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: K bcc Morse_Shifted_GirifalcoWeizer_1959LowCutoff_K__MO_749732139672_004 [5.334010653197765] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[26.67005327 0. 0. ] [ 0. 26.67005327 0. ] [ 0. 0. 26.67005327]] Unrelaxed Cell Vector: [26.670053265988827, 0.0, 26.670053265988827, 0.0, 0.0, 26.670053265988827] Unrelaxed Cell Energy: -208.8002430729389 Energy of Unrelaxed Cell With Vacancy: -208.8002430729389 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:44 -207.129841* 0.1791 FIRE: 1 18:56:44 -207.132686* 0.1780 FIRE: 2 18:56:44 -207.138299* 0.1760 FIRE: 3 18:56:44 -207.146528* 0.1729 FIRE: 4 18:56:44 -207.157150* 0.1688 FIRE: 5 18:56:44 -207.169885* 0.1638 FIRE: 6 18:56:44 -207.184398* 0.1579 FIRE: 7 18:56:44 -207.200317* 0.1511 FIRE: 8 18:56:44 -207.219085* 0.1427 FIRE: 9 18:56:44 -207.240588* 0.1323 FIRE: 10 18:56:44 -207.264421* 0.1198 FIRE: 11 18:56:44 -207.289804* 0.1048 FIRE: 12 18:56:44 -207.315564* 0.0874 FIRE: 13 18:56:44 -207.340346* 0.0688 FIRE: 14 18:56:44 -207.363078* 0.0471 FIRE: 15 18:56:44 -207.382793* 0.0602 FIRE: 16 18:56:44 -207.399978* 0.0704 FIRE: 17 18:56:44 -207.416282* 0.0741 FIRE: 18 18:56:44 -207.433084* 0.0692 FIRE: 19 18:56:44 -207.450120* 0.0547 FIRE: 20 18:56:44 -207.465266* 0.0391 FIRE: 21 18:56:44 -207.476946* 0.0343 FIRE: 22 18:56:44 -207.485230* 0.0248 FIRE: 23 18:56:44 -207.490522* 0.0322 FIRE: 24 18:56:44 -207.492074* 0.0307 FIRE: 25 18:56:44 -207.494973* 0.0278 FIRE: 26 18:56:44 -207.498845* 0.0236 FIRE: 27 18:56:44 -207.503212* 0.0185 FIRE: 28 18:56:44 -207.507580* 0.0131 FIRE: 29 18:56:44 -207.511521* 0.0124 FIRE: 30 18:56:44 -207.514746* 0.0112 FIRE: 31 18:56:44 -207.517345* 0.0090 FIRE: 32 18:56:44 -207.519116* 0.0081 FIRE: 33 18:56:44 -207.520016* 0.0099 FIRE: 34 18:56:44 -207.520118* 0.0093 FIRE: 35 18:56:44 -207.520205* 0.0091 FIRE: 36 18:56:44 -207.520373* 0.0087 FIRE: 37 18:56:44 -207.520611* 0.0081 FIRE: 38 18:56:44 -207.520903* 0.0073 FIRE: 39 18:56:44 -207.521229* 0.0065 FIRE: 40 18:56:44 -207.521570* 0.0060 FIRE: 41 18:56:44 -207.521906* 0.0055 FIRE: 42 18:56:44 -207.522251* 0.0052 FIRE: 43 18:56:44 -207.522580* 0.0049 FIRE: 44 18:56:44 -207.522868* 0.0043 FIRE: 45 18:56:44 -207.523099* 0.0035 FIRE: 46 18:56:44 -207.523274* 0.0025 FIRE: 47 18:56:44 -207.523416* 0.0030 FIRE: 48 18:56:44 -207.523557* 0.0032 FIRE: 49 18:56:44 -207.523720* 0.0030 FIRE: 50 18:56:44 -207.523911* 0.0038 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.440825 Iterations: 181 Function evaluations: 399 Current VFE: 0.4408245847374701 Energy of Supercell: -208.8002430729389 Unrelaxed Cell Volume: 18970.18862574682 Current Relaxed Cell Volume: 18945.43177515811 Current Relaxation Volume: 24.756850588710222 Current Cell: [[ 2.66584475e+01 0.00000000e+00 0.00000000e+00] [ 7.00790335e-05 2.66584467e+01 0.00000000e+00] [-2.47136389e-05 8.79419583e-05 2.66584449e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:53 -207.524218* 0.0037 FIRE: 1 18:56:53 -207.524222* 0.0037 FIRE: 2 18:56:53 -207.524230* 0.0037 FIRE: 3 18:56:53 -207.524243* 0.0036 FIRE: 4 18:56:53 -207.524260* 0.0035 FIRE: 5 18:56:53 -207.524280* 0.0034 FIRE: 6 18:56:53 -207.524303* 0.0032 FIRE: 7 18:56:53 -207.524328* 0.0031 FIRE: 8 18:56:53 -207.524359* 0.0029 FIRE: 9 18:56:53 -207.524395* 0.0026 FIRE: 10 18:56:53 -207.524436* 