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_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_004 [4.0500000715299995] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20000029 0. 0. ] [ 0. 16.20000029 0. ] [ 0. 0. 16.20000029]] Unrelaxed Cell Vector: [16.200000286119998, 0.0, 16.200000286119998, 0.0, 0.0, 16.200000286119998] Unrelaxed Cell Energy: -860.159999251 Energy of Unrelaxed Cell With Vacancy: -860.159999251 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:33:59 -856.053224 0.3618 FIRE: 1 19:33:59 -856.069555 0.3476 FIRE: 2 19:33:59 -856.099564 0.3196 FIRE: 3 19:33:59 -856.138388 0.2787 FIRE: 4 19:33:59 -856.179766 0.2261 FIRE: 5 19:33:59 -856.217094 0.1633 FIRE: 6 19:33:59 -856.244605 0.0927 FIRE: 7 19:33:59 -856.258691 0.0622 FIRE: 8 19:33:59 -856.259286 0.0577 FIRE: 9 19:33:59 -856.259656 0.0570 FIRE: 10 19:33:59 -856.260374 0.0557 FIRE: 11 19:33:59 -856.261396 0.0537 FIRE: 12 19:33:59 -856.262664 0.0511 FIRE: 13 19:33:59 -856.264103 0.0479 FIRE: 14 19:33:59 -856.265629 0.0442 FIRE: 15 19:33:59 -856.267155 0.0400 FIRE: 16 19:33:59 -856.268743 0.0349 FIRE: 17 19:33:59 -856.270257 0.0287 FIRE: 18 19:33:59 -856.271521 0.0214 FIRE: 19 19:33:59 -856.272347 0.0132 FIRE: 20 19:33:59 -856.272639 0.0184 FIRE: 21 19:33:59 -856.272656 0.0183 FIRE: 22 19:33:59 -856.272690 0.0179 FIRE: 23 19:33:59 -856.272739 0.0174 FIRE: 24 19:33:59 -856.272802 0.0168 FIRE: 25 19:33:59 -856.272877 0.0160 FIRE: 26 19:33:59 -856.272962 0.0150 FIRE: 27 19:33:59 -856.273053 0.0139 FIRE: 28 19:33:59 -856.273159 0.0126 FIRE: 29 19:33:59 -856.273278 0.0110 FIRE: 30 19:33:59 -856.273405 0.0091 FIRE: 31 19:33:59 -856.273535 0.0069 FIRE: 32 19:33:59 -856.273661 0.0067 FIRE: 33 19:33:59 -856.273774 0.0068 FIRE: 34 19:33:59 -856.273868 0.0065 FIRE: 35 19:33:59 -856.273944 0.0058 FIRE: 36 19:33:59 -856.274004 0.0049 FIRE: 37 19:33:59 -856.274050 0.0058 FIRE: 38 19:33:59 -856.274076 0.0056 FIRE: 39 19:33:59 -856.274078 0.0055 FIRE: 40 19:33:59 -856.274083 0.0052 FIRE: 41 19:33:59 -856.274089 0.0049 FIRE: 42 19:33:59 -856.274097 0.0045 FIRE: 43 19:33:59 -856.274106 0.0039 FIRE: 44 19:33:59 -856.274114 0.0033 FIRE: 45 19:33:59 -856.274122 0.0027 FIRE: 46 19:33:59 -856.274129 0.0019 FIRE: 47 19:33:59 -856.274133 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524078 Iterations: 368 Function evaluations: 663 Current VFE: 0.524077740288 Energy of Supercell: -860.159999251 Unrelaxed Cell Volume: 4251.52822527 Current Relaxed Cell Volume: 4245.98688131 Current Relaxation Volume: 5.5413439595 Current Cell: [[1.61929581e+01 0.00000000e+00 0.00000000e+00] [5.58775772e-05 1.61929610e+01 0.00000000e+00] [3.55760786e-05 4.78695219e-05 1.61929579e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:34:10 -856.275922 0.0015 FIRE: 1 19:34:10 -856.275922 0.0014 FIRE: 2 19:34:10 -856.275923 0.0013 FIRE: 3 19:34:10 -856.275924 0.0011 FIRE: 4 19:34:10 -856.275926 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524074 Iterations: 287 Function evaluations: 540 Current VFE: 0.524073634908 Energy of Supercell: -860.159999251 Unrelaxed Cell Volume: 4251.52822527 Current Relaxed Cell Volume: 4245.98479585 Current Relaxation Volume: 5.54342942058 Current Cell: [[ 1.61929560e+01 0.00000000e+00 0.00000000e+00] [-7.91008066e-07 1.61929549e+01 0.00000000e+00] [ 2.22187357e-06 3.79419487e-06 1.61929582e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 19:34:18 -856.275926 