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_PunYamakovMishin_2013_AlCo__MO_678952612413_001 [2.507019086554647, 4.09394502498484] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.53509543 0. 0. ] [-6.26754772 10.85571108 0. ] [ 0. 0. 20.46972512]] Unrelaxed Cell Vector: [12.535095432773236, -6.267547716386618, 10.855711083643913, 0.0, 0.0, 20.4697251249242] Unrelaxed Cell Energy: -1097.4989606586375 Energy of Unrelaxed Cell With Vacancy: -1097.4989606586375 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:05:34 -1091.569120 0.269619 FIRE: 1 18:05:34 -1091.579257 0.234820 FIRE: 2 18:05:34 -1091.594072 0.170289 FIRE: 3 18:05:34 -1091.606043 0.088232 FIRE: 4 18:05:34 -1091.610366 0.050541 FIRE: 5 18:05:34 -1091.610622 0.049121 FIRE: 6 18:05:34 -1091.611097 0.046333 FIRE: 7 18:05:34 -1091.611717 0.042274 FIRE: 8 18:05:34 -1091.612395 0.037086 FIRE: 9 18:05:34 -1091.613037 0.030952 FIRE: 10 18:05:34 -1091.613571 0.024104 FIRE: 11 18:05:34 -1091.613957 0.019843 FIRE: 12 18:05:34 -1091.614219 0.022784 FIRE: 13 18:05:35 -1091.614371 0.023640 FIRE: 14 18:05:35 -1091.614468 0.021617 FIRE: 15 18:05:35 -1091.614558 0.018748 FIRE: 16 18:05:35 -1091.614636 0.017063 FIRE: 17 18:05:35 -1091.614654 0.016644 FIRE: 18 18:05:35 -1091.614689 0.015816 FIRE: 19 18:05:35 -1091.614737 0.014604 FIRE: 20 18:05:35 -1091.614793 0.013043 FIRE: 21 18:05:35 -1091.614853 0.011177 FIRE: 22 18:05:35 -1091.614911 0.009064 FIRE: 23 18:05:35 -1091.614962 0.006774 FIRE: 24 18:05:35 -1091.615006 0.004786 FIRE: 25 18:05:35 -1091.615039 0.005211 FIRE: 26 18:05:35 -1091.615058 0.006441 FIRE: 27 18:05:35 -1091.615066 0.007089 FIRE: 28 18:05:35 -1091.615068 0.006988 FIRE: 29 18:05:35 -1091.615070 0.006787 FIRE: 30 18:05:35 -1091.615074 0.006490 FIRE: 31 18:05:35 -1091.615079 0.006102 FIRE: 32 18:05:35 -1091.615084 0.005629 FIRE: 33 18:05:35 -1091.615090 0.005082 FIRE: 34 18:05:35 -1091.615096 0.004470 FIRE: 35 18:05:35 -1091.615103 0.003734 FIRE: 36 18:05:35 -1091.615110 0.002874 FIRE: 37 18:05:35 -1091.615116 0.002189 FIRE: 38 18:05:35 -1091.615121 0.001952 FIRE: 39 18:05:35 -1091.615126 0.001791 FIRE: 40 18:05:35 -1091.615130 0.002339 FIRE: 41 18:05:35 -1091.615134 0.002997 FIRE: 42 18:05:35 -1091.615140 0.003350 FIRE: 43 18:05:35 -1091.615147 0.003299 FIRE: 44 18:05:35 -1091.615156 0.002771 FIRE: 45 18:05:35 -1091.615164 0.001751 FIRE: 46 18:05:35 -1091.615168 0.000951 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.233433 Iterations: 215 Function evaluations: 436 Current VFE: 1.233432786843423 Energy of Supercell: -1097.4989606586375 Unrelaxed Cell Volume: 2785.4664501825255 Current Relaxed Cell Volume: 2782.491262496209 Current Relaxation Volume: 2.9751876863165307 Current Cell: [[ 1.25888578e+01 0.00000000e+00 0.00000000e+00] [-6.29442886e+00 1.09022705e+01 0.00000000e+00] [ 2.53733935e-05 8.88422202e-05 2.02735840e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:05:41 -1091.875532 0.045679 FIRE: 1 18:05:41 -1091.875729 0.039309 FIRE: 2 18:05:41 -1091.876026 0.028594 FIRE: 3 18:05:41 -1091.876291 0.018908 FIRE: 4 18:05:41 -1091.876453 0.018719 FIRE: 5 18:05:41 -1091.876534 0.023066 FIRE: 6 18:05:41 -1091.876587 0.023426 FIRE: 7 18:05:41 -1091.876627 0.018774 FIRE: 8 18:05:41 -1091.876636 0.018033 FIRE: 9 18:05:41 -1091.876652 0.016585 FIRE: 10 18:05:41 -1091.876673 0.014499 FIRE: 11 18:05:41 -1091.876697 0.011878 FIRE: 