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: Rb bcc Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_004 [5.7913857132196505] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[28.95692857 0. 0. ] [ 0. 28.95692857 0. ] [ 0. 0. 28.95692857]] Unrelaxed Cell Vector: [28.956928566098252, 0.0, 28.956928566098252, 0.0, 0.0, 28.956928566098252] Unrelaxed Cell Energy: -195.42362088589334 Energy of Unrelaxed Cell With Vacancy: -195.42362088589334 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:30 -193.860232* 0.1602 FIRE: 1 13:44:30 -193.862549* 0.1595 FIRE: 2 13:44:30 -193.867135* 0.1581 FIRE: 3 13:44:30 -193.873891* 0.1559 FIRE: 4 13:44:30 -193.882676* 0.1530 FIRE: 5 13:44:30 -193.893306* 0.1495 FIRE: 6 13:44:30 -193.905559* 0.1453 FIRE: 7 13:44:30 -193.919185* 0.1404 FIRE: 8 13:44:30 -193.935524* 0.1344 FIRE: 9 13:44:30 -193.954658* 0.1269 FIRE: 10 13:44:30 -193.976462* 0.1177 FIRE: 11 13:44:30 -194.000515* 0.1065 FIRE: 12 13:44:30 -194.026006* 0.0933 FIRE: 13 13:44:30 -194.051706* 0.0778 FIRE: 14 13:44:30 -194.076062* 0.0600 FIRE: 15 13:44:30 -194.097543* 0.0405 FIRE: 16 13:44:30 -194.115301* 0.0511 FIRE: 17 13:44:30 -194.129903* 0.0618 FIRE: 18 13:44:30 -194.143045* 0.0672 FIRE: 19 13:44:30 -194.156557* 0.0654 FIRE: 20 13:44:30 -194.170890* 0.0559 FIRE: 21 13:44:30 -194.185626* 0.0399 FIRE: 22 13:44:30 -194.198886* 0.0323 FIRE: 23 13:44:30 -194.209077* 0.0235 FIRE: 24 13:44:30 -194.215948* 0.0215 FIRE: 25 13:44:30 -194.220315* 0.0293 FIRE: 26 13:44:30 -194.221846* 0.0278 FIRE: 27 13:44:30 -194.224667* 0.0249 FIRE: 28 13:44:30 -194.228347* 0.0208 FIRE: 29 13:44:30 -194.232355* 0.0157 FIRE: 30 13:44:30 -194.236165* 0.0100 FIRE: 31 13:44:30 -194.239371* 0.0090 FIRE: 32 13:44:30 -194.241772* 0.0094 FIRE: 33 13:44:30 -194.243515* 0.0088 FIRE: 34 13:44:30 -194.244589* 0.0088 FIRE: 35 13:44:30 -194.245088* 0.0098 FIRE: 36 13:44:30 -194.245168* 0.0095 FIRE: 37 13:44:30 -194.245321* 0.0091 FIRE: 38 13:44:30 -194.245534* 0.0084 FIRE: 39 13:44:30 -194.245791* 0.0075 FIRE: 40 13:44:30 -194.246071* 0.0065 FIRE: 41 13:44:30 -194.246353* 0.0053 FIRE: 42 13:44:30 -194.246619* 0.0042 FIRE: 43 13:44:30 -194.246876* 0.0036 FIRE: 44 13:44:30 -194.247101* 0.0029 FIRE: 45 13:44:30 -194.247279* 0.0033 FIRE: 46 13:44:30 -194.247415* 0.0037 FIRE: 47 13:44:30 -194.247535* 0.0038 FIRE: 48 13:44:30 -194.247677* 0.0034 FIRE: 49 13:44:30 -194.247870* 0.0028 FIRE: 50 13:44:30 -194.248109* 0.0026 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.393321 Iterations: 194 Function evaluations: 420 Current VFE: 0.39332051635548737 Energy of Supercell: -195.42362088589334 Unrelaxed Cell Volume: 24280.49209027442 Current Relaxed Cell Volume: 24237.03357205637 Current Relaxation Volume: 43.458518218048994 Current Cell: [[ 2.89396432e+01 0.00000000e+00 0.00000000e+00] [ 4.83282016e-05 2.89396417e+01 0.00000000e+00] [ 1.16767465e-04 -3.21804620e-05 2.89396412e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:37 -194.248606* 0.0026 FIRE: 1 13:44:37 -194.248609* 0.0026 FIRE: 2 13:44:37 -194.248616* 0.0025 FIRE: 3 13:44:37 -194.248626* 0.0025 FIRE: 4 13:44:37 -194.248639* 0.0025 FIRE: 5 13:44:37 -194.248654* 0.0024 FIRE: 6 13:44:37 -194.248672* 0.0023 FIRE: 7 13:44:37 -194.248693* 0.0023 FIRE: 8 13:44:37 -194.248717* 0.0022 FIRE: 9 13:44:37 -194.248746* 0.0021 FIRE: 10 13:44:37 -194.248779* 0.0019 FIRE: 11 13:44:37 -194.248816* 0.0018 FIRE: 12 13:44:37 -194.248857* 0.0016 FIRE: 13 13:44:37 -194.248899* 0.0013 FIRE: 14 13:44:37 -194.248941* 0.0011 FIRE: 15 13:44:37 -194.248981* 0.0011 FIRE: 16 13:44:37 -194.249017* 0.0012 FIRE: 17 13:44:37 -194.249050* 0.0013 FIRE: 18 13:44:37 -194.249082* 0.0014 FIRE: 19 13:44:37 -194.249115* 0.0013 FIRE: 20 13:44:37 -194.249153* 0.0012 FIRE: 21 13:44:37 -194.249196* 0.0010 FIRE: 22 13:44:37 -194.249240* 0.0010 Relaxation Completed. Steps: 22 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.392687 Iterations: 201 Function evaluations: 421 Current VFE: 0.3926866015225414 Energy of Supercell: -195.42362088589334 Unrelaxed Cell Volume: 24280.49209027442 Current Relaxed Cell Volume: 24237.07840560497 Current Relaxation Volume: 43.41368466944914 Current Cell: [[ 2.89396610e+01 0.00000000e+00 0.00000000e+00] [ 5.41267298e-05 2.89396587e+01 0.00000000e+00] [ 1.26286821e-05 -4.89392626e-05 2.89396600e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:43 -194.249240* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.392687 Iterations: 252 Function evaluations: 487 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:50 -194.249240* 0.0010 FIRE: 1 13:44:50 -194.249240* 0.0010 FIRE: 2 13:44:50 -194.249241* 0.0010 FIRE: 3 13:44:50 -194.249242* 0.0010 FIRE: 4 13:44:50 -194.249243* 0.0010 FIRE: 5 13:44:50 -194.249245* 0.0009 FIRE: 6 13:44:50 -194.249247* 0.0009 FIRE: 7 13:44:50 -194.249250* 0.0009 FIRE: 8 13:44:50 -194.249253* 0.0009 FIRE: 9 13:44:50 -194.249256* 0.0008 FIRE: 10 13:44:50 -194.249260* 0.0008 FIRE: 11 13:44:50 -194.249265* 0.0007 FIRE: 12 13:44:50 -194.249270* 0.0007 FIRE: 13 13:44:50 -194.249275* 0.0006 FIRE: 14 13:44:50 -194.249281* 0.0005 FIRE: 15 13:44:50 -194.249287* 0.0005 FIRE: 16 13:44:50 -194.249292* 0.0004 FIRE: 17 13:44:50 -194.249297* 0.0004 FIRE: 18 13:44:50 -194.249301* 0.0003 FIRE: 19 13:44:50 -194.249304* 0.0003 FIRE: 20 13:44:50 -194.249307* 0.0003 Optimization terminated successfully. Current function value: 0.392620 Iterations: 190 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.3926198793256219 Vacancy Formation Energy (unrelaxed): 0.7816944835433333 Unrelaxed Cell Volume: 24280.49209027442 Relaxed Cell Volume: 24237.07840560497 Relaxation Volume: 43.41368466944914 Relaxed Cell Vector: [28.93961237871042, 5.3615825888609835e-05, 28.93961250689964, 1.2993812354175496e-05, -4.8857130937812754e-05, 28.939614907874137] Unrelaxed Cell Vector: [28.956928566098252, 0.0, 28.956928566098252, 0.0, 0.0, 28.956928566098252] Relaxed Cell: [[ 2.89396124e+01 0.00000000e+00 0.00000000e+00] [ 5.36158259e-05 2.89396125e+01 0.00000000e+00] [ 1.29938124e-05 -4.88571309e-05 2.89396149e+01]] Unrelaxed Cell: [[28.95692857 0. 