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: Co hcp EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_001 [2.52184428368928, 4.1181544705288555] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.60922142 0. 0. ] [-6.30461071 10.91990607 0. ] [ 0. 0. 20.59077235]] Unrelaxed Cell Vector: [12.609221418446399, -6.3046107092231995, 10.919906070317433, 0.0, 0.0, 20.59077235264428] Unrelaxed Cell Energy: -1101.110758534807 Energy of Unrelaxed Cell With Vacancy: -1101.110758534807 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:59:37 -1095.249451 0.157938 FIRE: 1 13:59:37 -1095.252606 0.139540 FIRE: 2 13:59:37 -1095.257657 0.105097 FIRE: 3 13:59:37 -1095.262707 0.059255 FIRE: 4 13:59:37 -1095.266183 0.036350 FIRE: 5 13:59:37 -1095.267690 0.041843 FIRE: 6 13:59:37 -1095.268051 0.066763 FIRE: 7 13:59:37 -1095.268224 0.064574 FIRE: 8 13:59:37 -1095.268548 0.060278 FIRE: 9 13:59:37 -1095.268985 0.054037 FIRE: 10 13:59:37 -1095.269481 0.046090 FIRE: 11 13:59:37 -1095.269980 0.036757 FIRE: 12 13:59:37 -1095.270431 0.026446 FIRE: 13 13:59:37 -1095.270795 0.016865 FIRE: 14 13:59:37 -1095.271079 0.015846 FIRE: 15 13:59:37 -1095.271268 0.018440 FIRE: 16 13:59:37 -1095.271393 0.020000 FIRE: 17 13:59:37 -1095.271523 0.025197 FIRE: 18 13:59:37 -1095.271724 0.028276 FIRE: 19 13:59:37 -1095.272024 0.026649 FIRE: 20 13:59:37 -1095.272371 0.020018 FIRE: 21 13:59:37 -1095.272639 0.009698 FIRE: 22 13:59:37 -1095.272705 0.009175 FIRE: 23 13:59:37 -1095.272716 0.008689 FIRE: 24 13:59:37 -1095.272736 0.007745 FIRE: 25 13:59:37 -1095.272760 0.006398 FIRE: 26 13:59:37 -1095.272783 0.004730 FIRE: 27 13:59:37 -1095.272801 0.002854 FIRE: 28 13:59:37 -1095.272810 0.001689 FIRE: 29 13:59:37 -1095.272810 0.002656 FIRE: 30 13:59:37 -1095.272810 0.002621 FIRE: 31 13:59:37 -1095.272810 0.002552 FIRE: 32 13:59:37 -1095.272811 0.002450 FIRE: 33 13:59:37 -1095.272811 0.002315 FIRE: 34 13:59:37 -1095.272812 0.002151 FIRE: 35 13:59:37 -1095.272812 0.001959 FIRE: 36 13:59:37 -1095.272813 0.001743 FIRE: 37 13:59:37 -1095.272814 0.001479 FIRE: 38 13:59:37 -1095.272815 0.001165 FIRE: 39 13:59:37 -1095.272815 0.000800 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.419681 Iterations: 202 Function evaluations: 434 Current VFE: 0.41968142028190414 Energy of Supercell: -1101.110758534807 Unrelaxed Cell Volume: 2835.1746095604117 Current Relaxed Cell Volume: 2833.5185442463285 Current Relaxation Volume: 1.6560653140832073 Current Cell: [[ 1.25018243e+01 0.00000000e+00 0.00000000e+00] [-6.25091220e+00 1.08268971e+01 0.00000000e+00] [ 1.07618249e-04 -8.71936196e-06 2.09338284e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:59:41 -1096.286634 0.057310 FIRE: 1 13:59:41 -1096.287020 0.052325 FIRE: 2 13:59:41 -1096.287671 0.044515 FIRE: 3 13:59:41 -1096.288400 0.034906 FIRE: 4 13:59:41 -1096.289026 0.025918 FIRE: 5 13:59:41 -1096.289453 0.019944 FIRE: 6 13:59:41 -1096.289684 0.020126 FIRE: 7 13:59:41 -1096.289779 0.021851 FIRE: 8 13:59:41 -1096.289794 0.021496 FIRE: 9 13:59:41 -1096.289821 0.020791 FIRE: 10 13:59:41 -1096.289860 0.019748 FIRE: 11 13:59:41 -1096.289905 0.018380 FIRE: 12 13:59:41 -1096.289952 