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524074 Iterations: 122 Function evaluations: 294 Step Time Energy fmax FIRE: 0 19:34:22 -856.275926 0.0009 FIRE: 1 19:34:22 -856.275926 0.0009 FIRE: 2 19:34:22 -856.275926 0.0009 FIRE: 3 19:34:22 -856.275927 0.0008 FIRE: 4 19:34:22 -856.275928 0.0007 FIRE: 5 19:34:22 -856.275929 0.0007 FIRE: 6 19:34:22 -856.275929 0.0006 FIRE: 7 19:34:22 -856.275930 0.0005 FIRE: 8 19:34:22 -856.275931 0.0003 FIRE: 9 19:34:22 -856.275931 0.0002 FIRE: 10 19:34:22 -856.275931 0.0002 FIRE: 11 19:34:22 -856.275931 0.0002 FIRE: 12 19:34:22 -856.275931 0.0002 FIRE: 13 19:34:22 -856.275931 0.0002 FIRE: 14 19:34:22 -856.275931 0.0002 FIRE: 15 19:34:22 -856.275931 0.0002 FIRE: 16 19:34:22 -856.275931 0.0001 FIRE: 17 19:34:22 -856.275931 0.0001 FIRE: 18 19:34:22 -856.275931 0.0001 FIRE: 19 19:34:22 -856.275931 0.0000 Optimization terminated successfully. Current function value: 0.524068 Iterations: 168 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.524068118832 Vacancy Formation Energy (unrelaxed): 0.746775144477 Unrelaxed Cell Volume: 4251.52822527 Relaxed Cell Volume: 4245.98479585 Relaxation Volume: 5.54342942058 Relaxed Cell Vector: [16.192949015254033, -7.832813277575142e-07, 16.192949363184916, 2.289596588341491e-06, 3.882892613672314e-06, 16.192948755856] Unrelaxed Cell Vector: [16.200000286119998, 0.0, 16.200000286119998, 0.0, 0.0, 16.200000286119998] Relaxed Cell: [[ 1.61929490e+01 0.00000000e+00 0.00000000e+00] [-7.83281328e-07 1.61929494e+01 0.00000000e+00] [ 2.28959659e-06 3.88289261e-06 1.61929488e+01]] Unrelaxed Cell: [[16.20000029 0. 0. ] [ 0. 16.20000029 0. ] [ 0. 0. 16.20000029]] Supercell Size: 5 Unrelaxed Cell: [[20.25000036 0. 0. ] [ 0. 20.25000036 0. ] [ 0. 0. 20.25000036]] Unrelaxed Cell Vector: [20.25000035765, 0.0, 20.25000035765, 0.0, 0.0, 20.25000035765] Unrelaxed Cell Energy: -1679.99999854 Energy of Unrelaxed Cell With Vacancy: -1679.99999854 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:34:29 -1675.893223 0.3618 FIRE: 1 19:34:29 -1675.909555 0.3476 FIRE: 2 19:34:29 -1675.939564 0.3196 FIRE: 3 19:34:29 -1675.978388 0.2787 FIRE: 4 19:34:29 -1676.019766 0.2261 FIRE: 5 19:34:29 -1676.057096 0.1633 FIRE: 6 19:34:29 -1676.084611 0.0927 FIRE: 7 19:34:29 -1676.098704 0.0622 FIRE: 8 19:34:29 -1676.099317 0.0577 FIRE: 9 19:34:29 -1676.099688 0.0571 FIRE: 10 19:34:29 -1676.100408 0.0557 FIRE: 11 19:34:29 -1676.101434 0.0538 FIRE: 12 19:34:29 -1676.102706 0.0512 FIRE: 13 19:34:29 -1676.104150 0.0480 FIRE: 14 19:34:29 -1676.105684 0.0443 FIRE: 15 19:34:29 -1676.107220 0.0401 FIRE: 16 19:34:29 -1676.108820 0.0350 FIRE: 17 19:34:29 -1676.110354 0.0289 FIRE: 18 19:34:29 -1676.111645 0.0216 FIRE: 19 19:34:29 -1676.112512 0.0135 FIRE: 20 19:34:29 -1676.112864 0.0185 FIRE: 21 19:34:29 -1676.112800 0.0268 FIRE: 22 19:34:29 -1676.112836 0.0265 FIRE: 23 19:34:29 -1676.112907 0.0258 FIRE: 24 19:34:29 -1676.113008 0.0249 FIRE: 25 19:34:29 -1676.113135 0.0236 FIRE: 26 19:34:29 -1676.113282 0.0221 FIRE: 27 19:34:29 -1676.113443 0.0203 FIRE: 28 19:34:29 -1676.113608 0.0182 FIRE: 29 19:34:29 -1676.113789 0.0158 FIRE: 30 19:34:29 -1676.113975 0.0128 FIRE: 31 19:34:29 -1676.114151 0.0093 FIRE: 32 19:34:29 -1676.114297 0.0053 FIRE: 33 19:34:29 -1676.114398 0.0053 FIRE: 34 19:34:29 -1676.114448 0.0062 FIRE: 35 19:34:29 -1676.114462 0.0068 FIRE: 36 19:34:29 -1676.114467 0.0067 FIRE: 37 19:34:29 -1676.114476 0.0065 FIRE: 38 19:34:29 -1676.114490 0.0063 FIRE: 39 19:34:29 -1676.114508 0.0060 FIRE: 40 19:34:29 -1676.114529 0.0057 FIRE: 41 19:34:29 -1676.114551 0.0053 FIRE: 42 19:34:29 -1676.114575 0.0049 FIRE: 43 19:34:29 -1676.114602 0.0045 FIRE: 44 19:34:29 -1676.114630 0.0039 FIRE: 45 19:34:29 -1676.114659 0.0032 FIRE: 46 19:34:29 -1676.114685 0.0024 FIRE: 47 19:34:29 -1676.114707 0.0019 FIRE: 48 19:34:29 -1676.114725 0.0020 FIRE: 49 19:34:29 -1676.114738 0.0030 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524330 Iterations: 500 Function evaluations: 856 Current VFE: 0.524330073311 Energy of Supercell: -1679.99999854 Unrelaxed Cell Volume: 8303.76606498 Current Relaxed Cell Volume: 8298.21749164 Current Relaxation Volume: 5.54857333632 Current Cell: [[ 2.02454886e+01 0.00000000e+00 0.00000000e+00] [-1.28610358e-06 2.02454887e+01 0.00000000e+00] [ 2.43781136e-06 8.44010886e-07 2.02454897e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:34:47 -1676.115668 0.0035 FIRE: 1 19:34:47 -1676.115672 0.0033 FIRE: 2 19:34:47 -1676.115679 0.0029 FIRE: 3 19:34:47 -1676.115689 0.0024 FIRE: 4 19:34:47 -1676.115698 0.0018 FIRE: 5 19:34:47 -1676.115706 0.0011 FIRE: 6 19:34:47 -1676.115713 0.0006 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524286 Iterations: 130 Function evaluations: 310 Current VFE: 0.524285876226 Energy of Supercell: -1679.99999854 Unrelaxed Cell Volume: 8303.76606498 Current Relaxed Cell Volume: 8298.22271265 Current Relaxation Volume: 5.54335232636 Current Cell: [[ 2.02454932e+01 0.00000000e+00 0.00000000e+00] [-1.32166389e-06 2.02454929e+01 0.00000000e+00] [ 2.41653125e-06 8.46794589e-07 2.02454936e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 19:34:54 -1676.115713 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524286 Iterations: 109 Function evaluations: 279 Step Time Energy fmax FIRE: 0 19:35:01 -1676.115713 0.0006 FIRE: 1 19:35:01 -1676.115713 0.0006 FIRE: 2 19:35:01 -1676.115715 0.0006 FIRE: 3 19:35:01 -1676.115716 0.0006 FIRE: 4 19:35:01 -1676.115719 0.0006 FIRE: 5 19:35:01 -1676.115721 0.0005 FIRE: 6 19:35:01 -1676.115724 0.0005 FIRE: 7 19:35:01 -1676.115727 0.0005 FIRE: 8 19:35:01 -1676.115731 0.0004 FIRE: 9 19:35:01 -1676.115734 0.0003 FIRE: 10 19:35:01 -1676.115737 0.0003 FIRE: 11 19:35:01 -1676.115740 0.0002 FIRE: 12 19:35:01 -1676.115742 0.0001 FIRE: 13 19:35:01 -1676.115742 0.0001 FIRE: 14 19:35:01 -1676.115742 0.0001 FIRE: 15 19:35:01 -1676.115742 0.0001 FIRE: 16 19:35:01 -1676.115742 0.0001 FIRE: 17 19:35:01 -1676.115742 0.0001 FIRE: 18 19:35:01 -1676.115742 0.0001 FIRE: 19 19:35:01 -1676.115742 0.0001 Optimization terminated successfully. Current function value: 0.524256 Iterations: 185 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.524256291733 Vacancy Formation Energy (unrelaxed): 0.74677514448 Unrelaxed Cell Volume: 8303.76606498 Relaxed Cell Volume: 8298.22271265 Relaxation Volume: 5.54335232636 Relaxed Cell Vector: [20.245493393407166, -1.3059477685748107e-06, 20.245494027051116, 2.4432044119434488e-06, 8.757707166830607e-07, 20.24549413973844] Unrelaxed Cell Vector: [20.25000035765, 0.0, 20.25000035765, 0.0, 0.0, 20.25000035765] Relaxed Cell: [[ 2.02454934e+01 0.00000000e+00 0.00000000e+00] [-1.30594777e-06 2.02454940e+01 0.00000000e+00] [ 2.44320441e-06 8.75770717e-07 2.02454941e+01]] Unrelaxed Cell: [[20.25000036 0. 0. ] [ 0. 20.25000036 0. ] [ 0. 0. 20.25000036]] Supercell Size: 6 Unrelaxed Cell: [[24.30000043 0. 