1816.447408 0.0307 FIRE: 13 03:20:02 -1816.447613 0.0206 FIRE: 14 03:20:02 -1816.447770 0.0253 FIRE: 15 03:20:02 -1816.447892 0.0284 FIRE: 16 03:20:02 -1816.448012 0.0297 FIRE: 17 03:20:02 -1816.448159 0.0270 FIRE: 18 03:20:02 -1816.448328 0.0219 FIRE: 19 03:20:02 -1816.448457 0.0160 FIRE: 20 03:20:02 -1816.448448 0.0097 FIRE: 21 03:20:02 -1816.448452 0.0095 FIRE: 22 03:20:02 -1816.448460 0.0090 FIRE: 23 03:20:02 -1816.448470 0.0084 FIRE: 24 03:20:02 -1816.448481 0.0075 FIRE: 25 03:20:02 -1816.448494 0.0065 FIRE: 26 03:20:02 -1816.448507 0.0054 FIRE: 27 03:20:02 -1816.448518 0.0047 FIRE: 28 03:20:02 -1816.448529 0.0043 FIRE: 29 03:20:02 -1816.448540 0.0039 FIRE: 30 03:20:02 -1816.448548 0.0035 FIRE: 31 03:20:02 -1816.448555 0.0027 FIRE: 32 03:20:02 -1816.448557 0.0018 FIRE: 33 03:20:02 -1816.448557 0.0018 FIRE: 34 03:20:02 -1816.448557 0.0017 FIRE: 35 03:20:02 -1816.448558 0.0016 FIRE: 36 03:20:02 -1816.448558 0.0015 FIRE: 37 03:20:02 -1816.448558 0.0013 FIRE: 38 03:20:02 -1816.448559 0.0012 FIRE: 39 03:20:02 -1816.448559 0.0010 FIRE: 40 03:20:02 -1816.448559 0.0008 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 7.055704 Iterations: 325 Function evaluations: 596 Current VFE: 7.05570394989 Energy of Supercell: -1830.65542271 Unrelaxed Cell Volume: 4144.59891013 Current Relaxed Cell Volume: 4143.98617224 Current Relaxation Volume: 0.61273788772 Current Cell: [[ 1.60622393e+01 0.00000000e+00 0.00000000e+00] [-5.13943747e-07 1.60622395e+01 0.00000000e+00] [-3.19300798e-07 5.60826333e-07 1.60622399e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:20:13 -1816.448721 0.0017 FIRE: 1 03:20:13 -1816.448722 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 7.055703 Iterations: 127 Function evaluations: 297 Current VFE: 7.05570343249 Energy of Supercell: -1830.65542271 Unrelaxed Cell Volume: 4144.59891013 Current Relaxed Cell Volume: 4143.98556865 Current Relaxation Volume: 0.613341481495 Current Cell: [[ 1.60622386e+01 0.00000000e+00 0.00000000e+00] [-5.32152537e-07 1.60622387e+01 0.00000000e+00] [-3.16608119e-07 5.55328429e-07 1.60622391e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:20:21 -1816.448722 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 7.055703 Iterations: 98 Function evaluations: 255 Step Time Energy fmax FIRE: 0 03:20:28 -1816.448722 0.0010 FIRE: 1 03:20:28 -1816.448722 0.0006 FIRE: 2 03:20:28 -1816.448722 0.0002 FIRE: 3 03:20:28 -1816.448722 0.0004 FIRE: 4 03:20:28 -1816.448722 0.0004 FIRE: 5 03:20:28 -1816.448722 0.0003 FIRE: 6 03:20:28 -1816.448722 0.0002 FIRE: 7 03:20:28 -1816.448722 0.0001 FIRE: 8 03:20:28 -1816.448722 0.0001 FIRE: 9 03:20:28 -1816.448722 0.0001 FIRE: 10 03:20:28 -1816.448722 0.0001 FIRE: 11 03:20:28 -1816.448722 0.0001 FIRE: 12 03:20:28 -1816.448722 0.0001 FIRE: 13 03:20:28 -1816.448722 0.0000 FIRE: 14 03:20:28 -1816.448722 0.0000 FIRE: 15 03:20:28 -1816.448722 0.0000 FIRE: 16 03:20:28 -1816.448722 0.0000 FIRE: 17 03:20:28 -1816.448722 0.0000 FIRE: 18 03:20:28 -1816.448722 0.0000 FIRE: 19 03:20:28 -1816.448722 0.0000 Optimization terminated successfully. Current function value: 7.055703 Iterations: 172 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 7.05570293126 Vacancy Formation Energy (unrelaxed): 7.15099774498 Unrelaxed Cell Volume: 4144.59891013 Relaxed Cell Volume: 4143.98556865 Relaxation Volume: 0.613341481495 Relaxed Cell Vector: [16.062237827919503, -5.188315430400984e-07, 16.06223820537826, -3.271722665424362e-07, 5.588192723261832e-07, 16.062237523717336] Unrelaxed Cell Vector: [16.0630311966, 0.0, 16.0630311966, 0.0, 0.0, 16.0630311966] Relaxed Cell: [[ 1.60622378e+01 0.00000000e+00 0.00000000e+00] [-5.18831543e-07 1.60622382e+01 0.00000000e+00] [-3.27172267e-07 5.58819272e-07 1.60622375e+01]] Unrelaxed Cell: [[16.0630312 0. 