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: Ni fcc EAM_CubicNaturalSpline_AngeloMoodyBaskes_1995_Ni__MO_800536961967_003 [3.5199999883770943] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.07999995 0. 0. ] [ 0. 14.07999995 0. ] [ 0. 0. 14.07999995]] Unrelaxed Cell Vector: [14.079999953508377, 0.0, 14.079999953508377, 0.0, 0.0, 14.079999953508377] Unrelaxed Cell Energy: -1139.2000000000949 Energy of Unrelaxed Cell With Vacancy: -1139.2000000000949 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:14 -1133.058497* 0.3968 FIRE: 1 13:58:14 -1133.077879* 0.3505 FIRE: 2 13:58:14 -1133.107459* 0.2638 FIRE: 3 13:58:14 -1133.133804* 0.1475 FIRE: 4 13:58:14 -1133.146588* 0.0758 FIRE: 5 13:58:14 -1133.145365* 0.0948 FIRE: 6 13:58:14 -1133.146137* 0.0907 FIRE: 7 13:58:14 -1133.147564* 0.0827 FIRE: 8 13:58:14 -1133.149430* 0.0711 FIRE: 9 13:58:14 -1133.151457* 0.0563 FIRE: 10 13:58:14 -1133.153349* 0.0393 FIRE: 11 13:58:14 -1133.154849* 0.0279 FIRE: 12 13:58:14 -1133.155787* 0.0161 FIRE: 13 13:58:14 -1133.156149* 0.0199 FIRE: 14 13:58:14 -1133.156163* 0.0197 FIRE: 15 13:58:14 -1133.156191* 0.0193 FIRE: 16 13:58:14 -1133.156232* 0.0188 FIRE: 17 13:58:14 -1133.156285* 0.0181 FIRE: 18 13:58:14 -1133.156347* 0.0173 FIRE: 19 13:58:14 -1133.156418* 0.0163 FIRE: 20 13:58:14 -1133.156495* 0.0152 FIRE: 21 13:58:14 -1133.156585* 0.0138 FIRE: 22 13:58:14 -1133.156687* 0.0122 FIRE: 23 13:58:14 -1133.156798* 0.0104 FIRE: 24 13:58:14 -1133.156917* 0.0082 FIRE: 25 13:58:14 -1133.157039* 0.0087 FIRE: 26 13:58:14 -1133.157161* 0.0090 FIRE: 27 13:58:14 -1133.157282* 0.0090 FIRE: 28 13:58:14 -1133.157400* 0.0085 FIRE: 29 13:58:14 -1133.157515* 0.0077 FIRE: 30 13:58:14 -1133.157620* 0.0059 FIRE: 31 13:58:14 -1133.157694* 0.0029 FIRE: 32 13:58:14 -1133.157710* 0.0022 FIRE: 33 13:58:14 -1133.157711* 0.0022 FIRE: 34 13:58:14 -1133.157712* 0.0021 FIRE: 35 13:58:14 -1133.157715* 0.0020 FIRE: 36 13:58:14 -1133.157717* 0.0019 FIRE: 37 13:58:14 -1133.157720* 0.0017 FIRE: 38 13:58:14 -1133.157724* 0.0016 FIRE: 39 13:58:14 -1133.157727* 0.0014 FIRE: 40 13:58:14 -1133.157731* 0.0012 FIRE: 41 13:58:14 -1133.157734* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591498 Iterations: 285 Function evaluations: 557 Current VFE: 1.5914980521893085 Energy of Supercell: -1139.2000000000949 Unrelaxed Cell Volume: 2791.309284349609 Current Relaxed Cell Volume: 2789.3561160681224 Current Relaxation Volume: 1.9531682814863416 Current Cell: [[1.40767172e+01 0.00000000e+00 0.00000000e+00] [6.09374651e-05 1.40767131e+01 0.00000000e+00] [1.17495880e-06 2.15266626e-05 1.40767150e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:17 -1133.158502* 0.0010 FIRE: 1 13:58:17 -1133.158503* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591497 Iterations: 212 Function evaluations: 425 Current VFE: 1.5914971678321308 Energy of Supercell: -1139.2000000000949 Unrelaxed Cell Volume: 2791.309284349609 Current Relaxed Cell Volume: 2789.356057555786 Current Relaxation Volume: 1.953226793822978 Current Cell: [[ 1.40767152e+01 0.00000000e+00 0.00000000e+00] [ 3.21715868e-07 1.40767148e+01 0.00000000e+00] [ 2.06955888e-06 -1.32269846e-07 