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: Nb bcc Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000 [3.284958705306054] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.42479353 0. 0. ] [ 0. 16.42479353 0. ] [ 0. 0. 16.42479353]] Unrelaxed Cell Vector: [16.42479352653027, 0.0, 16.42479352653027, 0.0, 0.0, 16.42479352653027] Unrelaxed Cell Energy: -1874.176785766338 Energy of Unrelaxed Cell With Vacancy: -1874.176785766338 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:07 -1863.911346* 0.2394 FIRE: 1 18:14:07 -1863.924747* 0.2249 FIRE: 2 18:14:07 -1863.948427* 0.2091 FIRE: 3 18:14:07 -1863.977099* 0.1886 FIRE: 4 18:14:07 -1864.004925* 0.1621 FIRE: 5 18:14:07 -1864.027311* 0.1300 FIRE: 6 18:14:07 -1864.042214* 0.0933 FIRE: 7 18:14:07 -1864.050182* 0.0527 FIRE: 8 18:14:07 -1864.052663* 0.0644 FIRE: 9 18:14:07 -1864.053066* 0.0628 FIRE: 10 18:14:07 -1864.053826* 0.0595 FIRE: 11 18:14:07 -1864.054859* 0.0547 FIRE: 12 18:14:07 -1864.056052* 0.0485 FIRE: 13 18:14:07 -1864.057276* 0.0411 FIRE: 14 18:14:07 -1864.058400* 0.0327 FIRE: 15 18:14:07 -1864.059313* 0.0236 FIRE: 16 18:14:07 -1864.059983* 0.0132 FIRE: 17 18:14:07 -1864.060275* 0.0123 FIRE: 18 18:14:07 -1864.060174* 0.0132 FIRE: 19 18:14:08 -1864.060188* 0.0131 FIRE: 20 18:14:08 -1864.060216* 0.0128 FIRE: 21 18:14:08 -1864.060256* 0.0123 FIRE: 22 18:14:08 -1864.060305* 0.0117 FIRE: 23 18:14:08 -1864.060362* 0.0110 FIRE: 24 18:14:08 -1864.060424* 0.0101 FIRE: 25 18:14:08 -1864.060486* 0.0092 FIRE: 26 18:14:08 -1864.060552* 0.0080 FIRE: 27 18:14:08 -1864.060618* 0.0066 FIRE: 28 18:14:08 -1864.060675* 0.0049 FIRE: 29 18:14:08 -1864.060714* 0.0030 FIRE: 30 18:14:08 -1864.060729* 0.0028 FIRE: 31 18:14:08 -1864.060729* 0.0027 FIRE: 32 18:14:08 -1864.060730* 0.0027 FIRE: 33 18:14:08 -1864.060731* 0.0027 FIRE: 34 18:14:08 -1864.060732* 0.0026 FIRE: 35 18:14:08 -1864.060734* 0.0025 FIRE: 36 18:14:08 -1864.060736* 0.0024 FIRE: 37 18:14:08 -1864.060737* 0.0023 FIRE: 38 18:14:08 -1864.060740* 0.0022 FIRE: 39 18:14:08 -1864.060743* 0.0021 FIRE: 40 18:14:08 -1864.060746* 0.0019 FIRE: 41 18:14:08 -1864.060749* 0.0017 FIRE: 42 18:14:08 -1864.060753* 0.0014 FIRE: 43 18:14:08 -1864.060757* 0.0013 FIRE: 44 18:14:08 -1864.060761* 0.0012 FIRE: 45 18:14:08 -1864.060765* 0.0010 FIRE: 46 18:14:08 -1864.060768* 0.0008 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.617836 Iterations: 200 Function evaluations: 420 Current VFE: 2.6178362375130746 Energy of Supercell: -1874.176785766338 Unrelaxed Cell Volume: 4430.979660100512 Current Relaxed Cell Volume: 4427.320550369042 Current Relaxation Volume: 3.6591097314694707 Current Cell: [[ 1.64202712e+01 0.00000000e+00 0.00000000e+00] [ 5.09848420e-05 1.64202723e+01 0.00000000e+00] [-8.89366067e-06 7.94125503e-05 1.64202698e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:13 -1864.062242* 0.0028 FIRE: 1 18:14:13 -1864.062245* 0.0027 FIRE: 2 18:14:14 -1864.062249* 0.0024 FIRE: 3 18:14:14 -1864.062254* 0.0020 FIRE: 4 18:14:14 -1864.062259* 0.0016 FIRE: 5 18:14:14 -1864.062264* 0.0012 FIRE: 6 18:14:14 -1864.062267* 0.0008 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.617811 Iterations: 224 Function evaluations: 456 Current VFE: 2.6178112109762424 Energy of Supercell: -1874.176785766338 Unrelaxed Cell Volume: 4430.979660100512 Current Relaxed Cell Volume: 4427.287363493604 Current Relaxation Volume: 