0.0023 FIRE: 11 18:56:53 -207.524480* 0.0019 FIRE: 12 18:56:53 -207.524527* 0.0015 FIRE: 13 18:56:53 -207.524574* 0.0012 FIRE: 14 18:56:53 -207.524616* 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.440426 Iterations: 168 Function evaluations: 361 Current VFE: 0.4404261310971549 Energy of Supercell: -208.8002430729389 Unrelaxed Cell Volume: 18970.18862574682 Current Relaxed Cell Volume: 18945.57281069347 Current Relaxation Volume: 24.61581505335198 Current Cell: [[ 2.66585138e+01 0.00000000e+00 0.00000000e+00] [ 7.08958964e-05 2.66585138e+01 0.00000000e+00] [-2.53730320e-05 8.63789563e-05 2.66585100e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:59 -207.524616* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.440426 Iterations: 222 Function evaluations: 457 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:06 -207.524616* 0.0010 FIRE: 1 18:57:06 -207.524617* 0.0010 FIRE: 2 18:57:06 -207.524618* 0.0009 FIRE: 3 18:57:06 -207.524619* 0.0009 FIRE: 4 18:57:06 -207.524621* 0.0009 FIRE: 5 18:57:06 -207.524624* 0.0009 FIRE: 6 18:57:06 -207.524627* 0.0009 FIRE: 7 18:57:06 -207.524630* 0.0009 FIRE: 8 18:57:06 -207.524635* 0.0009 FIRE: 9 18:57:06 -207.524640* 0.0008 FIRE: 10 18:57:06 -207.524646* 0.0008 FIRE: 11 18:57:06 -207.524653* 0.0008 FIRE: 12 18:57:06 -207.524662* 0.0007 FIRE: 13 18:57:07 -207.524672* 0.0007 FIRE: 14 18:57:07 -207.524682* 0.0006 FIRE: 15 18:57:07 -207.524694* 0.0006 FIRE: 16 18:57:07 -207.524706* 0.0006 FIRE: 17 18:57:07 -207.524718* 0.0006 FIRE: 18 18:57:07 -207.524730* 0.0006 FIRE: 19 18:57:07 -207.524743* 0.0006 FIRE: 20 18:57:07 -207.524754* 0.0006 Optimization terminated successfully. Current function value: 0.440288 Iterations: 293 Function evaluations: 586 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.44028813180514703 Vacancy Formation Energy (unrelaxed): 0.8352009722920002 Unrelaxed Cell Volume: 18970.18862574682 Relaxed Cell Volume: 18945.57281069347 Relaxation Volume: 24.61581505335198 Relaxed Cell Vector: [26.658531539354858, 6.3700093926418225e-06, 26.65853661052165, -5.0773243184109606e-05, 1.4094600677212168e-05, 26.658537344078727] Unrelaxed Cell Vector: [26.670053265988827, 0.0, 26.670053265988827, 0.0, 0.0, 26.670053265988827] Relaxed Cell: [[ 2.66585315e+01 0.00000000e+00 0.00000000e+00] [ 6.37000939e-06 2.66585366e+01 0.00000000e+00] [-5.07732432e-05 1.40946007e-05 2.66585373e+01]] Unrelaxed Cell: [[26.67005327 0. 0. ] [ 0. 26.67005327 0. ] [ 0. 0. 26.67005327]] Supercell Size: 6 Unrelaxed Cell: [[32.00406392 0. 0. ] [ 0. 32.00406392 0. ] [ 0. 0. 32.00406392]] Unrelaxed Cell Vector: [32.00406391918659, 0.0, 32.00406391918659, 0.0, 0.0, 32.00406391918659] Unrelaxed Cell Energy: -360.80682002996633 Energy of Unrelaxed Cell With Vacancy: -360.80682002996633 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:24 -359.136418* 0.1791 FIRE: 1 18:57:24 -359.139264* 0.1780 FIRE: 2 18:57:24 -359.144879* 0.1760 FIRE: 3 18:57:24 -359.153111* 0.1729 FIRE: 4 18:57:24 -359.163738* 0.1688 FIRE: 5 18:57:24 -359.176478* 0.1638 FIRE: 6 18:57:24 -359.190998* 0.1579 FIRE: 7 18:57:24 -359.206927* 0.1511 FIRE: 8 18:57:24 -359.225706* 0.1427 FIRE: 9 18:57:24 -359.247226* 0.1323 FIRE: 10 18:57:24 -359.271081* 0.1198 FIRE: 11 18:57:24 -359.296491* 0.1048 FIRE: 12 18:57:25 -359.322284* 0.0874 FIRE: 13 18:57:25 -359.347120* 0.0688 FIRE: 14 