1.40767151e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:19 -1133.158503* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591497 Iterations: 103 Function evaluations: 268 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:20 -1133.158503* 0.0009 FIRE: 1 13:58:20 -1133.158504* 0.0009 FIRE: 2 13:58:20 -1133.158505* 0.0008 FIRE: 3 13:58:20 -1133.158507* 0.0006 FIRE: 4 13:58:20 -1133.158508* 0.0005 FIRE: 5 13:58:20 -1133.158509* 0.0004 FIRE: 6 13:58:20 -1133.158510* 0.0003 FIRE: 7 13:58:20 -1133.158510* 0.0003 FIRE: 8 13:58:20 -1133.158510* 0.0003 FIRE: 9 13:58:20 -1133.158510* 0.0002 FIRE: 10 13:58:20 -1133.158510* 0.0002 FIRE: 11 13:58:20 -1133.158510* 0.0002 FIRE: 12 13:58:20 -1133.158510* 0.0002 FIRE: 13 13:58:20 -1133.158510* 0.0002 FIRE: 14 13:58:20 -1133.158510* 0.0001 FIRE: 15 13:58:20 -1133.158510* 0.0001 FIRE: 16 13:58:20 -1133.158510* 0.0001 FIRE: 17 13:58:20 -1133.158510* 0.0001 FIRE: 18 13:58:20 -1133.158510* 0.0001 FIRE: 19 13:58:20 -1133.158510* 0.0001 FIRE: 20 13:58:20 -1133.158510* 0.0001 Optimization terminated successfully. Current function value: 1.591490 Iterations: 190 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5914899579997837 Vacancy Formation Energy (unrelaxed): 1.6915029852314092 Unrelaxed Cell Volume: 2791.309284349609 Relaxed Cell Volume: 2789.356057555786 Relaxation Volume: 1.953226793822978 Relaxed Cell Vector: [14.076716522773658, 3.1989478434950975e-07, 14.076716518952658, 2.0574219630257965e-06, -1.3595860499714288e-07, 14.076715776330815] Unrelaxed Cell Vector: [14.079999953508377, 0.0, 14.079999953508377, 0.0, 0.0, 14.079999953508377] Relaxed Cell: [[ 1.40767165e+01 0.00000000e+00 0.00000000e+00] [ 3.19894784e-07 1.40767165e+01 0.00000000e+00] [ 2.05742196e-06 -1.35958605e-07 1.40767158e+01]] Unrelaxed Cell: [[14.07999995 0. 0. ] [ 0. 14.07999995 0. ] [ 0. 0. 14.07999995]] Supercell Size: 5 Unrelaxed Cell: [[17.59999994 0. 0. ] [ 0. 17.59999994 0. ] [ 0. 0. 17.59999994]] Unrelaxed Cell Vector: [17.59999994188547, 0.0, 17.59999994188547, 0.0, 0.0, 17.59999994188547] Unrelaxed Cell Energy: -2225.0000000000896 Energy of Unrelaxed Cell With Vacancy: -2225.0000000000896 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:22 -2218.858497* 0.3968 FIRE: 1 13:58:22 -2218.877879* 0.3505 FIRE: 2 13:58:22 -2218.907459* 0.2638 FIRE: 3 13:58:22 -2218.933805* 0.1475 FIRE: 4 13:58:22 -2218.946589* 0.0758 FIRE: 5 13:58:22 -2218.945366* 0.0948 FIRE: 6 13:58:22 -2218.946138* 0.0907 FIRE: 7 13:58:22 -2218.947566* 0.0827 FIRE: 8 13:58:22 -2218.949433* 0.0711 FIRE: 9 13:58:22 -2218.951461* 0.0563 FIRE: 10 13:58:22 -2218.953355* 0.0394 FIRE: 11 13:58:22 -2218.954858* 0.0280 FIRE: 12 13:58:22 -2218.955798* 0.0161 FIRE: 13 13:58:22 -2218.956161* 0.0199 FIRE: 14 13:58:22 -2218.956176* 0.0197 FIRE: 15 13:58:22 -2218.956203* 0.0193 FIRE: 16 13:58:22 -2218.956244* 0.0188 FIRE: 17 13:58:22 -2218.956297* 0.0181 FIRE: 18 13:58:22 -2218.956359* 0.0173 FIRE: 19 13:58:22 -2218.956430* 0.0163 FIRE: 20 13:58:22 -2218.956508* 0.0152 FIRE: 21 13:58:22 -2218.956598* 0.0139 FIRE: 22 13:58:22 -2218.956701* 0.0122 FIRE: 23 13:58:22 -2218.956816* 0.0104 FIRE: 24 13:58:22 -2218.956939* 0.0082 FIRE: 25 13:58:22 -2218.957069* 