3.692296606907803 Current Cell: [[ 1.64202298e+01 0.00000000e+00 0.00000000e+00] [ 5.75452906e-05 1.64202299e+01 0.00000000e+00] [-1.54443776e-05 7.13219968e-06 1.64202305e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:18 -1864.062267* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.617811 Iterations: 169 Function evaluations: 372 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:23 -1864.062267* 0.0008 FIRE: 1 18:14:23 -1864.062268* 0.0008 FIRE: 2 18:14:23 -1864.062268* 0.0007 FIRE: 3 18:14:23 -1864.062269* 0.0007 FIRE: 4 18:14:23 -1864.062270* 0.0006 FIRE: 5 18:14:23 -1864.062271* 0.0005 FIRE: 6 18:14:23 -1864.062271* 0.0004 FIRE: 7 18:14:23 -1864.062272* 0.0003 FIRE: 8 18:14:23 -1864.062272* 0.0002 FIRE: 9 18:14:23 -1864.062272* 0.0001 FIRE: 10 18:14:23 -1864.062272* 0.0001 FIRE: 11 18:14:23 -1864.062272* 0.0001 FIRE: 12 18:14:23 -1864.062272* 0.0001 FIRE: 13 18:14:23 -1864.062272* 0.0001 FIRE: 14 18:14:23 -1864.062272* 0.0001 FIRE: 15 18:14:23 -1864.062272* 0.0001 FIRE: 16 18:14:23 -1864.062272* 0.0001 FIRE: 17 18:14:23 -1864.062272* 0.0001 FIRE: 18 18:14:23 -1864.062272* 0.0000 FIRE: 19 18:14:23 -1864.062272* 0.0000 FIRE: 20 18:14:23 -1864.062272* 0.0000 Optimization terminated successfully. Current function value: 2.617807 Iterations: 261 Function evaluations: 542 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.617806685367441 Vacancy Formation Energy (unrelaxed): 2.7687330990570445 Unrelaxed Cell Volume: 4430.979660100512 Relaxed Cell Volume: 4427.287363493604 Relaxation Volume: 3.692296606907803 Relaxed Cell Vector: [16.42021263385444, 2.646979583205194e-06, 16.42021307101552, -2.277213286306007e-05, 8.565840925313338e-06, 16.420213257142564] Unrelaxed Cell Vector: [16.42479352653027, 0.0, 16.42479352653027, 0.0, 0.0, 16.42479352653027] Relaxed Cell: [[ 1.64202126e+01 0.00000000e+00 0.00000000e+00] [ 2.64697958e-06 1.64202131e+01 0.00000000e+00] [-2.27721329e-05 8.56584093e-06 1.64202133e+01]] Unrelaxed Cell: [[16.42479353 0. 0. ] [ 0. 16.42479353 0. ] [ 0. 0. 16.42479353]] Supercell Size: 6 Unrelaxed Cell: [[19.70975223 0. 0. ] [ 0. 19.70975223 0. ] [ 0. 0. 19.70975223]] Unrelaxed Cell Vector: [19.709752231836326, 0.0, 19.709752231836326, 0.0, 0.0, 19.709752231836326] Unrelaxed Cell Energy: -3238.577485804527 Energy of Unrelaxed Cell With Vacancy: -3238.577485804527 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:29 -3228.312046* 0.2394 FIRE: 1 18:14:29 -3228.325473* 0.2245 FIRE: 2 18:14:29 -3228.349179* 0.2086 FIRE: 3 18:14:29 -3228.377839* 0.1878 FIRE: 4 18:14:29 -3228.405586* 0.1609 FIRE: 5 18:14:29 -3228.427819* 0.1285 FIRE: 6 18:14:29 -3228.442504* 0.0917 FIRE: 7 18:14:29 -3228.450229* 0.0513 FIRE: 8 18:14:29 -3228.452532* 0.0646 FIRE: 9 18:14:29 -3228.452954* 0.0629 FIRE: 10 18:14:29 -3228.453752* 0.0595 FIRE: 11 18:14:29 -3228.454844* 0.0544 FIRE: 12 18:14:29 -3228.456116* 0.0480 FIRE: 13 18:14:29 -3228.457438* 0.0403 FIRE: 14 18:14:29 -3228.458681* 0.0317 FIRE: 15 18:14:29 -3228.459731* 0.0224 FIRE: 16 18:14:29 -3228.460566* 0.0117 FIRE: 17 18:14:29 -3228.461043* 0.0108 FIRE: 18 18:14:29 -3228.461110* 0.0124 FIRE: 19 18:14:29 -3228.461123* 0.0122 FIRE: 20 18:14:29 -3228.461150* 0.0120 FIRE: 21 18:14:29 -3228.461188* 0.0116 FIRE: 22 18:14:29 -3228.461236* 0.0111 FIRE: 23 18:14:29 -3228.461290* 0.0105 FIRE: 24 18:14:29 -3228.461350* 0.0098 FIRE: 25 18:14:29 -3228.461411* 