18:57:25 -359.369884* 0.0471 FIRE: 15 18:57:25 -359.389608* 0.0603 FIRE: 16 18:57:25 -359.406755* 0.0705 FIRE: 17 18:57:25 -359.422848* 0.0743 FIRE: 18 18:57:25 -359.439403* 0.0694 FIRE: 19 18:57:25 -359.456194* 0.0549 FIRE: 20 18:57:25 -359.471189* 0.0394 FIRE: 21 18:57:25 -359.482874* 0.0346 FIRE: 22 18:57:25 -359.491151* 0.0252 FIRE: 23 18:57:25 -359.496050* 0.0324 FIRE: 24 18:57:25 -359.497585* 0.0309 FIRE: 25 18:57:25 -359.500456* 0.0280 FIRE: 26 18:57:25 -359.504300* 0.0238 FIRE: 27 18:57:26 -359.508658* 0.0187 FIRE: 28 18:57:26 -359.513055* 0.0135 FIRE: 29 18:57:26 -359.517087* 0.0128 FIRE: 30 18:57:26 -359.520488* 0.0115 FIRE: 31 18:57:26 -359.523397* 0.0093 FIRE: 32 18:57:26 -359.525641* 0.0080 FIRE: 33 18:57:26 -359.527173* 0.0100 FIRE: 34 18:57:26 -359.528015* 0.0095 FIRE: 35 18:57:26 -359.528266* 0.0107 FIRE: 36 18:57:26 -359.528391* 0.0105 FIRE: 37 18:57:26 -359.528632* 0.0103 FIRE: 38 18:57:26 -359.528976* 0.0099 FIRE: 39 18:57:26 -359.529401* 0.0094 FIRE: 40 18:57:26 -359.529884* 0.0088 FIRE: 41 18:57:26 -359.530396* 0.0081 FIRE: 42 18:57:26 -359.530912* 0.0073 FIRE: 43 18:57:26 -359.531456* 0.0063 FIRE: 44 18:57:26 -359.531991* 0.0051 FIRE: 45 18:57:26 -359.532475* 0.0040 FIRE: 46 18:57:26 -359.532869* 0.0032 FIRE: 47 18:57:26 -359.533160* 0.0034 FIRE: 48 18:57:26 -359.533381* 0.0037 FIRE: 49 18:57:26 -359.533597* 0.0037 FIRE: 50 18:57:26 -359.533884* 0.0041 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.437496 Iterations: 198 Function evaluations: 423 Current VFE: 0.4374955509013603 Energy of Supercell: -360.80682002996633 Unrelaxed Cell Volume: 32780.48594529048 Current Relaxed Cell Volume: 32751.789458750718 Current Relaxation Volume: 28.69648653976037 Current Cell: [[ 3.19947282e+01 0.00000000e+00 0.00000000e+00] [ 1.24574263e-04 3.19947192e+01 0.00000000e+00] [ 6.71097195e-05 -6.37548031e-05 3.19947194e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:15 -359.534124* 0.0041 FIRE: 1 18:58:15 -359.534131* 0.0040 FIRE: 2 18:58:15 -359.534146* 0.0040 FIRE: 3 18:58:15 -359.534168* 0.0039 FIRE: 4 18:58:15 -359.534197* 0.0038 FIRE: 5 18:58:16 -359.534232* 0.0037 FIRE: 6 18:58:16 -359.534273* 0.0036 FIRE: 7 18:58:16 -359.534318* 0.0034 FIRE: 8 18:58:16 -359.534374* 0.0032 FIRE: 9 18:58:16 -359.534439* 0.0030 FIRE: 10 18:58:16 -359.534516* 0.0027 FIRE: 11 18:58:16 -359.534602* 0.0025 FIRE: 12 18:58:16 -359.534697* 0.0023 FIRE: 13 18:58:16 -359.534796* 0.0021 FIRE: 14 18:58:16 -359.534894* 0.0018 FIRE: 15 18:58:16 -359.534985* 0.0015 FIRE: 16 18:58:16 -359.535062* 0.0012 FIRE: 17 18:58:16 -359.535120* 0.0012 FIRE: 18 18:58:16 -359.535163* 0.0018 FIRE: 19 18:58:16 -359.535199* 0.0022 FIRE: 20 18:58:16 -359.535242* 0.0023 FIRE: 21 18:58:16 -359.535303* 0.0023 FIRE: 22 18:58:16 -359.535387* 0.0019 FIRE: 23 18:58:16 -359.535479* 0.0013 FIRE: 24 18:58:16 -359.535547* 0.0006 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.436072 Iterations: 336 Function evaluations: 607 Current VFE: 0.4360719720619386 Energy of Supercell: -360.80682002996633 Unrelaxed Cell Volume: 32780.48594529048 Current Relaxed Cell Volume: 32751.866550408904 Current Relaxation Volume: 28.619394881574408 Current Cell: [[3.19947460e+01 0.00000000e+00 0.00000000e+00] [3.61747810e-06 3.19947468e+01 0.00000000e+00] [7.43740025e-07 4.37347111e-07 3.19947493e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:18 -359.535547* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.436072 Iterations: 128 Function evaluations: 303 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:45 -359.535547* 0.0006 FIRE: 1 18:59:45 -359.535547* 0.0006 FIRE: 2 18:59:45 -359.535548* 0.0006 FIRE: 3 18:59:45 -359.535548* 0.0006 FIRE: 4 18:59:45 -359.535549* 0.0006 FIRE: 5 18:59:45 -359.535550* 0.0006 FIRE: 6 18:59:45 -359.535551* 0.0006 FIRE: 7 18:59:45 -359.535552* 0.0005 FIRE: 8 18:59:45 -359.535554* 0.0005 FIRE: 9 18:59:45 -359.535555* 0.0005 FIRE: 10 18:59:45 -359.535557* 0.0005 FIRE: 11 18:59:45 -359.535560* 0.0004 FIRE: 12 18:59:46 -359.535562* 0.0004 FIRE: 13 18:59:46 -359.535564* 0.0003 FIRE: 14 18:59:46 -359.535567* 0.0003 FIRE: 15 18:59:46 -359.535569* 0.0002 FIRE: 16 18:59:46 -359.535570* 0.0002 FIRE: 17 18:59:46 -359.535570* 0.0001 FIRE: 18 18:59:46 -359.535570* 0.0001 FIRE: 19 18:59:46 -359.535570* 0.0001 FIRE: 20 18:59:46 -359.535570* 0.0001 Optimization terminated successfully. Current function value: 0.436049 Iterations: 193 Function evaluations: 461 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.43604858812278735 Vacancy Formation Energy (unrelaxed): 0.8352009722908065 Unrelaxed Cell Volume: 32780.48594529048 Relaxed Cell Volume: 32751.866550408904 Relaxation Volume: 28.619394881574408 Relaxed Cell Vector: [31.9947336683033, 3.663878028995052e-06, 31.994734908891274, 7.634412252481287e-07, 4.329949356191423e-07, 31.994735314640863] Unrelaxed Cell Vector: [32.00406391918659, 0.0, 32.00406391918659, 0.0, 0.0, 32.00406391918659] Relaxed Cell: [[3.19947337e+01 0.00000000e+00 0.00000000e+00] [3.66387803e-06 3.19947349e+01 0.00000000e+00] [7.63441225e-07 4.32994936e-07 3.19947353e+01]] Unrelaxed Cell: [[32.00406392 0. 0. ] [ 0. 32.00406392 0. ] [ 0. 0. 32.00406392]] Supercell Size: 7 Unrelaxed Cell: [[37.33807457 0. 0. ] [ 0. 37.33807457 0. ] [ 0. 0. 37.33807457]] Unrelaxed Cell Vector: [37.33807457238436, 0.0, 37.33807457238436, 0.0, 0.0, 37.33807457238436] Unrelaxed Cell Energy: -572.9478669921631 Energy of Unrelaxed Cell With Vacancy: -572.9478669921631 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:11 -571.277465* 0.1791 FIRE: 1 19:00:11 -571.280311* 0.1780 FIRE: 2 19:00:11 -571.285926* 0.1760 FIRE: 3 19:00:11 -571.294158* 0.1729 FIRE: 4 19:00:11 -571.304785* 0.1688 FIRE: 5 19:00:11 -571.317525* 0.1638 FIRE: 6 19:00:11 -571.332046* 0.1579 FIRE: 7 19:00:11 -571.347975* 0.1511 FIRE: 8 19:00:11 -571.366755* 0.1427 FIRE: 9 19:00:11 -571.388276* 0.1323 FIRE: 10 19:00:11 -571.412133* 0.1198 FIRE: 11 19:00:11 -571.437546* 0.1048 FIRE: 12 19:00:11 -571.463346* 0.0874 FIRE: 13 19:00:11 -571.488199* 0.0688 FIRE: 14 19:00:11 -571.510983* 0.0471 FIRE: 15 19:00:11 -571.530735* 0.0603 FIRE: 16 19:00:11 -571.547919* 0.0705 FIRE: 17 19:00:11 -571.564102* 0.0743 FIRE: 18 19:00:11 -571.580685* 0.0694 FIRE: 19 19:00:11 -571.597448* 0.0549 FIRE: 20 19:00:11 -571.612355* 0.0393 FIRE: 21 19:00:11 -571.623907* 0.0345 FIRE: 22 19:00:11 -571.632067* 0.0252 FIRE: 23 19:00:11 -571.636883* 0.0323 FIRE: 24 19:00:11 -571.638431* 0.0308 FIRE: 25 19:00:11 -571.641324* 0.0279 FIRE: 26 19:00:11 -571.645196* 0.0237 FIRE: 27 19:00:11 -571.649582* 0.0186 FIRE: 28 19:00:11 -571.654001* 0.0135 FIRE: 29 19:00:11 -571.658043* 0.0128 FIRE: 30 19:00:11 -571.661436* 0.0116 FIRE: 31 19:00:12 -571.664315* 