0.0087 FIRE: 26 13:58:22 -2218.957203* 0.0091 FIRE: 27 13:58:22 -2218.957340* 0.0092 FIRE: 28 13:58:22 -2218.957482* 0.0087 FIRE: 29 13:58:22 -2218.957629* 0.0079 FIRE: 30 13:58:22 -2218.957773* 0.0061 FIRE: 31 13:58:22 -2218.957895* 0.0033 FIRE: 32 13:58:22 -2218.957969* 0.0027 FIRE: 33 13:58:22 -2218.957980* 0.0043 FIRE: 34 13:58:22 -2218.957983* 0.0042 FIRE: 35 13:58:22 -2218.957988* 0.0039 FIRE: 36 13:58:22 -2218.957995* 0.0036 FIRE: 37 13:58:22 -2218.958003* 0.0032 FIRE: 38 13:58:22 -2218.958012* 0.0027 FIRE: 39 13:58:22 -2218.958021* 0.0022 FIRE: 40 13:58:22 -2218.958029* 0.0016 FIRE: 41 13:58:22 -2218.958037* 0.0014 FIRE: 42 13:58:22 -2218.958044* 0.0016 FIRE: 43 13:58:22 -2218.958051* 0.0017 FIRE: 44 13:58:22 -2218.958057* 0.0016 FIRE: 45 13:58:22 -2218.958062* 0.0012 FIRE: 46 13:58:22 -2218.958065* 0.0009 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591542 Iterations: 459 Function evaluations: 806 Current VFE: 1.5915420907808766 Energy of Supercell: -2225.0000000000896 Unrelaxed Cell Volume: 5451.775945995329 Current Relaxed Cell Volume: 5449.824344347958 Current Relaxation Volume: 1.9516016473708078 Current Cell: [[ 1.75979001e+01 0.00000000e+00 0.00000000e+00] [ 1.92236937e-07 1.75978996e+01 0.00000000e+00] [-9.22978822e-07 4.69304517e-07 1.75978990e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:27 -2218.958458* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591542 Iterations: 103 Function evaluations: 262 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:28 -2218.958458* 0.0009 FIRE: 1 13:58:28 -2218.958458* 0.0008 FIRE: 2 13:58:28 -2218.958459* 0.0006 FIRE: 3 13:58:28 -2218.958460* 0.0004 FIRE: 4 13:58:28 -2218.958461* 0.0004 FIRE: 5 13:58:28 -2218.958462* 0.0005 FIRE: 6 13:58:28 -2218.958462* 0.0004 FIRE: 7 13:58:28 -2218.958463* 0.0003 FIRE: 8 13:58:28 -2218.958463* 0.0002 FIRE: 9 13:58:28 -2218.958463* 0.0003 FIRE: 10 13:58:28 -2218.958463* 0.0003 FIRE: 11 13:58:28 -2218.958463* 0.0003 FIRE: 12 13:58:28 -2218.958463* 0.0002 FIRE: 13 13:58:28 -2218.958463* 0.0002 FIRE: 14 13:58:28 -2218.958463* 0.0001 FIRE: 15 13:58:28 -2218.958463* 0.0001 FIRE: 16 13:58:28 -2218.958463* 0.0001 FIRE: 17 13:58:28 -2218.958463* 0.0001 FIRE: 18 13:58:28 -2218.958463* 0.0001 FIRE: 19 13:58:28 -2218.958463* 0.0001 FIRE: 20 13:58:28 -2218.958463* 0.0001 Optimization terminated successfully. Current function value: 1.591537 Iterations: 164 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5915365086016209 Vacancy Formation Energy (unrelaxed): 1.6915029852229964 Unrelaxed Cell Volume: 5451.775945995329 Relaxed Cell Volume: 5449.824344347958 Relaxation Volume: 1.9516016473708078 Relaxed Cell Vector: [17.597898632618886, 1.9568775836014744e-07, 17.597898990350387, -9.197796690592244e-07, 4.824208611071073e-07, 17.597898922862328] Unrelaxed Cell Vector: [17.59999994188547, 0.0, 17.59999994188547, 0.0, 0.0, 17.59999994188547] Relaxed Cell: [[ 1.75978986e+01 0.00000000e+00 0.00000000e+00] [ 1.95687758e-07 1.75978990e+01 0.00000000e+00] [-9.19779669e-07 4.82420861e-07 1.75978989e+01]] Unrelaxed Cell: [[17.59999994 0. 0. ] [ 0. 17.59999994 0. ] [ 0. 0. 17.59999994]] Supercell Size: 6 Unrelaxed Cell: [[21.11999993 0. 