0. ] [ 0. 28.95692857 0. ] [ 0. 0. 28.95692857]] Supercell Size: 6 Unrelaxed Cell: [[34.74831428 0. 0. ] [ 0. 34.74831428 0. ] [ 0. 0. 34.74831428]] Unrelaxed Cell Vector: [34.7483142793179, 0.0, 34.7483142793179, 0.0, 0.0, 34.7483142793179] Unrelaxed Cell Energy: -337.69201689090414 Energy of Unrelaxed Cell With Vacancy: -337.69201689090414 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:56 -336.128628* 0.1602 FIRE: 1 13:44:56 -336.130946* 0.1595 FIRE: 2 13:44:56 -336.135534* 0.1581 FIRE: 3 13:44:56 -336.142294* 0.1559 FIRE: 4 13:44:56 -336.151084* 0.1530 FIRE: 5 13:44:56 -336.161720* 0.1495 FIRE: 6 13:44:56 -336.173981* 0.1453 FIRE: 7 13:44:56 -336.187616* 0.1405 FIRE: 8 13:44:56 -336.203967* 0.1344 FIRE: 9 13:44:56 -336.223117* 0.1269 FIRE: 10 13:44:56 -336.244942* 0.1177 FIRE: 11 13:44:56 -336.269019* 0.1066 FIRE: 12 13:44:56 -336.294539* 0.0933 FIRE: 13 13:44:56 -336.320270* 0.0778 FIRE: 14 13:44:56 -336.344652* 0.0601 FIRE: 15 13:44:57 -336.366144* 0.0405 FIRE: 16 13:44:57 -336.383876* 0.0512 FIRE: 17 13:44:57 -336.398397* 0.0619 FIRE: 18 13:44:57 -336.411390* 0.0674 FIRE: 19 13:44:57 -336.424704* 0.0656 FIRE: 20 13:44:57 -336.438839* 0.0561 FIRE: 21 13:44:57 -336.453392* 0.0400 FIRE: 22 13:44:57 -336.466502* 0.0327 FIRE: 23 13:44:57 -336.476640* 0.0240 FIRE: 24 13:44:57 -336.483413* 0.0211 FIRE: 25 13:44:57 -336.487521* 0.0296 FIRE: 26 13:44:57 -336.489039* 0.0281 FIRE: 27 13:44:57 -336.491847* 0.0252 FIRE: 28 13:44:57 -336.495531* 0.0211 FIRE: 29 13:44:57 -336.499582* 0.0160 FIRE: 30 13:44:57 -336.503503* 0.0103 FIRE: 31 13:44:57 -336.506908* 0.0091 FIRE: 32 13:44:57 -336.509605* 0.0095 FIRE: 33 13:44:57 -336.511774* 0.0089 FIRE: 34 13:44:57 -336.513382* 0.0088 FIRE: 35 13:44:57 -336.514478* 0.0099 FIRE: 36 13:44:57 -336.515082* 0.0088 FIRE: 37 13:44:57 -336.515176* 0.0086 FIRE: 38 13:44:57 -336.515357* 0.0082 FIRE: 39 13:44:57 -336.515614* 0.0076 FIRE: 40 13:44:57 -336.515928* 0.0069 FIRE: 41 13:44:57 -336.516279* 0.0060 FIRE: 42 13:44:57 -336.516646* 0.0052 FIRE: 43 13:44:57 -336.517009* 0.0047 FIRE: 44 13:44:57 -336.517387* 0.0041 FIRE: 45 13:44:57 -336.517762* 0.0044 FIRE: 46 13:44:57 -336.518116* 0.0043 FIRE: 47 13:44:57 -336.518440* 0.0039 FIRE: 48 13:44:57 -336.518740* 0.0030 FIRE: 49 13:44:57 -336.519029* 0.0026 FIRE: 50 13:44:57 -336.519327* 0.0026 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.390706 Iterations: 180 Function evaluations: 399 Current VFE: 0.39070625485186383 Energy of Supercell: -337.69201689090414 Unrelaxed Cell Volume: 41956.690331994156 Current Relaxed Cell Volume: 41913.143713849866 Current Relaxation Volume: 43.54661814428982 Current Cell: [[ 3.47362921e+01 0.00000000e+00 0.00000000e+00] [ 9.81312598e-05 3.47362874e+01 0.00000000e+00] [-4.33825648e-05 9.06122096e-05 