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: Au fcc Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 [4.149889349937439] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.5995574 0. 0. ] [ 0. 16.5995574 0. ] [ 0. 0. 16.5995574]] Unrelaxed Cell Vector: [16.599557399749756, 0.0, 16.599557399749756, 0.0, 0.0, 16.599557399749756] Unrelaxed Cell Energy: -988.473608723638 Energy of Unrelaxed Cell With Vacancy: -988.473608723638 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:30:41 -983.567329* 0.2794 FIRE: 1 13:30:41 -983.577391* 0.2702 FIRE: 2 13:30:41 -983.596150* 0.2519 FIRE: 3 13:30:42 -983.620937* 0.2218 FIRE: 4 13:30:42 -983.648222* 0.1860 FIRE: 5 13:30:42 -983.674378* 0.1374 FIRE: 6 13:30:42 -983.695124* 0.0811 FIRE: 7 13:30:43 -983.707784* 0.0622 FIRE: 8 13:30:43 -983.711845* 0.0621 FIRE: 9 13:30:43 -983.712282* 0.0612 FIRE: 10 13:30:43 -983.713127* 0.0594 FIRE: 11 13:30:43 -983.714318* 0.0566 FIRE: 12 13:30:43 -983.715770* 0.0528 FIRE: 13 13:30:43 -983.717376* 0.0481 FIRE: 14 13:30:43 -983.719027* 0.0429 FIRE: 15 13:30:44 -983.720622* 0.0371 FIRE: 16 13:30:44 -983.722219* 0.0304 FIRE: 17 13:30:44 -983.723696* 0.0227 FIRE: 18 13:30:44 -983.724892* 0.0141 FIRE: 19 13:30:44 -983.725623* 0.0247 FIRE: 20 13:30:44 -983.725876* 0.0327 FIRE: 21 13:30:44 -983.725923* 0.0323 FIRE: 22 13:30:44 -983.726015* 0.0315 FIRE: 23 13:30:45 -983.726146* 0.0302 FIRE: 24 13:30:45 -983.726311* 0.0286 FIRE: 25 13:30:45 -983.726500* 0.0265 FIRE: 26 13:30:45 -983.726704* 0.0242 FIRE: 27 13:30:45 -983.726913* 0.0215 FIRE: 28 13:30:45 -983.727136* 0.0182 FIRE: 29 13:30:45 -983.727360* 0.0143 FIRE: 30 13:30:45 -983.727565* 0.0098 FIRE: 31 13:30:45 -983.727726* 0.0071 FIRE: 32 13:30:45 -983.727828* 0.0090 FIRE: 33 13:30:45 -983.727870* 0.0103 FIRE: 34 13:30:45 -983.727875* 0.0102 FIRE: 35 13:30:46 -983.727885* 0.0100 FIRE: 36 13:30:46 -983.727899* 0.0097 FIRE: 37 13:30:46 -983.727917* 0.0093 FIRE: 38 13:30:46 -983.727938* 0.0089 FIRE: 39 13:30:46 -983.727961* 0.0083 FIRE: 40 13:30:46 -983.727986* 0.0077 FIRE: 41 13:30:46 -983.728013* 0.0069 FIRE: 42 13:30:46 -983.728043* 0.0060 FIRE: 43 13:30:46 -983.728074* 0.0050 FIRE: 44 13:30:46 -983.728103* 0.0038 FIRE: 45 13:30:46 -983.728129* 0.0029 FIRE: 46 13:30:46 -983.728152* 0.0032 FIRE: 47 13:30:46 -983.728172* 0.0039 FIRE: 48 13:30:47 -983.728192* 0.0042 FIRE: 49 13:30:47 -983.728216* 0.0040 FIRE: 50 13:30:47 -983.728243* 0.0032 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.880666 Iterations: 186 Function evaluations: 398 Current VFE: 0.8806664484413886 Energy of Supercell: -988.473608723638 Unrelaxed Cell Volume: 4573.93012098061 Current Relaxed Cell Volume: 4566.214145196191 Current Relaxation Volume: 7.715975784419243 Current Cell: [[ 1.65902176e+01 0.00000000e+00 0.00000000e+00] [ 1.03898210e-04 1.65902189e+01 0.00000000e+00] [ 1.48921668e-05 -6.44748816e-06 1.65902174e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:48 -983.731717* 0.0057 FIRE: 1 13:32:48 -983.731736* 0.0057 FIRE: 2 13:32:48 -983.731771* 0.0056 FIRE: 3 13:32:49 -983.731816* 0.0054 FIRE: 4 13:32:49 -983.731863* 0.0050 FIRE: 5 13:32:49 -983.731905* 0.0044 FIRE: 6 13:32:50 -983.731938* 0.0036 FIRE: 7 13:32:50 -983.731957* 