0.016706 FIRE: 13 13:59:41 -1096.289998 0.014751 FIRE: 14 13:59:41 -1096.290039 0.012544 FIRE: 15 13:59:41 -1096.290076 0.009865 FIRE: 16 13:59:41 -1096.290105 0.006728 FIRE: 17 13:59:41 -1096.290124 0.005139 FIRE: 18 13:59:41 -1096.290136 0.006564 FIRE: 19 13:59:41 -1096.290146 0.007305 FIRE: 20 13:59:41 -1096.290156 0.007308 FIRE: 21 13:59:41 -1096.290169 0.007059 FIRE: 22 13:59:41 -1096.290183 0.006911 FIRE: 23 13:59:41 -1096.290192 0.005197 FIRE: 24 13:59:41 -1096.290193 0.005042 FIRE: 25 13:59:41 -1096.290196 0.004737 FIRE: 26 13:59:41 -1096.290200 0.004295 FIRE: 27 13:59:41 -1096.290205 0.003734 FIRE: 28 13:59:41 -1096.290209 0.003078 FIRE: 29 13:59:41 -1096.290213 0.002355 FIRE: 30 13:59:41 -1096.290215 0.001602 FIRE: 31 13:59:41 -1096.290217 0.001231 FIRE: 32 13:59:41 -1096.290217 0.001155 FIRE: 33 13:59:41 -1096.290217 0.001130 FIRE: 34 13:59:41 -1096.290217 0.001080 FIRE: 35 13:59:41 -1096.290218 0.001007 FIRE: 36 13:59:41 -1096.290218 0.000914 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.416087 Iterations: 182 Function evaluations: 388 Current VFE: 0.4160866278132289 Energy of Supercell: -1101.110758534807 Unrelaxed Cell Volume: 2835.1746095604117 Current Relaxed Cell Volume: 2833.547006964966 Current Relaxation Volume: 1.627602595445751 Current Cell: [[ 1.25015305e+01 0.00000000e+00 0.00000000e+00] [-6.25076533e+00 1.08266430e+01 0.00000000e+00] [ 1.06080508e-04 -9.01782116e-06 2.09350218e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 13:59:44 -1096.290229 0.000959 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.416087 Iterations: 226 Function evaluations: 435 Step Time Energy fmax FIRE: 0 13:59:48 -1096.290229 0.000963 FIRE: 1 13:59:48 -1096.290229 0.000794 FIRE: 2 13:59:48 -1096.290230 0.000544 FIRE: 3 13:59:48 -1096.290230 0.000447 FIRE: 4 13:59:48 -1096.290230 0.000430 FIRE: 5 13:59:48 -1096.290230 0.000542 FIRE: 6 13:59:48 -1096.290230 0.000518 FIRE: 7 13:59:48 -1096.290230 0.000472 FIRE: 8 13:59:48 -1096.290230 0.000406 FIRE: 9 13:59:48 -1096.290230 0.000370 FIRE: 10 13:59:48 -1096.290230 0.000328 FIRE: 11 13:59:48 -1096.290230 0.000283 FIRE: 12 13:59:48 -1096.290230 0.000246 FIRE: 13 13:59:48 -1096.290230 0.000208 FIRE: 14 13:59:48 -1096.290230 0.000248 FIRE: 15 13:59:48 -1096.290230 0.000300 FIRE: 16 13:59:48 -1096.290230 0.000313 FIRE: 17 13:59:48 -1096.290230 0.000274 FIRE: 18 13:59:48 -1096.290231 0.000181 FIRE: 19 13:59:48 -1096.290231 0.000081 FIRE: 20 13:59:48 -1096.290231 0.000130 Optimization terminated successfully. Current function value: 0.416085 Iterations: 256 Function evaluations: 557 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.41608495307082194 Vacancy Formation Energy (unrelaxed): 1.4568643789639282 Unrelaxed Cell Volume: 2835.1746095604117 Relaxed Cell Volume: 2833.547006964966 Relaxation Volume: 1.627602595445751 Relaxed Cell Vector: [12.501529928694133, -6.2507651559344986, 10.826641662072937, 1.0693730452807552e-06, -1.314033152267866e-05, 20.935017696126124] Unrelaxed Cell Vector: [12.609221418446399, -6.3046107092231995, 10.919906070317433, 0.0, 0.0, 20.59077235264428] Relaxed Cell: [[ 1.25015299e+01 0.00000000e+00 0.00000000e+00] [-6.25076516e+00 1.08266417e+01 0.00000000e+00] [ 1.06937305e-06 -1.31403315e-05 2.09350177e+01]] Unrelaxed Cell: [[12.60922142 0. 