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: Re hcp EAM_Dynamo_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_000 [2.760999915319496, 4.4560000036422585] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.80499958 0. 0. ] [-6.90249979 11.95548033 0. ] [ 0. 0. 22.28000002]] Unrelaxed Cell Vector: [13.804999576597481, -6.902499788298741, 11.955480332566836, 0.0, 0.0, 22.280000018211293] Unrelaxed Cell Energy: -2007.499999879839 Energy of Unrelaxed Cell With Vacancy: -2007.499999879839 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:16 -1995.969998* 0.1747 FIRE: 1 13:49:16 -1995.975082* 0.1267 FIRE: 2 13:49:16 -1995.980082* 0.0451 FIRE: 3 13:49:16 -1995.980466* 0.0570 FIRE: 4 13:49:16 -1995.980660* 0.0536 FIRE: 5 13:49:16 -1995.980992* 0.0472 FIRE: 6 13:49:16 -1995.981366* 0.0382 FIRE: 7 13:49:16 -1995.981679* 0.0272 FIRE: 8 13:49:16 -1995.981860* 0.0155 FIRE: 9 13:49:16 -1995.981902* 0.0210 FIRE: 10 13:49:16 -1995.981907* 0.0207 FIRE: 11 13:49:16 -1995.981918* 0.0203 FIRE: 12 13:49:16 -1995.981933* 0.0196 FIRE: 13 13:49:16 -1995.981952* 0.0187 FIRE: 14 13:49:16 -1995.981974* 0.0177 FIRE: 15 13:49:16 -1995.981998* 0.0165 FIRE: 16 13:49:16 -1995.982022* 0.0151 FIRE: 17 13:49:16 -1995.982049* 0.0134 FIRE: 18 13:49:16 -1995.982077* 0.0115 FIRE: 19 13:49:16 -1995.982107* 0.0094 FIRE: 20 13:49:16 -1995.982136* 0.0084 FIRE: 21 13:49:16 -1995.982167* 0.0084 FIRE: 22 13:49:16 -1995.982200* 0.0081 FIRE: 23 13:49:16 -1995.982236* 0.0071 FIRE: 24 13:49:16 -1995.982275* 0.0055 FIRE: 25 13:49:16 -1995.982312* 0.0035 FIRE: 26 13:49:16 -1995.982339* 0.0019 FIRE: 27 13:49:16 -1995.982347* 0.0031 FIRE: 28 13:49:16 -1995.982347* 0.0030 FIRE: 29 13:49:16 -1995.982348* 0.0028 FIRE: 30 13:49:16 -1995.982349* 0.0026 FIRE: 31 13:49:16 -1995.982351* 0.0022 FIRE: 32 13:49:16 -1995.982352* 0.0019 FIRE: 33 13:49:16 -1995.982353* 0.0014 FIRE: 34 13:49:16 -1995.982354* 0.0010 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.486240 Iterations: 289 Function evaluations: 567 Current VFE: 3.48624030275937 Energy of Supercell: -2007.499999879839 Unrelaxed Cell Volume: 3677.2115357061416 Current Relaxed Cell Volume: 3675.122590140345 Current Relaxation Volume: 2.088945565796621 Current Cell: [[ 1.38025031e+01 0.00000000e+00 0.00000000e+00] [-6.90125214e+00 1.19533183e+01 0.00000000e+00] [ 4.15788880e-05 2.58005000e-05 2.22753990e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:18 -1995.983760* 0.0033 FIRE: 1 13:49:18 -1995.983761* 0.0026 FIRE: 2 13:49:18 -1995.983762* 0.0014 FIRE: 3 13:49:18 -1995.983763* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.486236 Iterations: 247 Function evaluations: 486 Current VFE: 3.486236455514927 Energy of Supercell: -2007.499999879839 Unrelaxed Cell Volume: 3677.2115357061416 Current Relaxed Cell Volume: 3675.118246663121 Current Relaxation Volume: 2.093289043020377 Current Cell: [[ 1.38024968e+01 0.00000000e+00 0.00000000e+00] [-6.90124880e+00 1.19533131e+01 0.00000000e+00] [ 1.12443602e-05 3.49888102e-05 2.22753925e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:20 -1995.983763* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.486236 Iterations: 277 Function evaluations: 533 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:23 -1995.983763* 0.0007 FIRE: 1 13:49:23 -1995.983764* 0.0006 FIRE: 2 13:49:23 -1995.983764* 0.0004 FIRE: 3 13:49:23 -1995.983764* 0.0004 FIRE: 4 13:49:23 -1995.983764* 0.0004 FIRE: 5 13:49:23 -1995.983764* 