0. ] [ 0. 16.0630312 0. ] [ 0. 0. 16.0630312]] Supercell Size: 5 Unrelaxed Cell: [[20.078789 0. 0. ] [ 0. 20.078789 0. ] [ 0. 0. 20.078789]] Unrelaxed Cell Vector: [20.078788995750003, 0.0, 20.078788995750003, 0.0, 0.0, 20.078788995750003] Unrelaxed Cell Energy: -3575.49887249 Energy of Unrelaxed Cell With Vacancy: -3575.49887249 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:20:41 -3561.196877 0.7831 FIRE: 1 03:20:41 -3561.257630 0.3939 FIRE: 2 03:20:41 -3561.277287 0.1809 FIRE: 3 03:20:41 -3561.280752 0.1555 FIRE: 4 03:20:41 -3561.285550 0.1090 FIRE: 5 03:20:41 -3561.288879 0.0493 FIRE: 6 03:20:41 -3561.289355 0.0822 FIRE: 7 03:20:41 -3561.289476 0.0794 FIRE: 8 03:20:41 -3561.289700 0.0738 FIRE: 9 03:20:41 -3561.289993 0.0656 FIRE: 10 03:20:41 -3561.290317 0.0554 FIRE: 11 03:20:41 -3561.290629 0.0435 FIRE: 12 03:20:41 -3561.290897 0.0306 FIRE: 13 03:20:41 -3561.291105 0.0201 FIRE: 14 03:20:41 -3561.291274 0.0247 FIRE: 15 03:20:41 -3561.291417 0.0279 FIRE: 16 03:20:41 -3561.291568 0.0294 FIRE: 17 03:20:41 -3561.291756 0.0269 FIRE: 18 03:20:41 -3561.291972 0.0224 FIRE: 19 03:20:41 -3561.292152 0.0163 FIRE: 20 03:20:41 -3561.292199 0.0077 FIRE: 21 03:20:41 -3561.292204 0.0074 FIRE: 22 03:20:41 -3561.292212 0.0070 FIRE: 23 03:20:41 -3561.292222 0.0063 FIRE: 24 03:20:41 -3561.292235 0.0055 FIRE: 25 03:20:41 -3561.292248 0.0046 FIRE: 26 03:20:41 -3561.292261 0.0044 FIRE: 27 03:20:41 -3561.292273 0.0041 FIRE: 28 03:20:41 -3561.292284 0.0036 FIRE: 29 03:20:41 -3561.292294 0.0034 FIRE: 30 03:20:42 -3561.292304 0.0031 FIRE: 31 03:20:42 -3561.292313 0.0025 FIRE: 32 03:20:42 -3561.292320 0.0020 FIRE: 33 03:20:42 -3561.292323 0.0030 FIRE: 34 03:20:42 -3561.292322 0.0041 FIRE: 35 03:20:42 -3561.292323 0.0040 FIRE: 36 03:20:42 -3561.292323 0.0039 FIRE: 37 03:20:42 -3561.292324 0.0036 FIRE: 38 03:20:42 -3561.292326 0.0032 FIRE: 39 03:20:42 -3561.292327 0.0028 FIRE: 40 03:20:42 -3561.292328 0.0024 FIRE: 41 03:20:42 -3561.292330 0.0019 FIRE: 42 03:20:42 -3561.292331 0.0017 FIRE: 43 03:20:42 -3561.292332 0.0016 FIRE: 44 03:20:42 -3561.292334 0.0013 FIRE: 45 03:20:42 -3561.292334 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 7.055457 Iterations: 302 Function evaluations: 568 Current VFE: 7.05545715827 Energy of Supercell: -3575.49887249 Unrelaxed Cell Volume: 8094.91974635 Current Relaxed Cell Volume: 8094.30744342 Current Relaxation Volume: 0.612302932331 Current Cell: [[ 2.00782825e+01 0.00000000e+00 0.00000000e+00] [ 6.31962121e-07 2.00782833e+01 0.00000000e+00] [ 2.31696880e-07 -5.47261930e-08 2.00782824e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:21:12 -3561.292418 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 7.055457 Iterations: 104 Function evaluations: 271 Step Time Energy fmax FIRE: 0 03:21:27 -3561.292418 0.0009 FIRE: 1 03:21:27 -3561.292418 0.0005 FIRE: 2 03:21:27 -3561.292419 0.0005 FIRE: 3 03:21:27 -3561.292419 0.0004 FIRE: 4 03:21:27 -3561.292420 0.0002 FIRE: 5 03:21:27 -3561.292420 0.0004 FIRE: 6 03:21:27 -3561.292420 0.0004 FIRE: 7 03:21:27 -3561.292420 0.0003 FIRE: 8 03:21:27 -3561.292420 0.0001 FIRE: 9 03:21:27 -3561.292420 0.0002 FIRE: 10 03:21:27 -3561.292420 0.0002 FIRE: 11 03:21:27 -3561.292420 0.0002 FIRE: 12 03:21:27 -3561.292420 0.0002 FIRE: 13 03:21:27 -3561.292420 0.0001 FIRE: 14 03:21:27 -3561.292420 0.0001 FIRE: 15 03:21:27 -3561.292420 0.0001 FIRE: 16 03:21:27 -3561.292420 0.0001 FIRE: 17 03:21:27 -3561.292420 0.0001 FIRE: 18 03:21:27 -3561.292420 0.0001 FIRE: 19 03:21:27 -3561.292420 0.0001 Optimization terminated successfully. Current function value: 7.055455 Iterations: 179 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 7.05545502948 Vacancy Formation Energy (unrelaxed): 7.15099774498 Unrelaxed Cell Volume: 8094.91974635 Relaxed Cell Volume: 8094.30744342 Relaxation Volume: 0.612302932331 Relaxed Cell Vector: [20.07828089207089, 6.438888866421776e-07, 20.078281366945514, 2.3067085468370238e-07, -5.577050837452061e-08, 20.078280579960083] Unrelaxed Cell Vector: [20.078788995750003, 0.0, 20.078788995750003, 0.0, 0.0, 20.078788995750003] Relaxed Cell: [[ 2.00782809e+01 0.00000000e+00 0.00000000e+00] [ 6.43888887e-07 2.00782814e+01 0.00000000e+00] [ 2.30670855e-07 -5.57705084e-08 2.00782806e+01]] Unrelaxed Cell: [[20.078789 0. 0. ] [ 0. 20.078789 0. ] [ 0. 0. 20.078789]] Supercell Size: 6 Unrelaxed Cell: [[24.09454679 0. 0. ] [ 0. 24.09454679 0. ] [ 0. 0. 24.09454679]] Unrelaxed Cell Vector: [24.0945467949, 0.0, 24.0945467949, 0.0, 0.0, 24.0945467949] Unrelaxed Cell Energy: -6178.46205165 Energy of Unrelaxed Cell With Vacancy: -6178.46205165 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:21:50 -6164.160056 0.7831 FIRE: 1 03:21:50 -6164.220809 0.3939 FIRE: 2 03:21:50 -6164.240467 0.1809 FIRE: 3 03:21:50 -6164.243931 0.1555 FIRE: 4 03:21:50 -6164.248729 0.1091 FIRE: 5 03:21:50 -6164.252059 0.0493 FIRE: 6 03:21:50 -6164.252538 0.0822 FIRE: 7 03:21:50 -6164.252659 0.0794 FIRE: 8 03:21:50 -6164.252883 0.0738 FIRE: 9 03:21:50 -6164.253178 0.0656 FIRE: 10 03:21:50 -6164.253502 0.0554 FIRE: 11 03:21:50 -6164.253814 0.0435 FIRE: 12 03:21:50 -6164.254082 0.0306 FIRE: 13 03:21:50 -6164.254291 0.0201 FIRE: 14 03:21:50 -6164.254458 0.0247 FIRE: 15 03:21:50 -6164.254599 0.0279 FIRE: 16 03:21:50 -6164.254747 0.0294 FIRE: 17 03:21:50 -6164.254930 0.0268 FIRE: 18 03:21:50 -6164.255144 0.0224 FIRE: 19 03:21:50 -6164.255327 0.0164 FIRE: 20 03:21:50 -6164.255388 0.0077 FIRE: 21 03:21:50 -6164.255393 0.0075 FIRE: 22 03:21:50 -6164.255402 0.0071 FIRE: 23 03:21:50 -6164.255415 0.0064 FIRE: 24 03:21:50 -6164.255430 0.0056 FIRE: 25 03:21:50 -6164.255446 0.0048 FIRE: 26 03:21:50 -6164.255462 0.0046 FIRE: 27 03:21:51 -6164.255478 0.0042 FIRE: 28 03:21:51 -6164.255494 0.0037 FIRE: 29 03:21:51 -6164.255510 0.0037 FIRE: 30 03:21:51 -6164.255526 0.0035 FIRE: 31 03:21:51 -6164.255541 0.0030 FIRE: 32 03:21:51 -6164.255555 0.0021 FIRE: 33 03:21:51 -6164.255565 0.0030 FIRE: 34 03:21:51 -6164.255569 0.0042 FIRE: 35 03:21:51 -6164.255569 0.0041 FIRE: 36 03:21:51 -6164.255570 0.0039 FIRE: 37 03:21:51 -6164.255571 0.0036 FIRE: 38 03:21:51 -6164.255573 0.0033 FIRE: 39 03:21:51 -6164.255575 0.0030 FIRE: 40 03:21:51 -6164.255577 0.0025 FIRE: 41 03:21:51 -6164.255578 0.0021 FIRE: 42 03:21:51 -6164.255580 0.0020 FIRE: 43 03:21:51 -6164.255583 0.0018 FIRE: 44 03:21:51 -6164.255585 0.0015 FIRE: 45 03:21:51 -6164.255587 0.0011 FIRE: 46 03:21:51 -6164.255589 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 7.055417 Iterations: 278 Function evaluations: 525 Current VFE: 7.05541686357 Energy of Supercell: -6178.46205165 Unrelaxed Cell Volume: 13988.0213217 Current Relaxed Cell Volume: 13987.4086886 Current Relaxation Volume: 0.612633076098 Current Cell: [[2.40941954e+01 0.00000000e+00 0.00000000e+00] [1.91207057e-07 2.40941939e+01 0.00000000e+00] [9.11688896e-07 1.53932520e-06 2.40941958e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:22:39 -6164.255637 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 7.055417 Iterations: 120 Function evaluations: 290 Step Time Energy fmax FIRE: 0 03:23:05 -6164.255637 0.0009 FIRE: 1 03:23:05 -6164.255638 0.0007 FIRE: 2 03:23:05 -6164.255640 0.0006 FIRE: 3 03:23:05 -6164.255642 0.0005 FIRE: 4 03:23:05 -6164.255644 0.0003 FIRE: 5 03:23:05 -6164.255645 0.0004 FIRE: 6 03:23:05 -6164.255646 0.0002 FIRE: 7 03:23:05 -6164.255645 0.0003 FIRE: 8 03:23:05 -6164.255645 0.0003 FIRE: 9 03:23:05 -6164.255645 0.0002 FIRE: 10 03:23:06 -6164.255645 0.0001 FIRE: 11 03:23:06 -6164.255645 0.0002 FIRE: 12 03:23:06 -6164.255645 0.0002 FIRE: 13 03:23:06 -6164.255645 0.0002 FIRE: 14 03:23:06 -6164.255645 0.0001 FIRE: 15 03:23:06 -6164.255646 0.0001 FIRE: 16 03:23:06 -6164.255646 0.0001 FIRE: 17 03:23:06 -6164.255646 0.0001 FIRE: 18 03:23:06 -6164.255646 0.0001 FIRE: 19 03:23:06 -6164.255646 0.0001 Optimization terminated successfully. Current function value: 7.055408 Iterations: 166 Function evaluations: 400 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 7.05540831265 Vacancy Formation Energy (unrelaxed): 7.15099774493 Unrelaxed Cell Volume: 13988.0213217 Relaxed Cell Volume: 13987.4086886 Relaxation Volume: 0.612633076098 Relaxed Cell Vector: [24.094193634105217, 1.9861158844641698e-07, 24.094193967971513, 9.114307564784917e-07, 1.6002834824529853e-06, 24.09419405805175] Unrelaxed Cell Vector: [24.0945467949, 0.0, 24.0945467949, 0.0, 0.0, 24.0945467949] Relaxed Cell: [[2.40941936e+01 0.00000000e+00 0.00000000e+00] [1.98611588e-07 2.40941940e+01 0.00000000e+00] [9.11430756e-07 1.60028348e-06 2.40941941e+01]] Unrelaxed Cell: [[24.09454679 0. 0. ] [ 0. 24.09454679 0. ] [ 0. 0. 24.09454679]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [7.150997744976394, 7.1509977449804865, 7.150997744932283] Formation Energy By Size: [7.055702931256519, 7.0554550294809815, 7.055408312650798] Relaxation Volume By Size: [0.6133414814948992, 0.6123029323307492, 0.6126330760980636] [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: [7.15099774 7.15099774] Fitting Results: (array([ 7.15099774e+00, -5.36693675e-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: [7.05570293 7.05545503] Fitting Results: (array([7.05519494, 0.03251171]), 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: [0.61334148 0.61230293] Fitting Results: (array([0.61121331, 0.13620317]), 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: [7.15099774 7.15099774] Fitting Results: (array([7.15099774e+00, 1.43020171e-08]), 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: [7.05545503 7.05540831] Fitting Results: (array([7.05534414, 0.01386104]), 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: [0.61230293 0.61263308] Fitting Results: (array([ 0.61308657, -0.09795474]), 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: [7.15099774 7.15099774 7.15099774] Fitting Results: (array([7.15099774e+00, 3.23679467e-09]), array([7.63773594e-22]), 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: [7.05570293 7.05545503 7.05540831] Fitting Results: (array([7.05526056, 0.02776888]), array([1.20659368e-09]), 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: [0.61334148 0.61230293 0.61263308] Fitting Results: (array([0.61203719, 0.0766573 ]), array([1.90190935e-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: [7.15099774 7.15099774 7.15099774] Fitting Results: (array([ 7.15099774e+00, 7.86584393e-08, -2.61837454e-07]), 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: [7.05570293 7.05545503 7.05540831] Fitting