3.47362858e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:06 -336.519616* 0.0026 FIRE: 1 13:45:06 -336.519620* 0.0026 FIRE: 2 13:45:06 -336.519629* 0.0026 FIRE: 3 13:45:06 -336.519641* 0.0026 FIRE: 4 13:45:06 -336.519657* 0.0026 FIRE: 5 13:45:06 -336.519678* 0.0025 FIRE: 6 13:45:06 -336.519701* 0.0025 FIRE: 7 13:45:06 -336.519728* 0.0025 FIRE: 8 13:45:06 -336.519761* 0.0024 FIRE: 9 13:45:06 -336.519801* 0.0024 FIRE: 10 13:45:06 -336.519849* 0.0023 FIRE: 11 13:45:06 -336.519905* 0.0023 FIRE: 12 13:45:06 -336.519970* 0.0022 FIRE: 13 13:45:06 -336.520044* 0.0021 FIRE: 14 13:45:06 -336.520125* 0.0019 FIRE: 15 13:45:06 -336.520213* 0.0018 FIRE: 16 13:45:06 -336.520305* 0.0016 FIRE: 17 13:45:06 -336.520401* 0.0016 FIRE: 18 13:45:06 -336.520500* 0.0017 FIRE: 19 13:45:06 -336.520603* 0.0017 FIRE: 20 13:45:06 -336.520714* 0.0016 FIRE: 21 13:45:06 -336.520833* 0.0014 FIRE: 22 13:45:06 -336.520963* 0.0013 FIRE: 23 13:45:06 -336.521096* 0.0013 FIRE: 24 13:45:06 -336.521217* 0.0011 FIRE: 25 13:45:06 -336.521305* 0.0005 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.389018 Iterations: 226 Function evaluations: 455 Current VFE: 0.38901754947301015 Energy of Supercell: -337.69201689090414 Unrelaxed Cell Volume: 41956.690331994156 Current Relaxed Cell Volume: 41912.99025376256 Current Relaxation Volume: 43.7000782315954 Current Cell: [[ 3.47362465e+01 0.00000000e+00 0.00000000e+00] [ 1.85352502e-05 3.47362457e+01 0.00000000e+00] [-8.19865262e-05 4.65088676e-05 3.47362459e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:17 -336.521305* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.389018 Iterations: 230 Function evaluations: 458 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:28 -336.521305* 0.0005 FIRE: 1 13:45:28 -336.521305* 0.0005 FIRE: 2 13:45:28 -336.521305* 0.0005 FIRE: 3 13:45:28 -336.521306* 0.0005 FIRE: 4 13:45:28 -336.521306* 0.0005 FIRE: 5 13:45:28 -336.521307* 0.0005 FIRE: 6 13:45:28 -336.521307* 0.0005 FIRE: 7 13:45:28 -336.521308* 0.0005 FIRE: 8 13:45:28 -336.521309* 0.0004 FIRE: 9 13:45:28 -336.521310* 0.0004 FIRE: 10 13:45:28 -336.521311* 0.0004 FIRE: 11 13:45:28 -336.521313* 0.0003 FIRE: 12 13:45:28 -336.521315* 0.0003 FIRE: 13 13:45:28 -336.521316* 0.0003 FIRE: 14 13:45:28 -336.521318* 0.0003 FIRE: 15 13:45:28 -336.521320* 0.0003 FIRE: 16 13:45:28 -336.521322* 0.0003 FIRE: 17 13:45:28 -336.521324* 0.0002 FIRE: 18 13:45:28 -336.521326* 0.0002 FIRE: 19 13:45:28 -336.521328* 0.0002 FIRE: 20 13:45:28 -336.521331* 0.0002 Optimization terminated successfully. Current function value: 0.388992 Iterations: 288 Function evaluations: 591 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.38899165019154225 Vacancy Formation Energy (unrelaxed): 0.7816944835449249 Unrelaxed Cell Volume: 41956.690331994156 Relaxed Cell Volume: 41912.99025376256 Relaxation Volume: 43.7000782315954 Relaxed Cell Vector: [34.736234567154966, 3.433504637259152e-05, 34.736233760929345, -6.638462580810403e-06, 5.335485853763623e-06, 34.736235923452014] Unrelaxed Cell Vector: [34.7483142793179, 0.0, 34.7483142793179, 0.0, 0.0, 34.7483142793179] Relaxed Cell: [[ 3.47362346e+01 0.00000000e+00 0.00000000e+00] [ 3.43350464e-05 3.47362338e+01 0.00000000e+00] [-6.63846258e-06 5.33548585e-06 3.47362359e+01]] Unrelaxed Cell: [[34.74831428 0. 