0.0024 FIRE: 8 13:32:50 -983.731964* 0.0020 FIRE: 9 13:32:50 -983.731965* 0.0020 FIRE: 10 13:32:51 -983.731966* 0.0019 FIRE: 11 13:32:51 -983.731968* 0.0018 FIRE: 12 13:32:52 -983.731970* 0.0017 FIRE: 13 13:32:52 -983.731973* 0.0015 FIRE: 14 13:32:52 -983.731975* 0.0013 FIRE: 15 13:32:53 -983.731978* 0.0011 FIRE: 16 13:32:53 -983.731981* 0.0009 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.880388 Iterations: 173 Function evaluations: 378 Current VFE: 0.8803884808087332 Energy of Supercell: -988.473608723638 Unrelaxed Cell Volume: 4573.93012098061 Current Relaxed Cell Volume: 4566.74163666546 Current Relaxation Volume: 7.188484315150163 Current Cell: [[ 1.65908553e+01 0.00000000e+00 0.00000000e+00] [ 1.03110960e-04 1.65908567e+01 0.00000000e+00] [ 1.50273191e-05 -6.59364012e-06 1.65908583e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:00 -983.731995* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.880388 Iterations: 184 Function evaluations: 387 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:49 -983.731995* 0.0010 FIRE: 1 13:34:49 -983.731996* 0.0010 FIRE: 2 13:34:49 -983.731998* 0.0010 FIRE: 3 13:34:49 -983.732000* 0.0010 FIRE: 4 13:34:50 -983.732002* 0.0010 FIRE: 5 13:34:50 -983.732005* 0.0010 FIRE: 6 13:34:50 -983.732009* 0.0010 FIRE: 7 13:34:50 -983.732012* 0.0009 FIRE: 8 13:34:50 -983.732016* 0.0009 FIRE: 9 13:34:50 -983.732020* 0.0008 FIRE: 10 13:34:50 -983.732025* 0.0007 FIRE: 11 13:34:51 -983.732030* 0.0005 FIRE: 12 13:34:51 -983.732034* 0.0004 FIRE: 13 13:34:51 -983.732038* 0.0003 FIRE: 14 13:34:51 -983.732041* 0.0004 FIRE: 15 13:34:51 -983.732041* 0.0004 FIRE: 16 13:34:51 -983.732041* 0.0004 FIRE: 17 13:34:51 -983.732041* 0.0004 FIRE: 18 13:34:51 -983.732041* 0.0004 FIRE: 19 13:34:51 -983.732041* 0.0003 FIRE: 20 13:34:51 -983.732042* 0.0003 Optimization terminated successfully. Current function value: 0.880309 Iterations: 229 Function evaluations: 501 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.8803091745239726 Vacancy Formation Energy (unrelaxed): 1.045054916797767 Unrelaxed Cell Volume: 4573.93012098061 Relaxed Cell Volume: 4566.74163666546 Relaxation Volume: 7.188484315150163 Relaxed Cell Vector: [16.59179834685879, 0.00010258545804849705, 16.591796286183133, 1.5025055553551606e-05, -6.7655615899233036e-06, 16.59179777780414] Unrelaxed Cell Vector: [16.599557399749756, 0.0, 16.599557399749756, 0.0, 0.0, 16.599557399749756] Relaxed Cell: [[ 1.65917983e+01 0.00000000e+00 0.00000000e+00] [ 1.02585458e-04 1.65917963e+01 0.00000000e+00] [ 1.50250556e-05 -6.76556159e-06 1.65917978e+01]] Unrelaxed Cell: [[16.5995574 0. 0. ] [ 0. 16.5995574 0. ] [ 0. 0. 16.5995574]] Supercell Size: 5 Unrelaxed Cell: [[20.74944675 0. 0. ] [ 0. 20.74944675 0. ] [ 0. 0. 