0. ] [-6.30461071 10.91990607 0. ] [ 0. 0. 20.59077235]] Supercell Size: 6 Unrelaxed Cell: [[15.1310657 0. 0. ] [-7.56553285 13.10388728 0. ] [ 0. 0. 24.70892682]] Unrelaxed Cell Vector: [15.131065702135679, -7.5655328510678395, 13.10388728438092, 0.0, 0.0, 24.708926823173133] Unrelaxed Cell Energy: -1902.7193907482065 Energy of Unrelaxed Cell With Vacancy: -1902.7193907482065 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:59:52 -1896.858083 0.157937 FIRE: 1 13:59:52 -1896.861304 0.139426 FIRE: 2 13:59:52 -1896.866498 0.104782 FIRE: 3 13:59:52 -1896.871781 0.058715 FIRE: 4 13:59:52 -1896.875576 0.036525 FIRE: 5 13:59:52 -1896.877443 0.042173 FIRE: 6 13:59:52 -1896.878122 0.067169 FIRE: 7 13:59:52 -1896.878294 0.064948 FIRE: 8 13:59:52 -1896.878616 0.060588 FIRE: 9 13:59:52 -1896.879050 0.054252 FIRE: 10 13:59:52 -1896.879543 0.046186 FIRE: 11 13:59:52 -1896.880039 0.036713 FIRE: 12 13:59:52 -1896.880488 0.026247 FIRE: 13 13:59:52 -1896.880852 0.016936 FIRE: 14 13:59:52 -1896.881139 0.015391 FIRE: 15 13:59:52 -1896.881335 0.017908 FIRE: 16 13:59:52 -1896.881475 0.019401 FIRE: 17 13:59:52 -1896.881626 0.025971 FIRE: 18 13:59:52 -1896.881860 0.029032 FIRE: 19 13:59:52 -1896.882201 0.027251 FIRE: 20 13:59:52 -1896.882601 0.020314 FIRE: 21 13:59:52 -1896.882937 0.009070 FIRE: 22 13:59:52 -1896.883102 0.009379 FIRE: 23 13:59:52 -1896.883119 0.014487 FIRE: 24 13:59:52 -1896.883143 0.013569 FIRE: 25 13:59:52 -1896.883188 0.011793 FIRE: 26 13:59:52 -1896.883241 0.009280 FIRE: 27 13:59:52 -1896.883292 0.006204 FIRE: 28 13:59:52 -1896.883330 0.002899 FIRE: 29 13:59:52 -1896.883349 0.002376 FIRE: 30 13:59:52 -1896.883351 0.003579 FIRE: 31 13:59:52 -1896.883351 0.003517 FIRE: 32 13:59:52 -1896.883353 0.003396 FIRE: 33 13:59:52 -1896.883354 0.003216 FIRE: 34 13:59:52 -1896.883356 0.003020 FIRE: 35 13:59:52 -1896.883358 0.002808 FIRE: 36 13:59:52 -1896.883361 0.002563 FIRE: 37 13:59:52 -1896.883363 0.002293 FIRE: 38 13:59:52 -1896.883366 0.001972 FIRE: 39 13:59:52 -1896.883369 0.001604 FIRE: 40 13:59:52 -1896.883372 0.001236 FIRE: 41 13:59:52 -1896.883374 0.001314 FIRE: 42 13:59:52 -1896.883377 0.001339 FIRE: 43 13:59:52 -1896.883378 0.001281 FIRE: 44 13:59:52 -1896.883380 0.001628 FIRE: 45 13:59:52 -1896.883381 0.001750 FIRE: 46 13:59:52 -1896.883383 0.001593 FIRE: 47 13:59:52 -1896.883384 0.001137 FIRE: 48 13:59:52 -1896.883385 0.000709 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.345240 Iterations: 203 Function evaluations: 428 Current VFE: -0.34523968986604814 Energy of Supercell: -1902.7193907482065 Unrelaxed Cell Volume: 4899.181725320391 Current Relaxed Cell Volume: 4899.859478125994 Current Relaxation Volume: -0.6777528056036317 Current Cell: [[ 1.50050731e+01 0.00000000e+00 0.00000000e+00] [-7.50253708e+00 1.29947745e+01 0.00000000e+00] [ 1.05068574e-04 -9.94381387e-07 2.51290901e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:59:56 -1898.660187 0.057513 FIRE: 1 13:59:56 -1898.660573 0.053050 FIRE: 2 13:59:56 -1898.661225 