0. ] [ 0. 34.74831428 0. ] [ 0. 0. 34.74831428]] Supercell Size: 7 Unrelaxed Cell: [[40.53969999 0. 0. ] [ 0. 40.53969999 0. ] [ 0. 0. 40.53969999]] Unrelaxed Cell Vector: [40.53969999253755, 0.0, 40.53969999253755, 0.0, 0.0, 40.53969999253755] Unrelaxed Cell Energy: -536.2424157112398 Energy of Unrelaxed Cell With Vacancy: -536.2424157112398 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:42 -534.679027* 0.1602 FIRE: 1 13:45:42 -534.681345* 0.1595 FIRE: 2 13:45:42 -534.685933* 0.1581 FIRE: 3 13:45:42 -534.692693* 0.1559 FIRE: 4 13:45:42 -534.701484* 0.1530 FIRE: 5 13:45:42 -534.712119* 0.1495 FIRE: 6 13:45:43 -534.724381* 0.1453 FIRE: 7 13:45:43 -534.738017* 0.1405 FIRE: 8 13:45:43 -534.754369* 0.1344 FIRE: 9 13:45:43 -534.773520* 0.1269 FIRE: 10 13:45:43 -534.795348* 0.1177 FIRE: 11 13:45:43 -534.819428* 0.1066 FIRE: 12 13:45:43 -534.844955* 0.0933 FIRE: 13 13:45:43 -534.870696* 0.0778 FIRE: 14 13:45:43 -534.895093* 0.0601 FIRE: 15 13:45:43 -534.916608* 0.0405 FIRE: 16 13:45:43 -534.934371* 0.0512 FIRE: 17 13:45:43 -534.948930* 0.0619 FIRE: 18 13:45:43 -534.961955* 0.0674 FIRE: 19 13:45:43 -534.975274* 0.0656 FIRE: 20 13:45:43 -534.989373* 0.0561 FIRE: 21 13:45:43 -535.003840* 0.0401 FIRE: 22 13:45:43 -535.016849* 0.0326 FIRE: 23 13:45:43 -535.026840* 0.0239 FIRE: 24 13:45:43 -535.033504* 0.0213 FIRE: 25 13:45:43 -535.037603* 0.0296 FIRE: 26 13:45:43 -535.039139* 0.0281 FIRE: 27 13:45:43 -535.041976* 0.0252 FIRE: 28 13:45:43 -535.045694* 0.0210 FIRE: 29 13:45:43 -535.049777* 0.0159 FIRE: 30 13:45:43 -535.053714* 0.0103 FIRE: 31 13:45:43 -535.057117* 0.0091 FIRE: 32 13:45:43 -535.059790* 0.0096 FIRE: 33 13:45:43 -535.061920* 0.0089 FIRE: 34 13:45:43 -535.063498* 0.0088 FIRE: 35 13:45:43 -535.064612* 0.0099 FIRE: 36 13:45:43 -535.065376* 0.0088 FIRE: 37 13:45:43 -535.065792* 0.0073 FIRE: 38 13:45:43 -535.065921* 0.0072 FIRE: 39 13:45:43 -535.066170* 0.0070 FIRE: 40 13:45:43 -535.066522* 0.0068 FIRE: 41 13:45:43 -535.066954* 0.0065 FIRE: 42 13:45:43 -535.067437* 0.0061 FIRE: 43 13:45:43 -535.067942* 0.0056 FIRE: 44 13:45:43 -535.068441* 0.0051 FIRE: 45 13:45:43 -535.068956* 0.0044 FIRE: 46 13:45:43 -535.069450* 0.0036 FIRE: 47 13:45:43 -535.069898* 0.0032 FIRE: 48 13:45:43 -535.070281* 0.0024 FIRE: 49 13:45:43 -535.070588* 0.0027 FIRE: 50 13:45:43 -535.070851* 0.0030 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.389687 Iterations: 186 Function evaluations: 411 Current VFE: 0.38968696660492697 Energy of Supercell: -536.2424157112398 Unrelaxed Cell Volume: 66625.67029571284 Current Relaxed Cell Volume: 66582.05775565983 Current Relaxation Volume: 43.61254005301453 Current