0.0094 FIRE: 32 19:00:12 -571.666508* 0.0080 FIRE: 33 19:00:12 -571.667992* 0.0100 FIRE: 34 19:00:12 -571.668837* 0.0095 FIRE: 35 19:00:12 -571.669213* 0.0098 FIRE: 36 19:00:12 -571.669346* 0.0105 FIRE: 37 19:00:12 -571.669609* 0.0103 FIRE: 38 19:00:12 -571.669986* 0.0100 FIRE: 39 19:00:12 -571.670454* 0.0095 FIRE: 40 19:00:12 -571.670985* 0.0089 FIRE: 41 19:00:12 -571.671552* 0.0082 FIRE: 42 19:00:12 -571.672124* 0.0074 FIRE: 43 19:00:12 -571.672731* 0.0064 FIRE: 44 19:00:12 -571.673337* 0.0052 FIRE: 45 19:00:12 -571.673899* 0.0039 FIRE: 46 19:00:12 -571.674383* 0.0031 FIRE: 47 19:00:12 -571.674785* 0.0036 FIRE: 48 19:00:12 -571.675143* 0.0041 FIRE: 49 19:00:12 -571.675528* 0.0043 FIRE: 50 19:00:13 -571.676015* 0.0042 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.436500 Iterations: 256 Function evaluations: 512 Current VFE: 0.4365003527271938 Energy of Supercell: -572.9478669921631 Unrelaxed Cell Volume: 52054.19758904924 Current Relaxed Cell Volume: 52025.514249131025 Current Relaxation Volume: 28.683339918214187 Current Cell: [[ 3.73312144e+01 0.00000000e+00 0.00000000e+00] [-6.95168754e-07 3.73312119e+01 0.00000000e+00] [ 6.02516800e-05 2.85192918e-05 3.73312193e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:44 -571.676166* 0.0042 FIRE: 1 19:00:44 -571.676174* 0.0041 FIRE: 2 19:00:44 -571.676191* 0.0041 FIRE: 3 19:00:44 -571.676217* 0.0040 FIRE: 4 19:00:44 -571.676250* 0.0040 FIRE: 5 19:00:44 -571.676291* 0.0039 FIRE: 6 19:00:44 -571.676338* 0.0039 FIRE: 7 19:00:44 -571.676391* 0.0038 FIRE: 8 19:00:44 -571.676456* 0.0037 FIRE: 9 19:00:45 -571.676534* 0.0036 FIRE: 10 19:00:45 -571.676625* 0.0034 FIRE: 11 19:00:45 -571.676729* 0.0032 FIRE: 12 19:00:45 -571.676845* 0.0030 FIRE: 13 19:00:45 -571.676970* 0.0027 FIRE: 14 19:00:45 -571.677101* 0.0024 FIRE: 15 19:00:45 -571.677231* 0.0020 FIRE: 16 19:00:45 -571.677355* 0.0017 FIRE: 17 19:00:45 -571.677472* 0.0015 FIRE: 18 19:00:45 -571.677583* 0.0019 FIRE: 19 19:00:45 -571.677699* 0.0023 FIRE: 20 19:00:45 -571.677831* 0.0026 FIRE: 21 19:00:45 -571.677989* 0.0025 FIRE: 22 19:00:45 -571.678171* 0.0021 FIRE: 23 19:00:45 -571.678354* 0.0013 FIRE: 24 19:00:45 -571.678501* 0.0007 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.434165 Iterations: 171 Function evaluations: 376 Current VFE: 0.4341653487193753 Energy of Supercell: -572.9478669921631 Unrelaxed Cell Volume: 52054.19758904924 Current Relaxed Cell Volume: 52025.4845255273 Current Relaxation Volume: 28.71306352193642 Current Cell: [[ 3.73312153e+01 0.00000000e+00 0.00000000e+00] [-9.44753122e-07 3.73312054e+01 0.00000000e+00] [ 6.53975276e-06 3.57359832e-05 3.73312035e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:58 -571.678501* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.434165 Iterations: 163 Function evaluations: 357 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:01:29 -571.678501* 0.0007 FIRE: 1 19:01:29 -571.678501* 0.0007 FIRE: 2 19:01:29 -571.678502* 0.0007 FIRE: 3 19:01:29 -571.678503* 0.0007 FIRE: 4 19:01:29 -571.678504* 0.0007 FIRE: 5 19:01:29 -571.678506* 0.0007 FIRE: 6 19:01:30 -571.678508* 0.0007 FIRE: 7 19:01:30 -571.678510* 0.0007 FIRE: 8 19:01:30 -571.678512* 0.0007 FIRE: 9 19:01:30 -571.678516* 0.0007 FIRE: 10 19:01:30 -571.678519* 0.0006 FIRE: 11 19:01:30 -571.678524* 0.0006 FIRE: 12 19:01:30 -571.678529* 0.0006 