0.044998 FIRE: 3 13:59:56 -1898.661958 0.035104 FIRE: 4 13:59:56 -1898.662594 0.025932 FIRE: 5 13:59:56 -1898.663037 0.020078 FIRE: 6 13:59:56 -1898.663289 0.019854 FIRE: 7 13:59:56 -1898.663407 0.021783 FIRE: 8 13:59:56 -1898.663442 0.020574 FIRE: 9 13:59:56 -1898.663460 0.020034 FIRE: 10 13:59:56 -1898.663493 0.018973 FIRE: 11 13:59:56 -1898.663538 0.017422 FIRE: 12 13:59:56 -1898.663591 0.015431 FIRE: 13 13:59:56 -1898.663647 0.013066 FIRE: 14 13:59:56 -1898.663701 0.010409 FIRE: 15 13:59:56 -1898.663748 0.007563 FIRE: 16 13:59:56 -1898.663788 0.005374 FIRE: 17 13:59:56 -1898.663817 0.004677 FIRE: 18 13:59:56 -1898.663831 0.003652 FIRE: 19 13:59:56 -1898.663833 0.005755 FIRE: 20 13:59:56 -1898.663834 0.005673 FIRE: 21 13:59:56 -1898.663837 0.005511 FIRE: 22 13:59:56 -1898.663840 0.005272 FIRE: 23 13:59:56 -1898.663844 0.004960 FIRE: 24 13:59:56 -1898.663848 0.004584 FIRE: 25 13:59:56 -1898.663853 0.004152 FIRE: 26 13:59:56 -1898.663859 0.003675 FIRE: 27 13:59:56 -1898.663864 0.003110 FIRE: 28 13:59:56 -1898.663870 0.002469 FIRE: 29 13:59:56 -1898.663875 0.002073 FIRE: 30 13:59:56 -1898.663880 0.001753 FIRE: 31 13:59:56 -1898.663884 0.002474 FIRE: 32 13:59:56 -1898.663887 0.003280 FIRE: 33 13:59:56 -1898.663890 0.003791 FIRE: 34 13:59:56 -1898.663894 0.003892 FIRE: 35 13:59:56 -1898.663898 0.003493 FIRE: 36 13:59:56 -1898.663903 0.002549 FIRE: 37 13:59:56 -1898.663907 0.001104 FIRE: 38 13:59:56 -1898.663908 0.000599 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.348967 Iterations: 175 Function evaluations: 392 Current VFE: -0.34896659930473106 Energy of Supercell: -1902.7193907482065 Unrelaxed Cell Volume: 4899.181725320391 Current Relaxed Cell Volume: 4899.880824235237 Current Relaxation Volume: -0.6990989148462177 Current Cell: [[ 1.50048551e+01 0.00000000e+00 0.00000000e+00] [-7.50242765e+00 1.29945858e+01 0.00000000e+00] [ 1.04536924e-04 -1.02477710e-06 2.51299294e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:00:00 -1898.663914 0.000602 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.348967 Iterations: 207 Function evaluations: 423 Step Time Energy fmax FIRE: 0 14:00:05 -1898.663914 0.000602 FIRE: 1 14:00:05 -1898.663915 0.000525 FIRE: 2 14:00:05 -1898.663915 0.000387 FIRE: 3 14:00:05 -1898.663915 0.000307 FIRE: 4 14:00:05 -1898.663916 0.000211 FIRE: 5 14:00:05 -1898.663916 0.000270 FIRE: 6 14:00:05 -1898.663916 0.000261 FIRE: 7 14:00:05 -1898.663916 0.000244 FIRE: 8 14:00:05 -1898.663916 0.000219 FIRE: 9 14:00:05 -1898.663916 0.000188 FIRE: 10 14:00:05 -1898.663916 0.000153 FIRE: 11 14:00:05 -1898.663916 0.000126 FIRE: 12 14:00:05 -1898.663916 0.000111 FIRE: 13 14:00:05 -1898.663916 0.000109 FIRE: 14 14:00:05 -1898.663916 0.000103 FIRE: 15 14:00:05 -1898.663916 0.000111 FIRE: 16 14:00:05 -1898.663916 0.000111 FIRE: 17 14:00:05 -1898.663916 0.000109 FIRE: 18 14:00:05 -1898.663916 0.000106 FIRE: 19 14:00:05 -1898.663916 0.000103 FIRE: 20 14:00:05 -1898.663916 0.000098 Optimization terminated successfully. Current function value: -0.348968 Iterations: 259 Function evaluations: 558 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -0.34896793261441417 Vacancy