0.0004 FIRE: 6 13:49:23 -1995.983765* 0.0002 FIRE: 7 13:49:23 -1995.983765* 0.0004 FIRE: 8 13:49:23 -1995.983765* 0.0004 FIRE: 9 13:49:23 -1995.983765* 0.0003 FIRE: 10 13:49:23 -1995.983765* 0.0003 FIRE: 11 13:49:23 -1995.983765* 0.0002 FIRE: 12 13:49:23 -1995.983765* 0.0002 FIRE: 13 13:49:23 -1995.983765* 0.0001 FIRE: 14 13:49:23 -1995.983765* 0.0001 FIRE: 15 13:49:23 -1995.983765* 0.0001 FIRE: 16 13:49:23 -1995.983765* 0.0001 FIRE: 17 13:49:23 -1995.983765* 0.0001 FIRE: 18 13:49:23 -1995.983765* 0.0001 FIRE: 19 13:49:23 -1995.983765* 0.0001 FIRE: 20 13:49:23 -1995.983765* 0.0001 Optimization terminated successfully. Current function value: 3.486235 Iterations: 252 Function evaluations: 537 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.4862352601187467 Vacancy Formation Energy (unrelaxed): 3.5000015519888166 Unrelaxed Cell Volume: 3677.2115357061416 Relaxed Cell Volume: 3675.118246663121 Relaxation Volume: 2.093289043020377 Relaxed Cell Vector: [13.802496571286184, -6.901248541561678, 11.953312676580865, 6.5838725427865306e-06, -1.1885449834504948e-06, 22.27539001304055] Unrelaxed Cell Vector: [13.804999576597481, -6.902499788298741, 11.955480332566836, 0.0, 0.0, 22.280000018211293] Relaxed Cell: [[ 1.38024966e+01 0.00000000e+00 0.00000000e+00] [-6.90124854e+00 1.19533127e+01 0.00000000e+00] [ 6.58387254e-06 -1.18854498e-06 2.22753900e+01]] Unrelaxed Cell: [[13.80499958 0. 0. ] [-6.90249979 11.95548033 0. ] [ 0. 0. 22.28000002]] Supercell Size: 6 Unrelaxed Cell: [[16.56599949 0. 0. ] [-8.28299975 14.3465764 0. ] [ 0. 0. 26.73600002]] Unrelaxed Cell Vector: [16.565999491916976, -8.282999745958488, 14.346576399080204, 0.0, 0.0, 26.73600002185355] Unrelaxed Cell Energy: -3468.959999791673 Energy of Unrelaxed Cell With Vacancy: -3468.959999791673 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:25 -3457.429998* 0.1747 FIRE: 1 13:49:25 -3457.435090* 0.1266 FIRE: 2 13:49:26 -3457.440159* 0.0449 FIRE: 3 13:49:26 -3457.440782* 0.0569 FIRE: 4 13:49:26 -3457.440988* 0.0536 FIRE: 5 13:49:26 -3457.441340* 0.0473 FIRE: 6 13:49:26 -3457.441735* 0.0383 FIRE: 7 13:49:26 -3457.442067* 0.0274 FIRE: 8 13:49:26 -3457.442260* 0.0155 FIRE: 9 13:49:26 -3457.442310* 0.0207 FIRE: 10 13:49:26 -3457.442316* 0.0205 FIRE: 11 13:49:26 -3457.442328* 0.0200 FIRE: 12 13:49:26 -3457.442345* 0.0193 FIRE: 13 13:49:26 -3457.442367* 0.0184 FIRE: 14 13:49:26 -3457.442391* 0.0174 FIRE: 15 13:49:26 -3457.442418* 0.0161 FIRE: 16 13:49:26 -3457.442445* 0.0147 FIRE: 17 13:49:26 -3457.442474* 0.0130 FIRE: 18 13:49:26 -3457.442505* 0.0111 FIRE: 19 13:49:26 -3457.442537* 0.0089 FIRE: 20 13:49:26 -3457.442568* 0.0083 FIRE: 21 13:49:26 -3457.442600* 0.0083 FIRE: 22 13:49:26 -3457.442634* 0.0079 FIRE: 23 13:49:26 -3457.442671* 0.0068 FIRE: 24 13:49:26 -3457.442712* 0.0050 FIRE: 25 13:49:26 -3457.442752* 0.0035 FIRE: 26 13:49:26 -3457.442783* 0.0020 FIRE: 27 13:49:26 -3457.442800* 0.0036 FIRE: 28 13:49:26 -3457.442807* 0.0056 FIRE: 29 13:49:26 -3457.442809* 0.0054 FIRE: 30 13:49:26 -3457.442812* 0.0051 FIRE: 31 13:49:26 -3457.442816* 0.0045 FIRE: 32 13:49:26 -3457.442821* 0.0039 FIRE: 33 13:49:26 -3457.442825* 0.0031 FIRE: 34 13:49:26 -3457.442828* 0.0022 FIRE: 35 13:49:26 -3457.442831* 0.0021 FIRE: 36 13:49:26 -3457.442833* 0.0026 FIRE: 37 13:49:26 -3457.442834* 0.0028 FIRE: 38 13:49:26 -3457.442836* 0.0026 FIRE: 39 13:49:26 -3457.442837* 0.0019 FIRE: 40 13:49:26 -3457.442839* 0.0016 FIRE: 41 13:49:26 -3457.442839* 0.0014 