FIRE: 13 19:01:30 -571.678535* 0.0005 FIRE: 14 19:01:30 -571.678541* 0.0005 FIRE: 15 19:01:30 -571.678547* 0.0004 FIRE: 16 19:01:30 -571.678554* 0.0004 FIRE: 17 19:01:30 -571.678561* 0.0003 FIRE: 18 19:01:30 -571.678568* 0.0003 FIRE: 19 19:01:30 -571.678575* 0.0003 FIRE: 20 19:01:30 -571.678582* 0.0004 Optimization terminated successfully. Current function value: 0.434084 Iterations: 220 Function evaluations: 490 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.43408434483330893 Vacancy Formation Energy (unrelaxed): 0.8352009722937055 Unrelaxed Cell Volume: 52054.19758904924 Relaxed Cell Volume: 52025.4845255273 Relaxation Volume: 28.71306352193642 Relaxed Cell Vector: [37.33119759609505, -1.0370305314221594e-06, 37.331192704646355, 6.9427407686696025e-06, 3.11433584734407e-05, 37.33120082699789] Unrelaxed Cell Vector: [37.33807457238436, 0.0, 37.33807457238436, 0.0, 0.0, 37.33807457238436] Relaxed Cell: [[ 3.73311976e+01 0.00000000e+00 0.00000000e+00] [-1.03703053e-06 3.73311927e+01 0.00000000e+00] [ 6.94274077e-06 3.11433585e-05 3.73312008e+01]] Unrelaxed Cell: [[37.33807457 0. 0. ] [ 0. 37.33807457 0. ] [ 0. 0. 37.33807457]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8352009722920002, 0.8352009722908065, 0.8352009722937055] Formation Energy By Size: [0.44028813180514703, 0.43604858812278735, 0.43408434483330893] Relaxation Volume By Size: [24.61581505335198, 28.619394881574408, 28.71306352193642] [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: [0.83520097 0.83520097] Fitting Results: (array([8.35200972e-01, 3.54140393e-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: [0.44028813 0.43604859] Fitting Results: (array([0.43022504, 1.25788659]), 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: [24.61581505 28.61939488] Fitting Results: (array([ 34.11881772, -1187.87533365]), 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: [0.83520097 0.83520097] Fitting Results: (array([ 8.35200972e-01, -1.69129237e-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: [0.43604859 0.43408434] Fitting Results: (array([0.43074358, 1.14588076]), 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: [28.61939488 28.71306352] Fitting Results: (array([ 28.87237397, -54.6434821 ]), 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: [0.83520097 0.83520097 0.83520097] Fitting Results: (array([ 8.35200972e-01, -2.39512205e-10]), array([3.47799105e-24]), 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: [0.44028813 0.43604859 0.43408434] Fitting Results: (array([0.4304575 , 1.22537533]), array([1.04293672e-08]), 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: [24.61581505 28.61939488 28.71306352] Fitting Results: (array([ 31.76684973, -858.93893184]), array([1.06761407]), 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: [0.83520097 0.83520097 0.83520097] Fitting Results: (array([ 8.35200972e-01, -1.26611837e-08, 5.29537580e-08]), 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: [0.44028813 0.43604859 0.43408434] Fitting Results: (array([0.43128722, 0.54516255, 2.89975653]), 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: [24.61581505 28.61939488 28.71306352] Fitting Results: (array([ 2.33720700e+01, 6.02319237e+03, -2.93386212e+04]), 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: [0.83520097 0.83520097 0.83520097] Fitting