Formation Energy (unrelaxed): 1.4568643789598354 Unrelaxed Cell Volume: 4899.181725320391 Relaxed Cell Volume: 4899.880824235237 Relaxation Volume: -0.6990989148462177 Relaxed Cell Vector: [15.004855176488032, -7.502427852508096, 12.994585372871434, -9.459496877647936e-07, -1.478651545281799e-06, 25.129928330361555] Unrelaxed Cell Vector: [15.131065702135679, -7.5655328510678395, 13.10388728438092, 0.0, 0.0, 24.708926823173133] Relaxed Cell: [[ 1.50048552e+01 0.00000000e+00 0.00000000e+00] [-7.50242785e+00 1.29945854e+01 0.00000000e+00] [-9.45949688e-07 -1.47865155e-06 2.51299283e+01]] Unrelaxed Cell: [[15.1310657 0. 0. ] [-7.56553285 13.10388728 0. ] [ 0. 0. 24.70892682]] Supercell Size: 7 Unrelaxed Cell: [[17.65290999 0. 0. ] [-8.82645499 15.2878685 0. ] [ 0. 0. 28.82708129]] Unrelaxed Cell Vector: [17.65290998582496, -8.82645499291248, 15.287868498444407, 0.0, 0.0, 28.827081293701987] Unrelaxed Cell Energy: -3021.44792142014 Energy of Unrelaxed Cell With Vacancy: -3021.44792142014 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 14:00:10 -3015.586614 0.157937 FIRE: 1 14:00:10 -3015.589838 0.139418 FIRE: 2 14:00:10 -3015.595049 0.104758 FIRE: 3 14:00:10 -3015.600378 0.058668 FIRE: 4 14:00:10 -3015.604269 0.036539 FIRE: 5 14:00:10 -3015.606299 0.042243 FIRE: 6 14:00:10 -3015.607195 0.067442 FIRE: 7 14:00:10 -3015.607833 0.079666 FIRE: 8 14:00:10 -3015.608586 0.073476 FIRE: 9 14:00:10 -3015.609095 0.049558 FIRE: 10 14:00:10 -3015.609251 0.048074 FIRE: 11 14:00:10 -3015.609545 0.045151 FIRE: 12 14:00:10 -3015.609942 0.040880 FIRE: 13 14:00:10 -3015.610397 0.035395 FIRE: 14 14:00:10 -3015.610861 0.028882 FIRE: 15 14:00:10 -3015.611288 0.021588 FIRE: 16 14:00:10 -3015.611643 0.013891 FIRE: 17 14:00:10 -3015.611927 0.007874 FIRE: 18 14:00:10 -3015.612111 0.007588 FIRE: 19 14:00:10 -3015.612197 0.014104 FIRE: 20 14:00:10 -3015.612217 0.020169 FIRE: 21 14:00:10 -3015.612229 0.019800 FIRE: 22 14:00:10 -3015.612252 0.019069 FIRE: 23 14:00:10 -3015.612285 0.017989 FIRE: 24 14:00:10 -3015.612326 0.016582 FIRE: 25 14:00:10 -3015.612373 0.014875 FIRE: 26 14:00:10 -3015.612421 0.012905 FIRE: 27 14:00:10 -3015.612470 0.010714 FIRE: 28 14:00:10 -3015.612520 0.008098 FIRE: 29 14:00:10 -3015.612569 0.005070 FIRE: 30 14:00:10 -3015.612613 0.003435 FIRE: 31 14:00:10 -3015.612648 0.003711 FIRE: 32 14:00:10 -3015.612677 0.005045 FIRE: 33 14:00:10 -3015.612703 0.007647 FIRE: 34 14:00:10 -3015.612734 0.009248 FIRE: 35 14:00:10 -3015.612776 0.009524 FIRE: 36 14:00:10 -3015.612828 0.008245 FIRE: 37 14:00:10 -3015.612883 0.005393 FIRE: 38 14:00:10 -3015.612925 0.002403 FIRE: 39 14:00:11 -3015.612945 0.003127 FIRE: 40 14:00:11 -3015.612945 0.005480 FIRE: 41 14:00:11 -3015.612947 0.005149 FIRE: 42 14:00:11 -3015.612952 0.004510 FIRE: 43 14:00:11 -3015.612957 0.003602 FIRE: 44 14:00:11 -3015.612962 0.002485 FIRE: 45 14:00:11 -3015.612966 0.001236 FIRE: 46 14:00:11 -3015.612967 0.000322 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.412666 Iterations: 206 Function evaluations: 434 Current VFE: -1.412666016460662 Energy of Supercell: -3021.44792142014 Unrelaxed Cell Volume: 7779.719128633769 Current