Cell: [[ 4.05308543e+01 0.00000000e+00 0.00000000e+00] [-2.37216592e-05 4.05308500e+01 0.00000000e+00] [ 1.06162211e-04 6.76781459e-05 4.05308529e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:58 -535.071034* 0.0030 FIRE: 1 13:45:58 -535.071039* 0.0030 FIRE: 2 13:45:58 -535.071048* 0.0030 FIRE: 3 13:45:58 -535.071062* 0.0030 FIRE: 4 13:45:58 -535.071081* 0.0030 FIRE: 5 13:45:58 -535.071103* 0.0029 FIRE: 6 13:45:58 -535.071130* 0.0029 FIRE: 7 13:45:58 -535.071160* 0.0029 FIRE: 8 13:45:58 -535.071198* 0.0028 FIRE: 9 13:45:58 -535.071243* 0.0028 FIRE: 10 13:45:58 -535.071298* 0.0027 FIRE: 11 13:45:58 -535.071363* 0.0026 FIRE: 12 13:45:58 -535.071439* 0.0025 FIRE: 13 13:45:58 -535.071525* 0.0024 FIRE: 14 13:45:58 -535.071622* 0.0022 FIRE: 15 13:45:58 -535.071727* 0.0021 FIRE: 16 13:45:58 -535.071841* 0.0019 FIRE: 17 13:45:58 -535.071960* 0.0016 FIRE: 18 13:45:58 -535.072086* 0.0016 FIRE: 19 13:45:58 -535.072220* 0.0016 FIRE: 20 13:45:58 -535.072367* 0.0016 FIRE: 21 13:45:58 -535.072530* 0.0016 FIRE: 22 13:45:58 -535.072713* 0.0015 FIRE: 23 13:45:58 -535.072911* 0.0015 FIRE: 24 13:45:58 -535.073109* 0.0012 FIRE: 25 13:45:58 -535.073278* 0.0006 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.387443 Iterations: 263 Function evaluations: 516 Current VFE: 0.3874433135522395 Energy of Supercell: -536.2424157112398 Unrelaxed Cell Volume: 66625.67029571284 Current Relaxed Cell Volume: 66581.90660512197 Current Relaxation Volume: 43.76369059087301 Current Cell: [[ 4.05308194e+01 0.00000000e+00 0.00000000e+00] [-5.52830632e-05 4.05308220e+01 0.00000000e+00] [ 1.10248580e-05 1.53968648e-05 4.05308239e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:23 -535.073278* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.387443 Iterations: 157 Function evaluations: 353 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:40 -535.073278* 0.0006 FIRE: 1 13:46:40 -535.073278* 0.0006 FIRE: 2 13:46:40 -535.073279* 0.0006 FIRE: 3 13:46:40 -535.073279* 0.0006 FIRE: 4 13:46:40 -535.073280* 0.0006 FIRE: 5 13:46:40 -535.073282* 0.0006 FIRE: 6 13:46:40 -535.073283* 0.0005 FIRE: 7 13:46:40 -535.073285* 0.0005 FIRE: 8 13:46:40 -535.073287* 0.0005 FIRE: 9 13:46:40 -535.073289* 0.0005 FIRE: 10 13:46:40 -535.073292* 0.0005 FIRE: 11 13:46:40 -535.073296* 0.0005 FIRE: 12 13:46:40 -535.073300* 0.0005 FIRE: 13 13:46:40 -535.073305* 0.0005 FIRE: 14 13:46:40 -535.073311* 0.0005 FIRE: 15 13:46:40 -535.073318* 0.0005 FIRE: 16 13:46:41 -535.073326* 0.0005 FIRE: 17 13:46:41 -535.073335* 0.0004 FIRE: 18 13:46:41 -535.073346* 0.0004 FIRE: 19 13:46:41 -535.073357* 0.0004 FIRE: 20 13:46:41 -535.073370* 0.0004 Optimization terminated successfully. Current function value: 0.387351 Iterations: 243 Function evaluations: 535 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.3873514965674758 Vacancy Formation Energy (unrelaxed): 0.7816944835536788 Unrelaxed Cell Volume: 66625.67029571284 Relaxed Cell Volume: 66581.90660512197 