0.0090 FIRE: 26 18:14:29 -3228.461477* 0.0080 FIRE: 27 18:14:29 -3228.461544* 0.0068 FIRE: 28 18:14:29 -3228.461606* 0.0054 FIRE: 29 18:14:29 -3228.461656* 0.0037 FIRE: 30 18:14:29 -3228.461687* 0.0030 FIRE: 31 18:14:29 -3228.461700* 0.0046 FIRE: 32 18:14:30 -3228.461701* 0.0046 FIRE: 33 18:14:30 -3228.461703* 0.0045 FIRE: 34 18:14:30 -3228.461706* 0.0044 FIRE: 35 18:14:30 -3228.461710* 0.0042 FIRE: 36 18:14:30 -3228.461715* 0.0040 FIRE: 37 18:14:30 -3228.461720* 0.0038 FIRE: 38 18:14:30 -3228.461725* 0.0036 FIRE: 39 18:14:30 -3228.461732* 0.0033 FIRE: 40 18:14:30 -3228.461739* 0.0029 FIRE: 41 18:14:30 -3228.461747* 0.0025 FIRE: 42 18:14:30 -3228.461755* 0.0020 FIRE: 43 18:14:30 -3228.461763* 0.0018 FIRE: 44 18:14:30 -3228.461771* 0.0016 FIRE: 45 18:14:30 -3228.461778* 0.0015 FIRE: 46 18:14:30 -3228.461785* 0.0015 FIRE: 47 18:14:30 -3228.461791* 0.0014 FIRE: 48 18:14:30 -3228.461798* 0.0013 FIRE: 49 18:14:30 -3228.461804* 0.0012 FIRE: 50 18:14:30 -3228.461807* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.618102 Iterations: 176 Function evaluations: 394 Current VFE: 2.6181016198802354 Energy of Supercell: -3238.577485804527 Unrelaxed Cell Volume: 7656.73285265369 Current Relaxed Cell Volume: 7653.060688557687 Current Relaxation Volume: 3.6721640960031436 Current Cell: [[ 1.97065995e+01 0.00000000e+00 0.00000000e+00] [-1.09014860e-05 1.97066018e+01 0.00000000e+00] [ 2.20068061e-05 1.08765890e-04 1.97066010e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:36 -3228.462677* 0.0012 FIRE: 1 18:14:36 -3228.462678* 0.0011 FIRE: 2 18:14:36 -3228.462678* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.618100 Iterations: 254 Function evaluations: 483 Current VFE: 2.6181002311905104 Energy of Supercell: -3238.577485804527 Unrelaxed Cell Volume: 7656.73285265369 Current Relaxed Cell Volume: 7653.058285013659 Current Relaxation Volume: 3.674567640031455 Current Cell: [[ 1.97065979e+01 0.00000000e+00 0.00000000e+00] [-1.97438882e-05 1.97066002e+01 0.00000000e+00] [ 5.32275408e-06 1.04935734e-06 1.97065981e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:43 -3228.462678* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.618100 Iterations: 152 Function evaluations: 340 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:48 -3228.462678* 0.0010 FIRE: 1 18:14:48 -3228.462679* 0.0009 FIRE: 2 18:14:48 -3228.462679* 0.0008 FIRE: 3 18:14:48 -3228.462680* 0.0006 FIRE: 4 18:14:48 -3228.462681* 0.0005 FIRE: 5 18:14:48 -3228.462681* 0.0004 FIRE: 6 18:14:48 -3228.462681* 0.0003 FIRE: 7 18:14:48 -3228.462682* 0.0003 FIRE: 8 18:14:48 -3228.462682* 0.0003 FIRE: 9 18:14:48 -3228.462682* 0.0003 FIRE: 10 18:14:48 -3228.462682* 0.0002 FIRE: 11 18:14:48 -3228.462682* 0.0002 FIRE: 12 18:14:48 -3228.462682* 0.0002 FIRE: 13 18:14:48 -3228.462682* 0.0002 FIRE: 14 18:14:48 -3228.462682* 0.0001 FIRE: 15 18:14:48 -3228.462682* 0.0001 FIRE: 16 18:14:48 -3228.462682* 0.0001 FIRE: 17 18:14:48 -3228.462682* 0.0001 FIRE: 18 18:14:48 -3228.462682* 0.0001 FIRE: 19 18:14:48 -3228.462682* 0.0001 FIRE: 20 18:14:48 -3228.462682* 0.0001 Optimization terminated successfully. Current function value: 2.618097 Iterations: 203 Function evaluations: 462 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.618096610937755 Vacancy Formation Energy (unrelaxed): 2.768733099057954 Unrelaxed Cell Volume: 7656.73285265369 Relaxed Cell Volume: 7653.058285013659 Relaxation Volume: 3.674567640031455 Relaxed Cell Vector: [19.70658728950533, -1.9328646075791484e-05, 19.706586494803474, 5.424517172624648e-06, 1.0765427976915464e-06, 19.70658670954218] Unrelaxed Cell Vector: [19.709752231836326, 0.0, 19.709752231836326, 0.0, 0.0, 19.709752231836326] Relaxed Cell: [[ 1.97065873e+01 0.00000000e+00 0.00000000e+00] [-1.93286461e-05 1.97065865e+01 0.00000000e+00] [ 5.42451717e-06 1.07654280e-06 1.97065867e+01]] Unrelaxed Cell: [[19.70975223 0. 