Relaxed Cell Volume: 7783.648388476687 Current Relaxation Volume: -3.9292598429174177 Current Cell: [[ 1.75076404e+01 0.00000000e+00 0.00000000e+00] [-8.75382001e+00 1.51620619e+01 0.00000000e+00] [-1.74889922e-05 1.44492255e-04 2.93222521e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 14:00:15 -3018.456144 0.059199 FIRE: 1 14:00:15 -3018.456536 0.054601 FIRE: 2 14:00:15 -3018.457200 0.046292 FIRE: 3 14:00:15 -3018.457948 0.036041 FIRE: 4 14:00:15 -3018.458602 0.026469 FIRE: 5 14:00:15 -3018.459066 0.020338 FIRE: 6 14:00:15 -3018.459342 0.020385 FIRE: 7 14:00:15 -3018.459486 0.022222 FIRE: 8 14:00:15 -3018.459552 0.020866 FIRE: 9 14:00:15 -3018.459570 0.020321 FIRE: 10 14:00:15 -3018.459604 0.019249 FIRE: 11 14:00:15 -3018.459651 0.017683 FIRE: 12 14:00:15 -3018.459705 0.015673 FIRE: 13 14:00:15 -3018.459763 0.013287 FIRE: 14 14:00:15 -3018.459819 0.010609 FIRE: 15 14:00:15 -3018.459869 0.007743 FIRE: 16 14:00:15 -3018.459912 0.005540 FIRE: 17 14:00:15 -3018.459944 0.004861 FIRE: 18 14:00:15 -3018.459963 0.003866 FIRE: 19 14:00:16 -3018.459971 0.006012 FIRE: 20 14:00:16 -3018.459972 0.005927 FIRE: 21 14:00:16 -3018.459975 0.005758 FIRE: 22 14:00:16 -3018.459979 0.005508 FIRE: 23 14:00:16 -3018.459983 0.005185 FIRE: 24 14:00:16 -3018.459989 0.004794 FIRE: 25 14:00:16 -3018.459994 0.004347 FIRE: 26 14:00:16 -3018.460001 0.003856 FIRE: 27 14:00:16 -3018.460007 0.003280 FIRE: 28 14:00:16 -3018.460014 0.002632 FIRE: 29 14:00:16 -3018.460021 0.002349 FIRE: 30 14:00:16 -3018.460028 0.002049 FIRE: 31 14:00:16 -3018.460035 0.002699 FIRE: 32 14:00:16 -3018.460041 0.003526 FIRE: 33 14:00:16 -3018.460048 0.004061 FIRE: 34 14:00:16 -3018.460056 0.004176 FIRE: 35 14:00:16 -3018.460065 0.003761 FIRE: 36 14:00:16 -3018.460075 0.002756 FIRE: 37 14:00:16 -3018.460083 0.001209 FIRE: 38 14:00:16 -3018.460088 0.000840 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.416614 Iterations: 177 Function evaluations: 384 Current VFE: -1.4166138600826343 Energy of Supercell: -3021.44792142014 Unrelaxed Cell Volume: 7779.719128633769 Current Relaxed Cell Volume: 7783.670942533151 Current Relaxation Volume: -3.9518138993817047 Current Cell: [[ 1.75074768e+01 0.00000000e+00 0.00000000e+00] [-8.75373783e+00 1.51619196e+01 0.00000000e+00] [-1.78703508e-05 1.43275080e-04 2.93228864e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 14:00:20 -3018.460092 0.000842 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.416614 Iterations: 219 Function evaluations: 443 Step Time Energy fmax FIRE: 0 14:00:25 -3018.460092 0.000842 FIRE: 1 14:00:25 -3018.460093 0.000761 FIRE: 2 14:00:25 -3018.460093 0.000609 FIRE: 3 14:00:25 -3018.460094 0.000408 FIRE: 4 14:00:25 -3018.460094 0.000206 FIRE: 5 14:00:25 -3018.460094 0.000374 FIRE: 6 14:00:25 -3018.460094 0.000515 FIRE: 7 14:00:25 -3018.460094 0.000559 FIRE: 8 14:00:25 -3018.460094 0.000496 FIRE: 9 14:00:25 -3018.460095 0.000317 FIRE: 10 14:00:25 -3018.460095 0.000178 FIRE: 11 14:00:25 -3018.460095 0.000323 FIRE: 12 14:00:25 -3018.460095 0.000304 FIRE: 13 14:00:25 -3018.460095 0.000268 FIRE: 14 14:00:25 -3018.460095 0.000218 FIRE: 15 14:00:25 -3018.460095 0.000157 