0. ] [ 0. 21.11999993 0. ] [ 0. 0. 21.11999993]] Unrelaxed Cell Vector: [21.119999930262566, 0.0, 21.119999930262566, 0.0, 0.0, 21.119999930262566] Unrelaxed Cell Energy: -3844.7999999999456 Energy of Unrelaxed Cell With Vacancy: -3844.7999999999456 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:31 -3838.658497* 0.3968 FIRE: 1 13:58:31 -3838.677879* 0.3505 FIRE: 2 13:58:31 -3838.707459* 0.2638 FIRE: 3 13:58:31 -3838.733805* 0.1475 FIRE: 4 13:58:31 -3838.746589* 0.0758 FIRE: 5 13:58:31 -3838.745366* 0.0948 FIRE: 6 13:58:31 -3838.746138* 0.0907 FIRE: 7 13:58:31 -3838.747566* 0.0827 FIRE: 8 13:58:31 -3838.749433* 0.0711 FIRE: 9 13:58:31 -3838.751461* 0.0563 FIRE: 10 13:58:31 -3838.753355* 0.0394 FIRE: 11 13:58:31 -3838.754858* 0.0280 FIRE: 12 13:58:31 -3838.755798* 0.0161 FIRE: 13 13:58:31 -3838.756161* 0.0199 FIRE: 14 13:58:31 -3838.756175* 0.0197 FIRE: 15 13:58:31 -3838.756203* 0.0193 FIRE: 16 13:58:31 -3838.756244* 0.0188 FIRE: 17 13:58:31 -3838.756297* 0.0181 FIRE: 18 13:58:31 -3838.756360* 0.0173 FIRE: 19 13:58:31 -3838.756430* 0.0163 FIRE: 20 13:58:31 -3838.756508* 0.0152 FIRE: 21 13:58:31 -3838.756598* 0.0139 FIRE: 22 13:58:31 -3838.756702* 0.0122 FIRE: 23 13:58:31 -3838.756816* 0.0104 FIRE: 24 13:58:31 -3838.756940* 0.0082 FIRE: 25 13:58:31 -3838.757070* 0.0087 FIRE: 26 13:58:31 -3838.757203* 0.0091 FIRE: 27 13:58:31 -3838.757341* 0.0092 FIRE: 28 13:58:31 -3838.757484* 0.0087 FIRE: 29 13:58:31 -3838.757632* 0.0079 FIRE: 30 13:58:31 -3838.757779* 0.0062 FIRE: 31 13:58:31 -3838.757909* 0.0034 FIRE: 32 13:58:31 -3838.757995* 0.0024 FIRE: 33 13:58:31 -3838.758026* 0.0042 FIRE: 34 13:58:31 -3838.758029* 0.0041 FIRE: 35 13:58:31 -3838.758035* 0.0039 FIRE: 36 13:58:31 -3838.758043* 0.0036 FIRE: 37 13:58:31 -3838.758053* 0.0031 FIRE: 38 13:58:31 -3838.758064* 0.0027 FIRE: 39 13:58:31 -3838.758076* 0.0021 FIRE: 40 13:58:31 -3838.758086* 0.0016 FIRE: 41 13:58:31 -3838.758098* 0.0015 FIRE: 42 13:58:31 -3838.758110* 0.0016 FIRE: 43 13:58:31 -3838.758122* 0.0017 FIRE: 44 13:58:31 -3838.758134* 0.0016 FIRE: 45 13:58:31 -3838.758146* 0.0013 FIRE: 46 13:58:31 -3838.758157* 0.0011 FIRE: 47 13:58:31 -3838.758164* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591609 Iterations: 362 Function evaluations: 665 Current VFE: 1.5916088467756708 Energy of Supercell: -3844.7999999999456 Unrelaxed Cell Volume: 9420.668834679936 Current Relaxed Cell Volume: 9418.718711216574 Current Relaxation Volume: 1.9501234633626154 Current Cell: [[ 2.11185400e+01 0.00000000e+00 0.00000000e+00] [-1.76868119e-06 2.11185443e+01 0.00000000e+00] [ 6.96327725e-07 -1.54590732e-06 2.11185433e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:37 -3838.758391* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.591609 Iterations: 126 Function evaluations: 301 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:40 -3838.758391* 0.0009 FIRE: 1 13:58:40 -3838.758392* 0.0009 FIRE: 2 13:58:40 -3838.758394* 0.0009 FIRE: 3 13:58:40 -3838.758397* 0.0008 FIRE: 4 13:58:40 -3838.758399* 0.0007 FIRE: 5 13:58:40 -3838.758402* 0.0005 FIRE: 6 13:58:40 -3838.758404* 0.0004 FIRE: 7 13:58:40 -3838.758407* 0.0004 FIRE: 8 13:58:40 -3838.758409* 0.0003 