Results: (array([ 8.35200972e-01, -6.69540719e-09, 1.24137186e-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: [0.44028813 0.43604859 0.43408434] Fitting Results: (array([0.43113805, 0.87184945, 6.79777278]), 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: [24.61581505 28.61939488 28.71306352] Fitting Results: (array([ 2.48813360e+01, 2.71789989e+03, -6.87772503e+04]), 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: [0.83520097 0.83520097 0.83520097] Fitting Results: (array([ 8.35200972e-01, -4.72639908e-09, 4.02275421e-07]), 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: [0.44028813 0.43604859 0.43408434] Fitting Results: (array([ 0.43104092, 0.97967266, 22.02866849]), 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: [24.61581505 28.61939488 28.71306352] Fitting Results: (array([ 2.58640920e+01, 1.62698614e+03, -2.22877595e+05]), 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: [[0.835200972289167, 0.8352009722986361], [0.8352009722934121], [0.8352009723085636], [0.8352009723058396], [0.8352009723040662]] Formation Energy Fits By Size: [[0.43022503910855714, 0.43074358459293627], [0.4304575017900684], [0.4312872209878497], [0.43113804888380797], [0.43104091571930053]] Relaxation Volume Fits By Size: [[34.11881772253928, 28.872373965386775], [31.766849725660958], [23.37207002643655], [24.88133599744126], [25.864091994542463]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 0.8352009722986361 "source-unit" "eV" "source-std-uncert-value" 8.100388606635594e-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" 5.334010653197765 "source-unit" "angstrom" } "host-b" { "source-value" 5.334010653197765 "source-unit" "angstrom" } "host-c" { "source-value" 5.334010653197765 "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" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.835200972291641 "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" 5.334010653197765 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.334010653197765 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.334010653197765 "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" [ "K" ] } } { "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" 0.43074358459293627 "source-unit" "eV" "source-std-uncert-value" 0.0005496382077624725 } "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" 5.334010653197765 "source-unit" "angstrom" } "host-b" { "source-value" 5.334010653197765 "source-unit" "angstrom" } "host-c" { "source-value" 5.334010653197765 "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" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.835200972291641 "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" 5.334010653197765 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.334010653197765 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.334010653197765 "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" [ "K" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 28.872373965386775 "source-unit" "angstrom^3" "source-std-uncert-value" 5.500497862064494 } "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" 5.334010653197765 "source-unit" "angstrom" } "host-b" { "source-value" 5.334010653197765 "source-unit" "angstrom" } "host-c" { "source-value" 5.334010653197765 "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" [ "K" ] } } ]