FIRE: 16 14:00:25 -3018.460095 0.000095 FIRE: 17 14:00:25 -3018.460095 0.000065 FIRE: 18 14:00:25 -3018.460095 0.000093 FIRE: 19 14:00:25 -3018.460095 0.000138 FIRE: 20 14:00:25 -3018.460095 0.000136 Optimization terminated successfully. Current function value: -1.416617 Iterations: 288 Function evaluations: 594 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -1.4166168794395162 Vacancy Formation Energy (unrelaxed): 1.4568643789621092 Unrelaxed Cell Volume: 7779.719128633769 Relaxed Cell Volume: 7783.670942533151 Relaxation Volume: -3.9518138993817047 Relaxed Cell Vector: [17.507476898399716, -8.753738144080707, 15.161918923336415, -1.0613719252130922e-05, -1.584315063343675e-07, 29.322891499632235] Unrelaxed Cell Vector: [17.65290998582496, -8.82645499291248, 15.287868498444407, 0.0, 0.0, 28.827081293701987] Relaxed Cell: [[ 1.75074769e+01 0.00000000e+00 0.00000000e+00] [-8.75373814e+00 1.51619189e+01 0.00000000e+00] [-1.06137193e-05 -1.58431506e-07 2.93228915e+01]] Unrelaxed Cell: [[17.65290999 0. 0. ] [-8.82645499 15.2878685 0. ] [ 0. 0. 28.82708129]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.4568643789639282, 1.4568643789598354, 1.4568643789621092] Formation Energy By Size: [0.41608495307082194, -0.34896793261441417, -1.4166168794395162] Relaxation Volume By Size: [1.627602595445751, -0.6990989148462177, -3.9518138993817047] [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: [1.45686438 1.45686438] Fitting Results: (array([1.45686438e+00, 1.21419563e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [ 0.41608495 -0.34896793] Fitting Results: (array([ -1.39986475, 226.99371334]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [ 1.6276026 -0.69909891] Fitting Results: (array([ -3.89511747, 690.34000855]), 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: [1.45686438 1.45686438] Fitting Results: (array([ 1.45686438e+00, -1.32665468e-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: [-0.34896793 -1.41661688] Fitting Results: (array([ -3.23246076, 622.83445018]), 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: [-0.69909891 -3.9518139 ] Fitting Results: (array([ -9.48399057, 1897.53659665]), 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: [1.45686438 1.45686438 1.45686438] Fitting Results: (array([1.45686438e+00, 4.76860924e-10]), array([5.36679063e-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: [ 0.41608495 -0.34896793 -1.41661688] Fitting Results: (array([ -2.22141309, 341.89202606]), array([0.13026199]), 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: [ 1.6276026 -0.69909891 -3.9518139 ] Fitting Results: (array([ -6.40059571, 1040.74571011]), array([1.21152601]), 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: [1.45686438 1.45686438 1.45686438] Fitting Results: (array([ 1.45686438e+00, -1.49533953e-08, 6.57793962e-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: [ 0.41608495 -0.34896793 -1.41661688] Fitting Results: (array([-5.15373076e+00, 2.74583780e+03, -1.02480542e+04]), 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: [ 1.6276026 -0.69909891 -3.9518139 ] Fitting Results: (array([-1.53432930e+01, 