FIRE: 9 13:58:40 -3838.758411* 0.0003 FIRE: 10 13:58:40 -3838.758412* 0.0004 FIRE: 11 13:58:40 -3838.758413* 0.0003 FIRE: 12 13:58:40 -3838.758413* 0.0002 FIRE: 13 13:58:40 -3838.758413* 0.0002 FIRE: 14 13:58:40 -3838.758413* 0.0002 FIRE: 15 13:58:40 -3838.758413* 0.0002 FIRE: 16 13:58:40 -3838.758413* 0.0001 FIRE: 17 13:58:40 -3838.758413* 0.0001 FIRE: 18 13:58:40 -3838.758413* 0.0001 FIRE: 19 13:58:40 -3838.758414* 0.0001 FIRE: 20 13:58:40 -3838.758414* 0.0001 Optimization terminated successfully. Current function value: 1.591586 Iterations: 178 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.591586431750784 Vacancy Formation Energy (unrelaxed): 1.6915029852220869 Unrelaxed Cell Volume: 9420.668834679936 Relaxed Cell Volume: 9418.718711216574 Relaxation Volume: 1.9501234633626154 Relaxed Cell Vector: [21.118541501562056, -1.8046247102943782e-06, 21.11854085947354, 7.187219492718001e-07, -1.5962997006671848e-06, 21.118539837127983] Unrelaxed Cell Vector: [21.119999930262566, 0.0, 21.119999930262566, 0.0, 0.0, 21.119999930262566] Relaxed Cell: [[ 2.11185415e+01 0.00000000e+00 0.00000000e+00] [-1.80462471e-06 2.11185409e+01 0.00000000e+00] [ 7.18721949e-07 -1.59629970e-06 2.11185398e+01]] Unrelaxed Cell: [[21.11999993 0. 0. ] [ 0. 21.11999993 0. ] [ 0. 0. 21.11999993]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.6915029852314092, 1.6915029852229964, 1.6915029852220869] Formation Energy By Size: [1.5914899579997837, 1.5915365086016209, 1.591586431750784] Relaxation Volume By Size: [1.953226793822978, 1.9516016473708078, 1.9501234633626154] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.69150299 1.69150299] Fitting Results: (array([1.69150299e+00, 1.10328595e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.59148996 1.59153651] Fitting Results: (array([ 1.59158535, -0.006105 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.95322679 1.95160165] Fitting Results: (array([1.94989658, 0.21313396]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.69150299 1.69150299] Fitting Results: (array([1.69150299e+00, 2.69821252e-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: [1.59153651 1.59158643] Fitting Results: (array([ 1.59165501, -0.01481236]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.95160165 1.95012346] Fitting Results: (array([1.94809299, 0.43858207]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.69150299 1.69150299 1.69150299] Fitting Results: (array([1.69150299e+00, 8.91369117e-10]), array([2.40962982e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.59148996 1.59153651 1.59158643] Fitting Results: (array([ 1.59161599, -0.00831926]), array([2.62993934e-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: [1.95322679 1.95160165 1.95012346] Fitting Results: (array([1.94910334, 0.27046495]), array([1.76305281e-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: [1.69150299 1.69150299 1.69150299] Fitting Results: (array([ 1.69150299e+00, -3.34495171e-09, 1.47070177e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.59148996 1.59153651 1.59158643] Fitting Results: (array([ 1.59171129, -0.05257673, 0.15364637]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.95322679 