0. ] [ 0. 19.70975223 0. ] [ 0. 0. 19.70975223]] Supercell Size: 7 Unrelaxed Cell: [[22.99471094 0. 0. ] [ 0. 22.99471094 0. ] [ 0. 0. 22.99471094]] Unrelaxed Cell Vector: [22.99471093714238, 0.0, 22.99471093714238, 0.0, 0.0, 22.99471093714238] Unrelaxed Cell Energy: -5142.741100142102 Energy of Unrelaxed Cell With Vacancy: -5142.741100142102 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:14:56 -5132.475660* 0.2394 FIRE: 1 18:14:56 -5132.489087* 0.2245 FIRE: 2 18:14:56 -5132.512789* 0.2086 FIRE: 3 18:14:56 -5132.541436* 0.1878 FIRE: 4 18:14:56 -5132.569151* 0.1609 FIRE: 5 18:14:56 -5132.591328* 0.1285 FIRE: 6 18:14:56 -5132.605941* 0.0917 FIRE: 7 18:14:56 -5132.613605* 0.0513 FIRE: 8 18:14:56 -5132.615904* 0.0649 FIRE: 9 18:14:56 -5132.616332* 0.0631 FIRE: 10 18:14:56 -5132.617143* 0.0597 FIRE: 11 18:14:56 -5132.618252* 0.0546 FIRE: 12 18:14:56 -5132.619545* 0.0481 FIRE: 13 18:14:56 -5132.620890* 0.0404 FIRE: 14 18:14:56 -5132.622156* 0.0317 FIRE: 15 18:14:56 -5132.623228* 0.0223 FIRE: 16 18:14:56 -5132.624087* 0.0116 FIRE: 17 18:14:57 -5132.624592* 0.0106 FIRE: 18 18:14:57 -5132.624690* 0.0120 FIRE: 19 18:14:57 -5132.624705* 0.0119 FIRE: 20 18:14:57 -5132.624734* 0.0117 FIRE: 21 18:14:57 -5132.624775* 0.0113 FIRE: 22 18:14:57 -5132.624827* 0.0108 FIRE: 23 18:14:57 -5132.624887* 0.0102 FIRE: 24 18:14:57 -5132.624952* 0.0095 FIRE: 25 18:14:57 -5132.625020* 0.0087 FIRE: 26 18:14:57 -5132.625095* 0.0077 FIRE: 27 18:14:57 -5132.625172* 0.0066 FIRE: 28 18:14:57 -5132.625247* 0.0052 FIRE: 29 18:14:57 -5132.625312* 0.0037 FIRE: 30 18:14:57 -5132.625362* 0.0032 FIRE: 31 18:14:57 -5132.625396* 0.0044 FIRE: 32 18:14:57 -5132.625419* 0.0060 FIRE: 33 18:14:57 -5132.625442* 0.0069 FIRE: 34 18:14:57 -5132.625474* 0.0070 FIRE: 35 18:14:57 -5132.625518* 0.0061 FIRE: 36 18:14:57 -5132.625561* 0.0042 FIRE: 37 18:14:57 -5132.625580* 0.0022 FIRE: 38 18:14:57 -5132.625581* 0.0021 FIRE: 39 18:14:57 -5132.625583* 0.0020 FIRE: 40 18:14:57 -5132.625586* 0.0019 FIRE: 41 18:14:57 -5132.625590* 0.0017 FIRE: 42 18:14:57 -5132.625593* 0.0014 FIRE: 43 18:14:57 -5132.625597* 0.0012 FIRE: 44 18:14:57 -5132.625601* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.618242 Iterations: 325 Function evaluations: 618 Current VFE: 2.618241619982655 Energy of Supercell: -5142.741100142102 Unrelaxed Cell Volume: 12158.608187315838 Current Relaxed Cell Volume: 12154.937800126758 Current Relaxation Volume: 3.6703871890804294 Current Cell: [[2.29923971e+01 0.00000000e+00 0.00000000e+00] [2.17931228e-05 2.29923990e+01 0.00000000e+00] [8.10098276e-06 2.39362528e-06 2.29923945e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:08 -5132.626151* 0.0011 FIRE: 1 18:15:08 -5132.626152* 0.0010 FIRE: 2 18:15:08 -5132.626154* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.618239 Iterations: 159 Function evaluations: 354 Current VFE: 2.6182387951403143 Energy of Supercell: -5142.741100142102 Unrelaxed Cell Volume: 12158.608187315838 Current Relaxed Cell Volume: 12154.936799649911 Current Relaxation Volume: 3.6713876659268863 Current Cell: [[2.29923957e+01 0.00000000e+00 0.00000000e+00] [1.20242178e-06 2.29923964e+01 0.00000000e+00] [1.13675032e-05 2.17083376e-06 2.29923966e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:15 -5132.626154* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.618239 Iterations: 128 Function evaluations: 302 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:15:21 -5132.626154* 0.0009 FIRE: 1 18:15:21 -5132.626155* 0.0008 FIRE: 2 18:15:21 -5132.626156* 0.0007 FIRE: 3 18:15:21 -5132.626158* 0.0006 FIRE: 4 18:15:21 -5132.626160* 0.0005 FIRE: 5 18:15:21 -5132.626161* 0.0003 FIRE: 6 18:15:21 -5132.626162* 0.0002 FIRE: 7 18:15:21 -5132.626163* 0.0003 FIRE: 8 18:15:21 -5132.626163* 0.0004 FIRE: 9 18:15:21 -5132.626163* 0.0003 FIRE: 10 18:15:21 -5132.626163* 0.0003 FIRE: 11 18:15:21 -5132.626163* 0.0003 FIRE: 12 18:15:21 -5132.626163* 0.0003 FIRE: 13 18:15:21 -5132.626163* 0.0002 FIRE: 14 18:15:21 -5132.626163* 0.0002 FIRE: 15 18:15:21 -5132.626163* 0.0002 FIRE: 16 18:15:21 -5132.626163* 0.0001 FIRE: 17 18:15:21 -5132.626163* 0.0001 FIRE: 18 18:15:21 -5132.626163* 0.0001 FIRE: 19 18:15:21 -5132.626163* 0.0001 FIRE: 20 18:15:21 -5132.626163* 0.0001 Optimization terminated successfully. Current function value: 2.618230 Iterations: 195 Function evaluations: 447 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.6182298310586702 Vacancy Formation Energy (unrelaxed): 2.7687330990484043 Unrelaxed Cell Volume: 12158.608187315838 Relaxed Cell Volume: 12154.936799649911 Relaxation Volume: 3.6713876659268863 Relaxed Cell Vector: [22.99239395768756, 1.2117109322967788e-06, 22.992395605457148, 1.1149855431712337e-05, 2.2395292975798967e-06, 22.992395239318878] Unrelaxed Cell Vector: [22.99471093714238, 0.0, 22.99471093714238, 0.0, 0.0, 22.99471093714238] Relaxed Cell: [[2.29923940e+01 0.00000000e+00 0.00000000e+00] [1.21171093e-06 2.29923956e+01 0.00000000e+00] [1.11498554e-05 2.23952930e-06 2.29923952e+01]] Unrelaxed Cell: [[22.99471094 0. 0. ] [ 0. 22.99471094 0. ] [ 0. 0. 22.99471094]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.7687330990570445, 2.768733099057954, 2.7687330990484043] Formation Energy By Size: [2.617806685367441, 2.618096610937755, 2.6182298310586702] Relaxation Volume By Size: [3.692296606907803, 3.674567640031455, 3.6713876659268863] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.7687331 2.7687331] Fitting Results: (array([ 2.7687331e+00, -2.6982125e-10]), 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: [2.61780669 2.61809661] Fitting Results: (array([ 2.61849486, -0.08602187]), 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: [3.69229661 3.67456764] Fitting Results: (array([3.65021466, 5.26024292]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.7687331 2.7687331] Fitting Results: (array([2.76873310e+00, 5.57077726e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.61809661 2.61822983] Fitting Results: (array([ 2.61845641, -0.07771663]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.67456764 3.67138767] Fitting Results: (array([3.66597921, 1.85510174]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.7687331 2.7687331 2.7687331] Fitting Results: (array([2.76873310e+00, 