8.37206579e+03, -3.12535192e+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: [1.45686438 1.45686438 1.45686438] Fitting Results: (array([ 1.45686438e+00, -7.54268084e-09, 1.54203770e-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: [ 0.41608495 -0.34896793 -1.41661688] Fitting Results: (array([-4.62654036e+00, 1.59129083e+03, -2.40240666e+04]), 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: [ 1.6276026 -0.69909891 -3.9518139 ] Fitting Results: (array([-1.37355190e+01, 4.85104068e+03, -7.32662621e+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: [1.45686438 1.45686438 1.45686438] Fitting Results: (array([ 1.45686438e+00, -5.09677012e-09, 4.99708336e-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: [ 0.41608495 -0.34896793 -1.41661688] Fitting Results: (array([-4.28326122e+00, 1.21023191e+03, -7.78517046e+04]), 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: [ 1.6276026 -0.69909891 -3.9518139 ] Fitting Results: (array([-1.26886196e+01, 3.68892425e+03, -2.37424558e+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: [[1.456864378954214, 1.4568643789659768], [1.456864378959487], [1.4568643789783084], [1.4568643789749243], [1.4568643789727216]] Formation Energy Fits By Size: [[-1.399864753610617, -3.232460757504257], [-2.2214130922331017], [-5.153730761586293], [-4.626540360754278], [-4.283261218452438]] Relaxation Volume Fits By Size: [[-3.895117472939579, -9.483990565993242], [-6.400595709612973], [-15.343293002259163], [-13.73551898121681], [-12.688619633111148]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.4568643789659768 "source-unit" "eV" "source-std-uncert-value" 3.019356881875582e-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" 2.52184428368928 "source-unit" "angstrom" } "host-b" { "source-value" 2.5218442836892794 "source-unit" "angstrom" } "host-c" { "source-value" 4.1181544705288555 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.404443034139502 "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" 2.52184428368928 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5218442836892794 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.1181544705288555 "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" [ "Co" ] } } { "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" -3.232460757504257 "source-unit" "eV" "source-std-uncert-value" 1.9212700040844084 } "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" 2.52184428368928 "source-unit" "angstrom" } "host-b" { "source-value" 2.5218442836892794 "source-unit" "angstrom" } "host-c" { "source-value" 4.1181544705288555 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.404443034139502 "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" 2.52184428368928 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5218442836892794 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.1181544705288555 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"source-unit" "angstrom" } "host-b" { "source-value" 2.5218442836892794 "source-unit" "angstrom" } "host-c" { "source-value" 4.1181544705288555 "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" [ "Co" ] } } ]