1.95160165 1.95012346] Fitting Results: (array([ 1.94663579, 1.41636395, -3.97815876]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.69150299 1.69150299 1.69150299] Fitting Results: (array([ 1.69150299e+00, -1.34458392e-09, 2.84287562e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.59148996 1.59153651 1.59158643] Fitting Results: (array([ 1.5916949 , -0.03167859, 0.29699939]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.95322679 1.95160165 1.95012346] Fitting Results: (array([ 1.94706017, 0.87527664, -7.6898055 ]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.69150299 1.69150299 1.69150299] Fitting Results: (array([ 1.69150299e+00, -6.87497965e-10, 7.58017505e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.59148996 1.59153651 1.59158643] Fitting Results: (array([ 1.59168434, -0.02481392, 0.79191202]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.95322679 1.95160165 1.95012346] Fitting Results: (array([ 1.94733359, 0.69753888, -20.50391209]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.6915029852141688, 1.6915029852208376], [1.691502985217102], [1.6915029852262256], [1.6915029852246566], [1.6915029852236447]] Formation Energy Fits By Size: [[1.591585348577318, 1.5916550075051294], [1.5916159853410623], [1.591711288228261], [1.5916948975333445], [1.591684337579996]] Relaxation Volume Fits By Size: [[1.9498965756832844, 1.9480929908238902], [1.9491033391956447], [1.9466357898116635], [1.9470601720138592], [1.947333586672565]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.6915029852208376 "source-unit" "eV" "source-std-uncert-value" 2.2415024886868843e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.5199999883770943 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199999883770943 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199999883770943 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.450000000000229 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.5199999883770943 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5199999883770943 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5199999883770943 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.5916550075051294 "source-unit" "eV" "source-std-uncert-value" 6.058013813849672e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.5199999883770943 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199999883770943 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199999883770943 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.450000000000229 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.5199999883770943 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5199999883770943 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5199999883770943 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.9480929908238902 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002795846527460092 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.5199999883770943 "source-unit" "angstrom" } "host-b" { "source-value" 3.5199999883770943 "source-unit" "angstrom" } "host-c" { "source-value" 3.5199999883770943 "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" [ "Ni" ] } } ]