1.42549853e-09]), array([2.83621049e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.61780669 2.61809661 2.61822983] Fitting Results: (array([ 2.61847762, -0.08361116]), array([5.73430944e-11]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.69229661 3.67456764 3.67138767] Fitting Results: (array([3.65728187, 4.27185305]), array([9.63933307e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.7687331 2.7687331 2.7687331] Fitting Results: (array([ 2.76873310e+00, 3.68974466e-08, -1.51217407e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.61780669 2.61809661 2.61822983] Fitting Results: (array([ 2.6184161 , -0.03317333, -0.21501716]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.69229661 3.67456764 3.67138767] Fitting Results: (array([ 3.68250655, -16.40761219, 88.15684715]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.7687331 2.7687331 2.7687331] Fitting Results: (array([ 2.76873310e+00, 1.98612760e-08, -3.54492372e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.61780669 2.61809661 2.61822983] Fitting Results: (array([ 2.61842716, -0.05739719, -0.50405535]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [3.69229661 3.67456764 3.67138767] Fitting Results: (array([ 3.6779715 , -6.47585154, 206.6622524 ]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.7687331 2.7687331 2.7687331] Fitting Results: (array([ 2.76873310e+00, 1.42384777e-08, -1.14875787e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.61780669 2.61809661 2.61822983] Fitting Results: (array([ 2.61843436, -0.06539229, -1.63342738]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [3.69229661 3.67456764 3.67138767] Fitting Results: (array([ 3.67501851, -3.19786801, 669.70379772]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[2.7687330990592036, 2.7687330990321626], [2.7687330990470818], [2.768733099003812], [2.768733099011591], [2.7687330990166577]] Formation Energy Fits By Size: [[2.618494860347527, 2.6184564101619587], [2.6184776232227027], [2.618416099483541], [2.6184271606059593], [2.6184343630372076]] Relaxation Volume Fits By Size: [[3.6502146635529553, 3.665979206032502], [3.657281869666959], [3.682506548954605], [3.677971498430067], [3.675018507912976]] [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" 2.7687330990321626 "source-unit" "eV" "source-std-uncert-value" 8.964081644125411e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "host-b" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "host-c" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.496707143066264 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Nb" ] } } { "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" 2.6184564101619587 "source-unit" "eV" "source-std-uncert-value" 4.1295345430626537e-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" [ "bcc" ] } "host-a" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "host-b" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "host-c" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" 7.496707143066264 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Nb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.665979206032502 "source-unit" "angstrom^3" "source-std-uncert-value" 0.016653851670892644 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "host-b" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "host-c" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Nb" ] } } ]