0. ] [ 0. 24.30000043 0. ] [ 0. 0. 24.30000043]] Unrelaxed Cell Vector: [24.300000429179995, 0.0, 24.300000429179995, 0.0, 0.0, 24.300000429179995] Unrelaxed Cell Energy: -2903.03999747 Energy of Unrelaxed Cell With Vacancy: -2903.03999747 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:35:13 -2898.933222 0.3618 FIRE: 1 19:35:13 -2898.949553 0.3476 FIRE: 2 19:35:13 -2898.979563 0.3196 FIRE: 3 19:35:13 -2899.018387 0.2787 FIRE: 4 19:35:13 -2899.059765 0.2261 FIRE: 5 19:35:13 -2899.097095 0.1633 FIRE: 6 19:35:13 -2899.124610 0.0927 FIRE: 7 19:35:13 -2899.138704 0.0622 FIRE: 8 19:35:13 -2899.139317 0.0577 FIRE: 9 19:35:13 -2899.139688 0.0571 FIRE: 10 19:35:13 -2899.140408 0.0557 FIRE: 11 19:35:13 -2899.141434 0.0538 FIRE: 12 19:35:13 -2899.142707 0.0512 FIRE: 13 19:35:13 -2899.144152 0.0480 FIRE: 14 19:35:13 -2899.145686 0.0443 FIRE: 15 19:35:13 -2899.147223 0.0401 FIRE: 16 19:35:13 -2899.148824 0.0350 FIRE: 17 19:35:13 -2899.150360 0.0289 FIRE: 18 19:35:13 -2899.151653 0.0216 FIRE: 19 19:35:13 -2899.152526 0.0135 FIRE: 20 19:35:13 -2899.152885 0.0185 FIRE: 21 19:35:13 -2899.152833 0.0268 FIRE: 22 19:35:13 -2899.152870 0.0265 FIRE: 23 19:35:13 -2899.152941 0.0258 FIRE: 24 19:35:13 -2899.153044 0.0249 FIRE: 25 19:35:13 -2899.153173 0.0236 FIRE: 26 19:35:13 -2899.153322 0.0221 FIRE: 27 19:35:13 -2899.153485 0.0203 FIRE: 28 19:35:13 -2899.153654 0.0183 FIRE: 29 19:35:13 -2899.153838 0.0158 FIRE: 30 19:35:13 -2899.154029 0.0128 FIRE: 31 19:35:13 -2899.154211 0.0093 FIRE: 32 19:35:13 -2899.154367 0.0053 FIRE: 33 19:35:13 -2899.154479 0.0054 FIRE: 34 19:35:13 -2899.154543 0.0063 FIRE: 35 19:35:13 -2899.154575 0.0067 FIRE: 36 19:35:13 -2899.154604 0.0095 FIRE: 37 19:35:13 -2899.154660 0.0109 FIRE: 38 19:35:13 -2899.154757 0.0108 FIRE: 39 19:35:13 -2899.154878 0.0088 FIRE: 40 19:35:13 -2899.154969 0.0051 FIRE: 41 19:35:13 -2899.154966 0.0042 FIRE: 42 19:35:13 -2899.154970 0.0041 FIRE: 43 19:35:13 -2899.154978 0.0039 FIRE: 44 19:35:13 -2899.154988 0.0036 FIRE: 45 19:35:13 -2899.155000 0.0032 FIRE: 46 19:35:14 -2899.155013 0.0028 FIRE: 47 19:35:14 -2899.155026 0.0024 FIRE: 48 19:35:14 -2899.155037 0.0019 FIRE: 49 19:35:14 -2899.155048 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524411 Iterations: 313 Function evaluations: 593 Current VFE: 0.524411499866 Energy of Supercell: -2903.03999747 Unrelaxed Cell Volume: 14348.9077603 Current Relaxed Cell Volume: 14343.3742724 Current Relaxation Volume: 5.53348787082 Current Cell: [[2.42968763e+01 0.00000000e+00 0.00000000e+00] [3.18276021e-05 2.42968773e+01 0.00000000e+00] [3.79475340e-05 3.19431859e-05 2.42968755e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:35:33 -2899.155586 0.0011 FIRE: 1 19:35:33 -2899.155587 0.0011 FIRE: 2 19:35:33 -2899.155589 0.0010 FIRE: 3 19:35:33 -2899.155592 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524406 Iterations: 211 Function evaluations: 431 Current VFE: 0.524405910479 Energy of Supercell: -2903.03999747 Unrelaxed Cell Volume: 14348.9077603 Current Relaxed Cell Volume: 14343.372589 Current Relaxation Volume: 5.5351713232 Current Cell: [[ 2.42968753e+01 0.00000000e+00 0.00000000e+00] [ 4.16269790e-07 2.42968763e+01 0.00000000e+00] [-2.38199699e-06 1.09185604e-06 2.42968746e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 19:35:48 -2899.155592 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524406 Iterations: 123 Function evaluations: 298 Step Time Energy