Results: (array([ 7.05546469, -0.06702803, 0.32910158]), 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: [0.61334148 0.61230293 0.61263308] Fitting Results: (array([ 0.61460007, -1.11351157, 4.13184819]), 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: [7.15099774 7.15099774 7.15099774] Fitting Results: (array([ 7.15099774e+00, 4.30447468e-08, -5.06133419e-07]), 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: [7.05570293 7.05545503 7.05540831] Fitting Results: (array([ 7.05542958, -0.02226544, 0.6361554 ]), 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: [0.61334148 0.61230293 0.61263308] Fitting Results: (array([ 0.61415929, -0.55152027, 7.98688812]), 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: [7.15099774 7.15099774 7.15099774] Fitting Results: (array([ 7.15099774e+00, 3.13462690e-08, -1.34954195e-06]), 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: [7.05570293 7.05545503 7.05540831] Fitting Results: (array([ 7.05540696, -0.00756171, 1.69622942]), 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: [0.61334148 0.61230293 0.61263308] Fitting Results: (array([ 0.61387531, -0.36691592, 21.296046 ]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([7.150997744984776, 7.15099774486607]) list([7.15099774493257]) list([7.150997744770163]) list([7.150997744798095]) list([7.150997744816086])] Formation Energy Fits By Size: [list([7.055194935814839, 7.055344141180767]) list([7.05526055797827]) list([7.05546469121151]) list([7.055429583297713]) list([7.055406964492728])] Relaxation Volume Fits By Size: [list([0.6112133069781979, 0.6130865702839351]) list([0.6120371888140467]) list([0.6146000677892325]) list([0.6141592902994246]) list([0.6138753127284559])] [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" 7.15099774486607 "source-unit" "eV" "source-std-uncert-value" 8.550919119981128e-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" [ "fcc" ] } "host-a" { "source-value" 4.01575779915 "source-unit" "angstrom" } "host-b" { "source-value" 4.01575779915 "source-unit" "angstrom" } "host-c" { "source-value" 4.01575779915 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.150997744971676 "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" 4.01575779915 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.01575779915 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.01575779915 "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" [ "Pb" ] } } { "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" 7.055344141180767 "source-unit" "eV" "source-std-uncert-value" 0.0001208529194096516 } "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" 4.01575779915 "source-unit" "angstrom" } "host-b" { "source-value" 4.01575779915 "source-unit" "angstrom" } "host-c" { "source-value" 4.01575779915 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.150997744971676 "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" 4.01575779915 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.01575779915 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.01575779915 "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" [ "Pb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.6130865702839351 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002506121809436619 } "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" 4.01575779915 "source-unit" "angstrom" } "host-b" { "source-value" 4.01575779915 "source-unit" "angstrom" } "host-c" { "source-value" 4.01575779915 "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" [ "Pb" ] } } ]