Relaxation Volume: 43.76369059087301 Relaxed Cell Vector: [40.53081243788277, -2.682855193776252e-06, 40.53081329542992, 1.5852547394182733e-05, 2.0680123241425347e-05, 40.530811865841386] Unrelaxed Cell Vector: [40.53969999253755, 0.0, 40.53969999253755, 0.0, 0.0, 40.53969999253755] Relaxed Cell: [[ 4.05308124e+01 0.00000000e+00 0.00000000e+00] [-2.68285519e-06 4.05308133e+01 0.00000000e+00] [ 1.58525474e-05 2.06801232e-05 4.05308119e+01]] Unrelaxed Cell: [[40.53969999 0. 0. ] [ 0. 40.53969999 0. ] [ 0. 0. 40.53969999]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.7816944835433333, 0.7816944835449249, 0.7816944835536788] Formation Energy By Size: [0.3926198793256219, 0.38899165019154225, 0.3873514965674758] Relaxation Volume By Size: [43.41368466944914, 43.7000782315954, 43.76369059087301] [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: [0.78169448 0.78169448] Fitting Results: (array([ 7.81694484e-01, -4.72233776e-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: [0.39261988 0.38899165] Fitting Results: (array([0.38400782, 1.07650755]), 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: [43.41368467 43.70007823] Fitting Results: (array([ 44.09347598, -84.97391404]), 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: [0.78169448 0.78169448] Fitting Results: (array([ 7.81694484e-01, -5.10675954e-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: [0.38899165 0.3873515 ] Fitting Results: (array([0.38456194, 0.95681655]), 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: [43.70007823 43.76369059] Fitting Results: (array([ 43.87188169, -37.10954704]), 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: [0.78169448 0.78169448 0.78169448] Fitting Results: (array([ 7.81694484e-01, -1.81749758e-09]), array([1.78557835e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.39261988 0.38899165 0.3873515 ] Fitting Results: (array([0.38425623, 1.04176556]), array([1.19096694e-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: [43.41368467 43.70007823 43.76369059] Fitting Results: (array([ 43.9941358 , -71.08061177]), array([0.00190459]), 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: [0.78169448 0.78169448 0.78169448] Fitting Results: (array([ 7.81694484e-01, -2.99627576e-08, 1.19983634e-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: [0.39261988 0.38899165 0.3873515 ] Fitting Results: (array([0.38514288, 0.31488063, 3.09872053]), 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: [43.41368467 43.70007823 43.76369059] Fitting Results: (array([ 43.63956509, 219.60029167, -1239.17672368]), 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: [0.78169448 0.78169448 0.78169448] Fitting Results: (array([ 7.81694484e-01, -1.64453875e-08, 2.81272401e-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: [0.39261988 0.38899165 0.3873515 ] Fitting Results: (array([0.38498347, 0.66398285, 7.26419542]), 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: [43.41368467 43.70007823 43.76369059] Fitting Results: (array([ 43.70331203, 79.99449791, -2904.94795505]), 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: [0.78169448 0.78169448 0.78169448] Fitting Results: (array([ 7.81694484e-01, -1.19839714e-08, 9.11483316e-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: [0.39261988 0.38899165 0.3873515 ] Fitting Results: (array([ 0.38487968, 0.77920424, 23.54014437]), 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: [43.41368467 43.70007823 43.76369059] Fitting Results: (array([ 43.74482074, 33.91752237, -9413.69144607]), 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: [[0.781694483547111, 0.7816944835685674], [0.7816944835567302], [0.7816944835910612], [0.781694483584889], [0.7816944835808703]] Formation Energy Fits By Size: [[0.3840078189634108, 0.3845619439470163], [0.3842562318480309], [0.38514288142982833], [0.3849834740254702], [0.3848796761623865]] Relaxation Volume Fits By Size: [[44.09347598179631, 43.87188169011683], [43.994135798913284], [43.639565094001235], [43.703312031790254], [43.74482074305292]] [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" 0.7816944835685674 "source-unit" "eV" "source-std-uncert-value" 9.18169847636846e-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" 5.7913857132196505 "source-unit" "angstrom" } "host-b" { "source-value" 5.7913857132196505 "source-unit" "angstrom" } "host-c" { "source-value" 5.7913857132196505 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7816944835437285 "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" 5.7913857132196505 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.7913857132196505 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.7913857132196505 "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" [ "Rb" ] } } { "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" 0.3845619439470163 "source-unit" "eV" "source-std-uncert-value" 0.0005881485506460556 } "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" 5.7913857132196505 "source-unit" "angstrom" } "host-b" { "source-value" 5.7913857132196505 "source-unit" "angstrom" } "host-c" { "source-value" 5.7913857132196505 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7816944835437285 "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" 5.7913857132196505 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.7913857132196505 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.7913857132196505 "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" [ "Rb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 43.87188169011683 "source-unit" "angstrom^3" "source-std-uncert-value" 0.23672078120902512 } "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" 5.7913857132196505 "source-unit" "angstrom" } "host-b" { "source-value" 5.7913857132196505 "source-unit" "angstrom" } "host-c" { "source-value" 5.7913857132196505 "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" [ "Rb" ] } } ]