fmax FIRE: 0 19:35:56 -2899.155592 0.0010 FIRE: 1 19:35:56 -2899.155592 0.0009 FIRE: 2 19:35:56 -2899.155594 0.0009 FIRE: 3 19:35:56 -2899.155595 0.0008 FIRE: 4 19:35:56 -2899.155598 0.0008 FIRE: 5 19:35:56 -2899.155600 0.0008 FIRE: 6 19:35:56 -2899.155602 0.0007 FIRE: 7 19:35:56 -2899.155605 0.0007 FIRE: 8 19:35:56 -2899.155607 0.0006 FIRE: 9 19:35:57 -2899.155609 0.0004 FIRE: 10 19:35:57 -2899.155610 0.0002 FIRE: 11 19:35:57 -2899.155611 0.0001 FIRE: 12 19:35:57 -2899.155611 0.0003 FIRE: 13 19:35:57 -2899.155611 0.0003 FIRE: 14 19:35:57 -2899.155611 0.0003 FIRE: 15 19:35:57 -2899.155611 0.0003 FIRE: 16 19:35:57 -2899.155611 0.0003 FIRE: 17 19:35:57 -2899.155611 0.0003 FIRE: 18 19:35:57 -2899.155611 0.0002 FIRE: 19 19:35:57 -2899.155611 0.0002 Optimization terminated successfully. Current function value: 0.524386 Iterations: 180 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.524386192149 Vacancy Formation Energy (unrelaxed): 0.746775144471 Unrelaxed Cell Volume: 14348.9077603 Relaxed Cell Volume: 14343.372589 Relaxation Volume: 5.5351713232 Relaxed Cell Vector: [24.29687194469908, 4.1336848110036763e-07, 24.296872378599808, -2.4510811589716643e-06, 1.1155522734176448e-06, 24.29687312671841] Unrelaxed Cell Vector: [24.300000429179995, 0.0, 24.300000429179995, 0.0, 0.0, 24.300000429179995] Relaxed Cell: [[ 2.42968719e+01 0.00000000e+00 0.00000000e+00] [ 4.13368481e-07 2.42968724e+01 0.00000000e+00] [-2.45108116e-06 1.11555227e-06 2.42968731e+01]] Unrelaxed Cell: [[24.30000043 0. 0. ] [ 0. 24.30000043 0. ] [ 0. 0. 24.30000043]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7467751444770556, 0.7467751444798978, 0.7467751444710302] Formation Energy By Size: [0.5240681188317922, 0.5242562917326268, 0.5243861921485404] Relaxation Volume By Size: [5.543429420577922, 5.543352326356398, 5.535171323203031] [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: [0.74677514 0.74677514] Fitting Results: (array([ 7.46775144e-01, -3.72765692e-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: [0.52406812 0.52425629] Fitting Results: (array([ 0.52445372, -0.02467841]), 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: [5.54342942 5.54335233] Fitting Results: (array([5.54327144, 0.01011072]), 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: [0.74677514 0.74677514] Fitting Results: (array([7.46775144e-01, 2.63099013e-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: [0.52425629 0.52438619] Fitting Results: (array([ 0.52456463, -0.03854188]), 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: [5.54335233 5.53517132] Fitting Results: (array([5.52393368, 2.42733061]), 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: [0.74677514 0.74677514 0.74677514] Fitting Results: (array([7.46775144e-01, 3.91113828e-10]), array([3.12973936e-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: [0.52406812 0.52425629 0.52438619] Fitting Results: (array([ 0.5245025 , -0.02820386]), array([6.66677702e-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: [5.54342942 5.54335233 5.53517132] Fitting Results: (array([5.53476648, 0.62480475]), array([2.02676993e-05]), 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: [0.74677514 0.74677514 0.74677514] Fitting Results: (array([ 7.46775144e-01, 1.56586080e-08, -5.30033764e-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: [0.52406812 0.52425629 0.52438619] Fitting Results: (array([ 0.52465423, -0.09866857, 