20.74944675]] Unrelaxed Cell Vector: [20.749446749687195, 0.0, 20.749446749687195, 0.0, 0.0, 20.749446749687195] Unrelaxed Cell Energy: -1930.6125170395492 Energy of Unrelaxed Cell With Vacancy: -1930.6125170395492 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:50 -1925.706237* 0.2794 FIRE: 1 13:35:50 -1925.716302* 0.2702 FIRE: 2 13:35:50 -1925.735065* 0.2519 FIRE: 3 13:35:50 -1925.759860* 0.2218 FIRE: 4 13:35:50 -1925.787155* 0.1860 FIRE: 5 13:35:50 -1925.813322* 0.1374 FIRE: 6 13:35:50 -1925.834075* 0.0811 FIRE: 7 13:35:51 -1925.846737* 0.0619 FIRE: 8 13:35:51 -1925.850772* 0.0621 FIRE: 9 13:35:51 -1925.851206* 0.0612 FIRE: 10 13:35:51 -1925.852043* 0.0593 FIRE: 11 13:35:51 -1925.853223* 0.0565 FIRE: 12 13:35:51 -1925.854660* 0.0528 FIRE: 13 13:35:51 -1925.856249* 0.0483 FIRE: 14 13:35:51 -1925.857883* 0.0431 FIRE: 15 13:35:51 -1925.859464* 0.0375 FIRE: 16 13:35:51 -1925.861052* 0.0309 FIRE: 17 13:35:52 -1925.862538* 0.0235 FIRE: 18 13:35:52 -1925.863785* 0.0144 FIRE: 19 13:35:52 -1925.864650* 0.0250 FIRE: 20 13:35:52 -1925.865165* 0.0332 FIRE: 21 13:35:52 -1925.865668* 0.0368 FIRE: 22 13:35:52 -1925.866428* 0.0356 FIRE: 23 13:35:52 -1925.867368* 0.0276 FIRE: 24 13:35:52 -1925.868103* 0.0118 FIRE: 25 13:35:52 -1925.868270* 0.0072 FIRE: 26 13:35:52 -1925.868320* 0.0070 FIRE: 27 13:35:53 -1925.868417* 0.0065 FIRE: 28 13:35:53 -1925.868550* 0.0062 FIRE: 29 13:35:53 -1925.868708* 0.0059 FIRE: 30 13:35:53 -1925.868878* 0.0058 FIRE: 31 13:35:53 -1925.869047* 0.0059 FIRE: 32 13:35:53 -1925.869207* 0.0059 FIRE: 33 13:35:53 -1925.869366* 0.0057 FIRE: 34 13:35:53 -1925.869517* 0.0051 FIRE: 35 13:35:53 -1925.869658* 0.0041 FIRE: 36 13:35:53 -1925.869786* 0.0033 FIRE: 37 13:35:54 -1925.869895* 0.0033 FIRE: 38 13:35:54 -1925.869968* 0.0036 FIRE: 39 13:35:54 -1925.870001* 0.0049 FIRE: 40 13:35:54 -1925.870008* 0.0047 FIRE: 41 13:35:54 -1925.870022* 0.0045 FIRE: 42 13:35:54 -1925.870041* 0.0042 FIRE: 43 13:35:54 -1925.870064* 0.0039 FIRE: 44 13:35:54 -1925.870090* 0.0035 FIRE: 45 13:35:54 -1925.870115* 0.0031 FIRE: 46 13:35:54 -1925.870138* 0.0026 FIRE: 47 13:35:55 -1925.870159* 0.0021 FIRE: 48 13:35:55 -1925.870177* 0.0019 FIRE: 49 13:35:55 -1925.870189* 0.0018 FIRE: 50 13:35:55 -1925.870195* 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.880796 Iterations: 242 Function evaluations: 481 Current VFE: 0.8807960441131399 Energy of Supercell: -1930.6125170395492 Unrelaxed Cell Volume: 8933.45726754026 Current Relaxed Cell Volume: 8929.478537808704 Current Relaxation Volume: 3.9787297315560863 Current Cell: [[2.07463618e+01 0.00000000e+00 0.00000000e+00] [6.52177408e-05 2.07463728e+01 0.00000000e+00] [2.05578728e-05 3.04236298e-05 2.07463630e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:12 -1925.870496* 0.0024 FIRE: 1 13:36:12 -1925.870506* 0.0023 FIRE: 2 13:36:12 -1925.870524* 0.0021 FIRE: 3 13:36:12 -1925.870548* 0.0018 FIRE: 4 13:36:12 -1925.870575* 0.0016 FIRE: 5 13:36:12 -1925.870603* 0.0015 FIRE: 6 13:36:12 -1925.870628* 0.0013 FIRE: 7 13:36:12 -1925.870648* 0.0012 FIRE: 8 13:36:12 -1925.870666* 0.0011 FIRE: 9 13:36:12 -1925.870678* 0.0012 FIRE: 10 13:36:13 -1925.870685* 0.0013 FIRE: 11 13:36:13 -1925.870686* 0.0013 FIRE: 12 13:36:13 -1925.870687* 0.0012 FIRE: 13 13:36:13 -1925.870689* 0.0012 FIRE: 14 13:36:13 -1925.870691* 0.0011 FIRE: 15 13:36:13 -1925.870694* 0.0010 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.880572 Iterations: 167 Function evaluations: 376 Current VFE: 0.8805716180240779 Energy of Supercell: -1930.6125170395492 Unrelaxed Cell Volume: 8933.45726754026 Current Relaxed Cell Volume: 8928.518620641285 Current Relaxation Volume: 4.938646898974184 Current Cell: [[2.07456245e+01 0.00000000e+00 0.00000000e+00] [6.49262473e-05 2.07456217e+01 0.00000000e+00] [2.09963400e-05 3.05814528e-05 2.07456210e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:31 -1925.870720* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.880572 Iterations: 260 Function evaluations: 510 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:48 -1925.870720* 0.0009 FIRE: 1 13:36:48 -1925.870721* 0.0008 FIRE: 2 13:36:48 -1925.870723* 0.0008 FIRE: 3 13:36:48 -1925.870725* 0.0006 FIRE: 4 13:36:48 -1925.870727* 0.0005 FIRE: 5 13:36:48 -1925.870729* 0.0004 FIRE: 6 13:36:48 -1925.870730* 0.0004 FIRE: 7 13:36:48 -1925.870731* 0.0003 FIRE: 8 13:36:48 -1925.870732* 0.0003 FIRE: 9 13:36:48 -1925.870732* 0.0004 FIRE: 10 13:36:48 -1925.870733* 0.0005 FIRE: 11 13:36:48 -1925.870734* 0.0005 FIRE: 12 13:36:48 -1925.870735* 0.0003 FIRE: 13 13:36:48 -1925.870736* 0.0003 FIRE: 14 13:36:48 -1925.870737* 0.0003 FIRE: 15 13:36:48 -1925.870737* 0.0003 FIRE: 16 13:36:48 -1925.870737* 0.0003 FIRE: 17 13:36:49 -1925.870737* 0.0002 FIRE: 18 13:36:49 -1925.870737* 0.0002 FIRE: 19 13:36:49 -1925.870737* 0.0001 FIRE: 20 13:36:49 -1925.870738* 0.0001 Optimization terminated successfully. Current function value: 0.880554 Iterations: 226 Function evaluations: 485 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.8805543155360738 Vacancy Formation Energy (unrelaxed): 1.0450549168024281 Unrelaxed Cell Volume: 8933.45726754026 Relaxed Cell Volume: 8928.518620641285 Relaxation Volume: 4.938646898974184 Relaxed Cell Vector: [20.74555705266868, 6.385491052564006e-05, 20.7455545021756, 2.158144421475786e-05, 3.075209214583849e-05, 20.74555629302992] Unrelaxed Cell Vector: [20.749446749687195, 0.0, 20.749446749687195, 0.0, 0.0, 20.749446749687195] Relaxed Cell: [[2.07455571e+01 0.00000000e+00 0.00000000e+00] [6.38549105e-05 2.07455545e+01 0.00000000e+00] [2.15814442e-05 3.07520921e-05 2.07455563e+01]] Unrelaxed Cell: [[20.74944675 0. 0. ] [ 0. 20.74944675 0. ] [ 0. 0. 20.74944675]] Supercell Size: 6 Unrelaxed Cell: [[24.8993361 0. 0. ] [ 0. 24.8993361 0. ] [ 0. 0. 24.8993361]] Unrelaxed Cell Vector: [24.899336099624634, 0.0, 24.899336099624634, 0.0, 0.0, 24.899336099624634] Unrelaxed Cell Energy: -3336.0984294449304 Energy of Unrelaxed Cell With Vacancy: -3336.0984294449304 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:01 -3331.192149* 0.2794 FIRE: 1 13:37:01 -3331.202214* 0.2702 FIRE: 2 13:37:01 -3331.220978* 0.2519 FIRE: 3 13:37:01 -3331.245773* 0.2218 FIRE: 4 13:37:01 -3331.273068* 0.1860 FIRE: 5 13:37:01 -3331.299236* 0.1374 FIRE: 6 13:37:01 -3331.319990* 0.0811 FIRE: 7 13:37:01 -3331.332653* 0.0619 FIRE: 8 13:37:01 -3331.336689* 0.0621 FIRE: 9 13:37:01 -3331.337123* 0.0612 FIRE: 10 13:37:02 -3331.337961* 0.0593 FIRE: 11 13:37:02 -3331.339141* 0.0565 FIRE: 12 13:37:02 -3331.340578* 0.0528 FIRE: 13 13:37:02 -3331.342167* 0.0483 FIRE: 14 13:37:02 -3331.343802* 0.0431 FIRE: 15 13:37:02 -3331.345383* 0.0375 FIRE: 16 13:37:02 -3331.346972* 0.0310 FIRE: 17 13:37:02 -3331.348458* 0.0236 FIRE: 18 13:37:02 -3331.349705* 0.0144 FIRE: 19 13:37:02 -3331.350569* 0.0250 FIRE: 20 13:37:02 -3331.351075* 0.0332 FIRE: 21 13:37:02 -3331.351559* 0.0368 FIRE: 22 13:37:02 -3331.352285* 0.0356 FIRE: 23 13:37:02 -3331.353173* 0.0275 FIRE: 24 13:37:02 -3331.353865* 0.0117 FIRE: 25 13:37:02 -3331.354045* 0.0075 FIRE: 26 13:37:02 -3331.354096* 0.0074 FIRE: 27 13:37:02 -3331.354193* 0.0072 FIRE: 28 13:37:02 -3331.354327* 0.0069 FIRE: 29 13:37:02 -3331.354485* 0.0065 FIRE: 30 13:37:02 -3331.354655* 0.0060 FIRE: 31 13:37:02 -3331.354824* 0.0059 FIRE: 32 13:37:02 -3331.354982* 0.0059 FIRE: 33 13:37:02 -3331.355138* 0.0056 FIRE: 34 13:37:02 -3331.355281* 0.0051 FIRE: 35 13:37:02 -3331.355407* 0.0040 FIRE: 36 13:37:02 -3331.355509* 0.0026 FIRE: 37 13:37:02 -3331.355582* 0.0026 FIRE: 38 13:37:02 -3331.355623* 0.0028 FIRE: 39 13:37:02 -3331.355642* 0.0050 FIRE: 40 13:37:02 -3331.355649* 0.0049 FIRE: 41 13:37:02 -3331.355663* 0.0047 FIRE: 42 13:37:03 -3331.355682* 0.0045 FIRE: 43 13:37:03 -3331.355705* 0.0042 FIRE: 44 13:37:03 -3331.355732* 0.0038 FIRE: 45 13:37:03 -3331.355759* 0.0034 FIRE: 46 13:37:03 -3331.355787* 0.0029 FIRE: 47 13:37:03 -3331.355816* 0.0023 FIRE: 48 13:37:03 -3331.355846* 0.0019 FIRE: 49 13:37:03 -3331.355874* 0.0018 FIRE: 50 13:37:03 -3331.355899* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.881002 Iterations: 263 Function evaluations: 524 Current VFE: 0.8810023837586414 Energy of Supercell: -3336.0984294449304 Unrelaxed Cell Volume: 15437.014158309554 Current Relaxed Cell Volume: 15431.15565052754 Current Relaxation Volume: 5.858507782013476 Current Cell: [[2.48961829e+01 0.00000000e+00 0.00000000e+00] [1.64485559e-05 2.48961859e+01 0.00000000e+00] [1.65248267e-05 1.73370329e-05 2.48961888e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:18 -3331.356202* 0.0025 FIRE: 1 13:37:18 -3331.356213* 0.0024 FIRE: 2 13:37:18 -3331.356233* 0.0022 FIRE: 3 13:37:18 -3331.356261* 0.0018 FIRE: 4 13:37:18 -3331.356293* 0.0014 FIRE: 5 13:37:18 -3331.356327* 0.0013 FIRE: 6 13:37:18 -3331.356360* 0.0012 FIRE: 7 13:37:18 -3331.356390* 0.0011 FIRE: 8 13:37:18 -3331.356419* 0.0010 FIRE: 9 13:37:18 -3331.356445* 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.880723 Iterations: 175 Function evaluations: 391 Current VFE: 0.8807230271986555 Energy of Supercell: -3336.0984294449304 Unrelaxed Cell Volume: 15437.014158309554 Current Relaxed Cell Volume: 15429.726866434634 Current Relaxation Volume: 7.287291874919902 Current Cell: [[2.48954140e+01 0.00000000e+00 0.00000000e+00] [1.68946181e-05 2.48954188e+01 0.00000000e+00] [1.65119010e-05 1.73339235e-05 2.48954195e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:28 -3331.356481* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.880723 Iterations: 128 Function evaluations: 302 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:36 -3331.356481* 0.0010 FIRE: 1 13:37:36 -3331.356484* 0.0009 FIRE: 2 13:37:36 -3331.356488* 0.0009 FIRE: 3 13:37:36 -3331.356493* 0.0008 FIRE: 4 13:37:36 -3331.356500* 0.0007 FIRE: 5 13:37:36 -3331.356507* 0.0006 FIRE: 6 13:37:36 -3331.356514* 0.0006 FIRE: 7 13:37:36 -3331.356520* 0.0007 FIRE: 8 13:37:36 -3331.356527* 0.0007 FIRE: 9 13:37:36 -3331.356534* 0.0007 FIRE: 10 13:37:36 -3331.356542* 0.0007 FIRE: 11 13:37:36 -3331.356548* 0.0006 FIRE: 12 13:37:36 -3331.356555* 0.0004 FIRE: 13 13:37:36 -3331.356560* 0.0005 FIRE: 14 13:37:36 -3331.356566* 0.0005 FIRE: 15 13:37:36 -3331.356572* 0.0004 FIRE: 16 13:37:36 -3331.356575* 0.0002 FIRE: 17 13:37:36 -3331.356575* 0.0002 FIRE: 18 13:37:36 -3331.356575* 0.0002 FIRE: 19 13:37:36 -3331.356576* 0.0002 FIRE: 20 13:37:36 -3331.356576* 0.0002 Optimization terminated successfully. Current function value: 0.880628 Iterations: 215 Function evaluations: 482 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.8806284251613761 Vacancy Formation Energy (unrelaxed): 1.0450549167990175 Unrelaxed Cell Volume: 15437.014158309554 Relaxed Cell Volume: 15429.726866434634 Relaxation Volume: 7.287291874919902 Relaxed Cell Vector: [24.895446667566898, 1.7092203405630872e-05, 24.895447479081056, 1.629417303681001e-05, 1.774436469441654e-05, 24.895448644960453] Unrelaxed Cell Vector: [24.899336099624634, 0.0, 24.899336099624634, 0.0, 0.0, 24.899336099624634] Relaxed Cell: [[2.48954467e+01 0.00000000e+00 0.00000000e+00] [1.70922034e-05 2.48954475e+01 0.00000000e+00] [1.62941730e-05 1.77443647e-05 2.48954486e+01]] Unrelaxed Cell: [[24.8993361 0. 0. ] [ 0. 24.8993361 0. ] [ 0. 0. 24.8993361]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.045054916797767, 1.0450549168024281, 1.0450549167990175] Formation Energy By Size: [0.8803091745239726, 0.8805543155360738, 0.8806284251613761] Relaxation Volume By Size: [7.188484315150163, 4.938646898974184, 7.287291874919902] [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: [1.04505492 1.04505492] Fitting Results: (array([ 1.04505492e+00, -6.11316790e-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: [0.88030917 0.88055432] Fitting Results: (array([ 0.88081151, -0.03214964]), 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: [7.18848432 4.9386469 ] Fitting Results: (array([ 2.57816174, 295.06064474]), 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: [1.04505492 1.04505492] Fitting Results: (array([1.04505492e+00, 1.01192286e-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: [0.88055432 0.88062843] Fitting Results: (array([ 0.88073022, -0.02198857]), 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: [4.9386469 7.28729187] Fitting Results: (array([ 10.51345256, -696.85070715]), 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: [1.04505492 1.04505492 1.04505492] Fitting Results: (array([ 1.04505492e+00, -1.98525554e-10]), array([9.13996904e-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: [0.88030917 0.88055432 0.88062843] Fitting Results: (array([ 0.88077576, -0.0295657 ]), array([3.58138564e-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: [7.18848432 4.9386469 7.28729187] Fitting Results: (array([ 6.06819005, 42.81963554]), array([3.41285515]), 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: [1.04505492 1.04505492 1.04505492] Fitting Results: (array([ 1.04505492e+00, 8.05208411e-09, -2.86432183e-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: [0.88030917 0.88055432 0.88062843] Fitting Results: (array([ 0.88066455, 0.0220806 , -0.17929781]), 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: [7.18848432 4.9386469 7.28729187] Fitting Results: (array([ 1.69247471e+01, -4.99882936e+03, 1.75028342e+04]), 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: [1.04505492 1.04505492 1.04505492] Fitting Results: (array([ 1.04505492e+00, 4.15619087e-09, -5.53675181e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.88030917 0.88055432 0.88062843] Fitting Results: (array([ 0.88068367, -0.0023065 , -0.34658378]), 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: [7.18848432 4.9386469 7.28729187] Fitting Results: (array([ 1.50575790e+01, -2.61818998e+03, 3.38330867e+04]), 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: [1.04505492 1.04505492 1.04505492] Fitting Results: (array([ 1.04505492e+00, 2.87645779e-09, -1.47630616e-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: [0.88030917 0.88055432 0.88062843] Fitting Results: (array([ 0.880696 , -0.01031724, -0.92412265]), 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: [7.18848432 4.9386469 7.28729187] Fitting Results: (array([ 1.38546276e+01, -1.83619141e+03, 9.02117272e+04]), 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: [[1.045054916807318, 1.0450549167943326], [1.0450549168016072], [1.045054916783841], [1.0450549167868968], [1.0450549167888648]] Formation Energy Fits By Size: [[0.8808115126635235, 0.8807302240972308], [0.8807757610566751], [0.8806645472423454], [0.8806836743827164], [0.8806959973324756]] Relaxation Volume Fits By Size: [[2.5781617410190565, 10.513452556164019], [6.068190048706808], [16.924747122042742], [15.057578979857029], [13.854627636225057]] [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" 1.0450549167943326 "source-unit" "eV" "source-std-uncert-value" 9.460203727940156e-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" 4.149889349937439 "source-unit" "angstrom" } "host-b" { "source-value" 4.149889349937439 "source-unit" "angstrom" } "host-c" { "source-value" 4.149889349937439 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.86122503407724 "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" 4.149889349937439 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.149889349937439 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.149889349937439 "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" [ "Au" ] } } { "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" 0.8807302240972308 "source-unit" "eV" "source-std-uncert-value" 0.0001151650759781092 } "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" 4.149889349937439 "source-unit" "angstrom" } "host-b" { "source-value" 4.149889349937439 "source-unit" "angstrom" } "host-c" { "source-value" 4.149889349937439 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.86122503407724 "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" 4.149889349937439 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.149889349937439 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.149889349937439 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 10.513452556164019 "source-unit" "angstrom^3" "source-std-uncert-value" 6.41153979216834 } "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" 4.149889349937439 "source-unit" "angstrom" } "host-b" { "source-value" 4.149889349937439 "source-unit" "angstrom" } "host-c" { "source-value" 4.149889349937439 "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" [ "Au" ] } } ]