FIRE: 42 13:49:26 -3457.442839* 0.0013 FIRE: 43 13:49:26 -3457.442839* 0.0013 FIRE: 44 13:49:26 -3457.442839* 0.0012 FIRE: 45 13:49:26 -3457.442839* 0.0012 FIRE: 46 13:49:26 -3457.442840* 0.0011 FIRE: 47 13:49:26 -3457.442840* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.486346 Iterations: 246 Function evaluations: 492 Current VFE: 3.486345839270143 Energy of Supercell: -3468.959999791673 Unrelaxed Cell Volume: 6354.221533700207 Current Relaxed Cell Volume: 6352.134952706962 Current Relaxation Volume: 2.086580993244752 Current Cell: [[ 1.65642622e+01 0.00000000e+00 0.00000000e+00] [-8.28213134e+00 1.43450716e+01 0.00000000e+00] [ 4.44064498e-05 8.31980854e-05 2.67328276e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:29 -3457.443654* 0.0030 FIRE: 1 13:49:29 -3457.443655* 0.0025 FIRE: 2 13:49:29 -3457.443656* 0.0015 FIRE: 3 13:49:29 -3457.443657* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.486343 Iterations: 290 Function evaluations: 551 Current VFE: 3.4863425961671055 Energy of Supercell: -3468.959999791673 Unrelaxed Cell Volume: 6354.221533700207 Current Relaxed Cell Volume: 6352.131130631343 Current Relaxation Volume: 2.0904030688643616 Current Cell: [[ 1.65642596e+01 0.00000000e+00 0.00000000e+00] [-8.28212965e+00 1.43450691e+01 0.00000000e+00] [ 1.13556802e-06 6.44397646e-07 2.67328205e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:33 -3457.443657* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.486343 Iterations: 163 Function evaluations: 357 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:35 -3457.443657* 0.0008 FIRE: 1 13:49:35 -3457.443657* 0.0007 FIRE: 2 13:49:35 -3457.443658* 0.0005 FIRE: 3 13:49:35 -3457.443658* 0.0004 FIRE: 4 13:49:35 -3457.443658* 0.0003 FIRE: 5 13:49:35 -3457.443658* 0.0002 FIRE: 6 13:49:35 -3457.443658* 0.0002 FIRE: 7 13:49:36 -3457.443658* 0.0002 FIRE: 8 13:49:36 -3457.443658* 0.0002 FIRE: 9 13:49:36 -3457.443658* 0.0001 FIRE: 10 13:49:36 -3457.443658* 0.0001 FIRE: 11 13:49:36 -3457.443658* 0.0001 FIRE: 12 13:49:36 -3457.443658* 0.0001 FIRE: 13 13:49:36 -3457.443658* 0.0001 FIRE: 14 13:49:36 -3457.443658* 0.0001 FIRE: 15 13:49:36 -3457.443658* 0.0000 FIRE: 16 13:49:36 -3457.443658* 0.0001 FIRE: 17 13:49:36 -3457.443658* 0.0001 FIRE: 18 13:49:36 -3457.443658* 0.0001 FIRE: 19 13:49:36 -3457.443658* 0.0001 FIRE: 20 13:49:36 -3457.443658* 0.0001 Optimization terminated successfully. Current function value: 3.486341 Iterations: 215 Function evaluations: 480 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.486341411194644 Vacancy Formation Energy (unrelaxed): 3.500001551979949 Unrelaxed Cell Volume: 6354.221533700207 Relaxed Cell Volume: 6352.131130631343 Relaxation Volume: 2.0904030688643616 Relaxed Cell Vector: [16.564258861603925, -8.282129316318207, 14.345069046778907, 1.1368786448473744e-06, 6.607389268557202e-07, 26.732816457331957] Unrelaxed Cell Vector: [16.565999491916976, -8.282999745958488, 14.346576399080204, 0.0, 0.0, 26.73600002185355] Relaxed Cell: [[ 1.65642589e+01 0.00000000e+00 0.00000000e+00] [-8.28212932e+00 1.43450690e+01 0.00000000e+00] [ 1.13687864e-06 6.60738927e-07 2.67328165e+01]] Unrelaxed Cell: [[16.56599949 0. 0. ] [-8.28299975 14.3465764 0. ] [ 0. 0. 26.73600002]] Supercell Size: 7 Unrelaxed Cell: [[19.32699941 0. 0. ] [-9.6634997 16.73767247 0. ] [ 0. 0. 