0.2446287 ]), 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: [5.54342942 5.54335233 5.53517132] Fitting Results: (array([ 5.5083098 , 12.91095733, -42.65320562]), 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: [0.74677514 0.74677514 0.74677514] Fitting Results: (array([ 7.46775144e-01, 8.44937988e-09, -1.02455855e-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: [0.52406812 0.52425629 0.52438619] Fitting Results: (array([ 0.52462814, -0.06539552, 0.4728688 ]), 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: [5.54342942 5.54335233 5.53517132] Fitting Results: (array([ 5.51285996, 7.10950255, -82.44891037]), 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: [0.74677514 0.74677514 0.74677514] Fitting Results: (array([ 7.46775144e-01, 6.08127399e-09, -2.73185822e-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: [0.52406812 0.52425629 0.52438619] Fitting Results: (array([ 0.52461132, -0.0544659 , 1.26084597]), 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: [5.54342942 5.54335233 5.53517132] Fitting Results: (array([ 5.51579147, 5.2038257 , -219.83978774]), 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([0.7467751444828794, 0.7467751444588497]) list([0.7467751444723109]) list([0.7467751444394348]) list([0.7467751444450891]) list([0.7467751444487315])] Formation Energy Fits By Size: [list([0.5244537190384202, 0.5245646267857845]) list([0.5245024974873593]) list([0.5246542343697479]) list([0.5246281378576698]) list([0.5246113247846745])] Relaxation Volume Fits By Size: [list([5.54327144061578, 5.523933681508846]) list([5.534766481155234]) list([5.50830979666748]) list([5.512859957283752]) list([5.515791467148027])] [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" 0.7467751444588497 "source-unit" "eV" "source-std-uncert-value" 1.971833080461739e-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" 4.0500000715299995 "source-unit" "angstrom" } "host-b" { "source-value" 4.0500000715299995 "source-unit" "angstrom" } "host-c" { "source-value" 4.0500000715299995 "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" 3.3599999970724235 "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" 4.0500000715299995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0500000715299995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0500000715299995 "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" 0.5245646267857845 "source-unit" "eV" "source-std-uncert-value" 9.175146687368114e-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" 4.0500000715299995 "source-unit" "angstrom" } "host-b" { "source-value" 4.0500000715299995 "source-unit" "angstrom" } "host-c" { "source-value" 4.0500000715299995 "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" 3.3599999970724235 "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" 4.0500000715299995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0500000715299995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0500000715299995 "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" 5.523933681508846 "source-unit" "angstrom^3" "source-std-uncert-value" 0.01645952805205788 } "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" 4.0500000715299995 "source-unit" "angstrom" } "host-b" { "source-value" 4.0500000715299995 "source-unit" "angstrom" } "host-c" { "source-value" 4.0500000715299995 "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" ] } } ]