31.19200003]] Unrelaxed Cell Vector: [19.326999407236475, -9.663499703618237, 16.737672465593572, 0.0, 0.0, 31.19200002549581] Unrelaxed Cell Energy: -5508.579999668042 Energy of Unrelaxed Cell With Vacancy: -5508.579999668042 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:40 -5497.049998* 0.1747 FIRE: 1 13:49:40 -5497.055090* 0.1266 FIRE: 2 13:49:40 -5497.060164* 0.0449 FIRE: 3 13:49:40 -5497.060821* 0.0569 FIRE: 4 13:49:40 -5497.061034* 0.0536 FIRE: 5 13:49:40 -5497.061399* 0.0473 FIRE: 6 13:49:40 -5497.061814* 0.0383 FIRE: 7 13:49:41 -5497.062170* 0.0274 FIRE: 8 13:49:41 -5497.062390* 0.0156 FIRE: 9 13:49:41 -5497.062466* 0.0207 FIRE: 10 13:49:41 -5497.062472* 0.0204 FIRE: 11 13:49:41 -5497.062485* 0.0200 FIRE: 12 13:49:41 -5497.062504* 0.0193 FIRE: 13 13:49:41 -5497.062527* 0.0184 FIRE: 14 13:49:41 -5497.062554* 0.0173 FIRE: 15 13:49:41 -5497.062583* 0.0161 FIRE: 16 13:49:41 -5497.062613* 0.0147 FIRE: 17 13:49:41 -5497.062646* 0.0130 FIRE: 18 13:49:41 -5497.062682* 0.0111 FIRE: 19 13:49:41 -5497.062719* 0.0089 FIRE: 20 13:49:41 -5497.062757* 0.0084 FIRE: 21 13:49:41 -5497.062796* 0.0084 FIRE: 22 13:49:41 -5497.062836* 0.0079 FIRE: 23 13:49:41 -5497.062879* 0.0068 FIRE: 24 13:49:41 -5497.062923* 0.0050 FIRE: 25 13:49:41 -5497.062964* 0.0034 FIRE: 26 13:49:41 -5497.062992* 0.0021 FIRE: 27 13:49:41 -5497.063004* 0.0040 FIRE: 28 13:49:41 -5497.063009* 0.0060 FIRE: 29 13:49:41 -5497.063011* 0.0058 FIRE: 30 13:49:41 -5497.063015* 0.0054 FIRE: 31 13:49:41 -5497.063020* 0.0049 FIRE: 32 13:49:41 -5497.063026* 0.0042 FIRE: 33 13:49:41 -5497.063032* 0.0034 FIRE: 34 13:49:41 -5497.063038* 0.0026 FIRE: 35 13:49:41 -5497.063043* 0.0022 FIRE: 36 13:49:41 -5497.063047* 0.0028 FIRE: 37 13:49:41 -5497.063052* 0.0031 FIRE: 38 13:49:41 -5497.063057* 0.0030 FIRE: 39 13:49:41 -5497.063062* 0.0023 FIRE: 40 13:49:41 -5497.063066* 0.0014 FIRE: 41 13:49:41 -5497.063069* 0.0012 FIRE: 42 13:49:41 -5497.063069* 0.0023 FIRE: 43 13:49:41 -5497.063069* 0.0023 FIRE: 44 13:49:41 -5497.063069* 0.0022 FIRE: 45 13:49:41 -5497.063070* 0.0020 FIRE: 46 13:49:41 -5497.063070* 0.0018 FIRE: 47 13:49:41 -5497.063071* 0.0015 FIRE: 48 13:49:41 -5497.063071* 0.0013 FIRE: 49 13:49:41 -5497.063072* 0.0010 FIRE: 50 13:49:41 -5497.063073* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.486414 Iterations: 282 Function evaluations: 545 Current VFE: 3.4864135783955135 Energy of Supercell: -5508.579999668042 Unrelaxed Cell Volume: 10090.268453977662 Current Relaxed Cell Volume: 10088.181813061869 Current Relaxation Volume: 2.086640915793396 Current Cell: [[ 1.93257206e+01 0.00000000e+00 0.00000000e+00] [-9.66285992e+00 1.67365649e+01 0.00000000e+00] [ 4.67700843e-05 4.93110609e-05 3.11896772e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:48 -5497.063586* 0.0023 FIRE: 1 13:49:48 -5497.063587* 0.0019 FIRE: 2 13:49:48 -5497.063588* 0.0012 FIRE: 3 13:49:48 -5497.063589* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.486411 Iterations: 287 Function evaluations: 539 Current VFE: 3.4864109274749353 Energy of Supercell: -5508.579999668042 Unrelaxed Cell Volume: 10090.268453977662 Current Relaxed Cell Volume: 10088.178700364837 Current Relaxation Volume: 2.0897536128250067 Current Cell: [[ 1.93257191e+01 0.00000000e+00 0.00000000e+00] [-9.66286044e+00 1.67365637e+01 0.00000000e+00] [-6.53863528e-07 -1.23841011e-07 3.11896721e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:55 -5497.063589* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.486411 Iterations: 178 Function evaluations: 372 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:58 -5497.063589* 0.0008 FIRE: 1 13:49:58 -5497.063589* 0.0007 FIRE: 2 13:49:58 -5497.063589* 0.0005 FIRE: 3 13:49:58 -5497.063590* 0.0004 FIRE: 4 13:49:58 -5497.063590* 0.0004 FIRE: 5 13:49:58 -5497.063591* 0.0002 FIRE: 6 13:49:58 -5497.063591* 0.0001 FIRE: 7 13:49:58 -5497.063591* 0.0002 FIRE: 8 13:49:58 -5497.063591* 0.0003 FIRE: 9 13:49:58 -5497.063592* 0.0002 FIRE: 10 13:49:58 -5497.063592* 0.0002 FIRE: 11 13:49:58 -5497.063592* 0.0002 FIRE: 12 13:49:58 -5497.063592* 0.0002 FIRE: 13 13:49:58 -5497.063592* 0.0001 FIRE: 14 13:49:58 -5497.063592* 0.0001 FIRE: 15 13:49:58 -5497.063592* 0.0001 FIRE: 16 13:49:58 -5497.063592* 0.0001 FIRE: 17 13:49:58 -5497.063592* 0.0001 FIRE: 18 13:49:58 -5497.063592* 0.0000 FIRE: 19 13:49:58 -5497.063592* 0.0000 FIRE: 20 13:49:58 -5497.063592* 0.0001 Optimization terminated successfully. Current function value: 3.486408 Iterations: 212 Function evaluations: 476 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.4864079577846496 Vacancy Formation Energy (unrelaxed): 3.500001551954483 Unrelaxed Cell Volume: 10090.268453977662 Relaxed Cell Volume: 10088.178700364837 Relaxation Volume: 2.0897536128250067 Relaxed Cell Vector: [19.325719630131623, -9.662859793292217, 16.73656379515049, -6.707050594822521e-07, -1.2286442782629956e-07, 31.189668035595453] Unrelaxed Cell Vector: [19.326999407236475, -9.663499703618237, 16.737672465593572, 0.0, 0.0, 31.19200002549581] Relaxed Cell: [[ 1.93257196e+01 0.00000000e+00 0.00000000e+00] [-9.66285979e+00 1.67365638e+01 0.00000000e+00] [-6.70705059e-07 -1.22864428e-07 3.11896680e+01]] Unrelaxed Cell: [[19.32699941 0. 0. ] [-9.6634997 16.73767247 0. ] [ 0. 0. 31.19200003]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.5000015519888166, 3.500001551979949, 3.500001551954483] Formation Energy By Size: [3.4862352601187467, 3.486341411194644, 3.4864079577846496] Relaxation Volume By Size: [2.093289043020377, 2.0904030688643616, 2.0897536128250067] [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: [3.50000155 3.50000155] Fitting Results: (array([3.50000155e+00, 2.63094355e-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: [3.48623526 3.48634141] Fitting Results: (array([ 3.48648722, -0.03149537]), 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: [2.09328904 2.09040307] Fitting Results: (array([2.08643882, 0.85627805]), 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: [3.50000155 3.50000155] Fitting Results: (array([3.50000155e+00, 1.48558945e-08]), 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: [3.48634141 3.48640796] Fitting Results: (array([ 3.48652114, -0.03882129]), 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: [2.09040307 2.08975361] Fitting Results: (array([2.08864903, 0.37887322]), 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: [3.50000155 3.50000155 3.50000155] Fitting Results: (array([3.50000155e+00, 6.17945771e-09]), array([1.24244745e-22]), 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: [3.48623526 3.48634141 3.48640796] Fitting Results: (array([ 3.48650243, -0.03362182]), array([4.46170166e-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: [2.09328904 2.09040307 2.08975361] Fitting Results: (array([2.08742965, 0.71770462]), array([1.89474317e-07]), 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: [3.50000155 3.50000155 3.50000155] Fitting Results: (array([ 3.50000155e+00, 8.04223403e-08, -3.16498438e-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: [3.48623526 3.48634141 3.48640796] Fitting Results: (array([ 3.4865567 , -0.0781122 , 0.18966309]), 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: [2.09328904 2.09040307 2.08975361] Fitting Results: (array([ 2.09096618, -2.1815809 , 12.35969437]), 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: [3.50000155 3.50000155 3.50000155] Fitting Results: (array([ 3.50000155e+00, 4.47655894e-08, -7.41953487e-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: [3.48623526 3.48634141 3.48640796] Fitting Results: (array([ 3.48654694, -0.05674473, 0.44461891]), 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: [2.09328904 2.09040307 2.08975361] Fitting Results: (array([ 2.09033036, -0.7891363 , 28.97429253]), 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: [3.50000155 3.50000155 3.50000155] Fitting Results: (array([ 3.50000155e+00, 3.29970575e-08, -2.40435330e-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: [3.48623526 3.48634141 3.48640796] Fitting Results: (array([ 3.48654059, -0.04969239, 1.44081935]), 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: [2.09328904 2.09040307 2.08975361] Fitting Results: (array([ 2.08991635, -0.32955912, 93.89326556]), 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: [[3.500001551967769, 3.500001551911172], [3.5000015519423977], [3.5000015518518346], [3.5000015518681162], [3.5000015518787193]] Formation Energy Fits By Size: [[3.486487223112085, 3.486521139386549], [3.486502427695573], [3.4865566967710664], [3.4865469399374325], [3.4865405867916324]] Relaxation Volume Fits By Size: [[2.0864388186500546, 2.088649026175396], [2.0874296493168236], [2.0909661792261547], [2.0903303597718237], [2.089916347004146]] [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" 3.500001551911172 "source-unit" "eV" "source-std-uncert-value" 2.969690286274092e-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" [ "hcp" ] } "host-a" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "host-b" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "host-c" { "source-value" 4.4560000036422585 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Re" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.029999999518907 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.4560000036422585 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Re" ] } } { "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" 3.486521139386549 "source-unit" "eV" "source-std-uncert-value" 3.568118067130021e-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" [ "hcp" ] } "host-a" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "host-b" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "host-c" { "source-value" 4.4560000036422585 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Re" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.029999999518907 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.4560000036422585 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Re" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.088649026175396 "source-unit" "angstrom^3" "source-std-uncert-value" 0.002516916666700912 } "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" [ "hcp" ] } "host-a" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "host-b" { "source-value" 2.760999915319496 "source-unit" "angstrom" } "host-c" { "source-value" 4.4560000036422585 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Re" ] } } ]