12 18:05:41 -1091.876721 0.010584 FIRE: 13 18:05:41 -1091.876742 0.009366 FIRE: 14 18:05:41 -1091.876758 0.007872 FIRE: 15 18:05:41 -1091.876769 0.005888 FIRE: 16 18:05:41 -1091.876774 0.003953 FIRE: 17 18:05:41 -1091.876775 0.006027 FIRE: 18 18:05:41 -1091.876775 0.005910 FIRE: 19 18:05:41 -1091.876776 0.005679 FIRE: 20 18:05:41 -1091.876777 0.005339 FIRE: 21 18:05:41 -1091.876779 0.004901 FIRE: 22 18:05:41 -1091.876781 0.004377 FIRE: 23 18:05:41 -1091.876783 0.003785 FIRE: 24 18:05:41 -1091.876785 0.003148 FIRE: 25 18:05:41 -1091.876787 0.002435 FIRE: 26 18:05:41 -1091.876789 0.001733 FIRE: 27 18:05:41 -1091.876790 0.001349 FIRE: 28 18:05:41 -1091.876792 0.001561 FIRE: 29 18:05:41 -1091.876793 0.002134 FIRE: 30 18:05:41 -1091.876793 0.002617 FIRE: 31 18:05:41 -1091.876794 0.002813 FIRE: 32 18:05:41 -1091.876796 0.002622 FIRE: 33 18:05:41 -1091.876797 0.002010 FIRE: 34 18:05:41 -1091.876799 0.001926 FIRE: 35 18:05:41 -1091.876800 0.001549 FIRE: 36 18:05:41 -1091.876800 0.001171 FIRE: 37 18:05:41 -1091.876800 0.001103 FIRE: 38 18:05:41 -1091.876800 0.000970 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.232158 Iterations: 201 Function evaluations: 413 Current VFE: 1.232158064317673 Energy of Supercell: -1097.4989606586375 Unrelaxed Cell Volume: 2785.4664501825255 Current Relaxed Cell Volume: 2782.490693150267 Current Relaxation Volume: 2.9757570322585707 Current Cell: [[ 1.25891445e+01 0.00000000e+00 0.00000000e+00] [-6.29457207e+00 1.09025190e+01 0.00000000e+00] [ 2.61227838e-05 8.81072260e-05 2.02726559e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:05:47 -1091.876807 0.001162 FIRE: 1 18:05:47 -1091.876807 0.000917 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.232158 Iterations: 306 Function evaluations: 566 Current VFE: 1.2321578665000743 Energy of Supercell: -1097.4989606586375 Unrelaxed Cell Volume: 2785.4664501825255 Current Relaxed Cell Volume: 2782.4907435734935 Current Relaxation Volume: 2.9757066090319313 Current Cell: [[ 1.25891449e+01 0.00000000e+00 0.00000000e+00] [-6.29457209e+00 1.09025197e+01 0.00000000e+00] [-3.54329540e-07 1.90114917e-06 2.02726544e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 18:05:53 -1091.876807 0.000922 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.232158 Iterations: 179 Function evaluations: 373 Step Time Energy fmax FIRE: 0 18:05:57 -1091.876807 0.000922 FIRE: 1 18:05:57 -1091.876807 0.000729 FIRE: 2 18:05:57 -1091.876807 0.000386 FIRE: 3 18:05:57 -1091.876807 0.000129 FIRE: 4 18:05:57 -1091.876807 0.000410 FIRE: 5 18:05:57 -1091.876807 0.000389 FIRE: 6 18:05:57 -1091.876807 0.000347 FIRE: 7 18:05:57 -1091.876807 0.000287 FIRE: 8 18:05:57 -1091.876807 0.000213 FIRE: 9 18:05:57 -1091.876807 0.000128 FIRE: 10 18:05:57 -1091.876807 0.000052 FIRE: 11 18:05:57 -1091.876807 0.000053 FIRE: 12 18:05:57 -1091.876807 0.000052 FIRE: 13 18:05:57 -1091.876807 0.000051 FIRE: 14 18:05:57 -1091.876807 0.000049 FIRE: 15 18:05:57 -1091.876807 0.000047 FIRE: 16 18:05:57 -1091.876807 0.000044 FIRE: 17 18:05:57 -1091.876807 0.000040 FIRE: 18 18:05:57 -1091.876807 0.000037 FIRE: 19 18:05:57 -1091.876807 0.000032 FIRE: 20 18:05:57 -1091.876807 0.000028 Optimization terminated successfully. Current function value: 1.232157 Iterations: 220 Function evaluations: 488 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.232157458162419 Vacancy Formation Energy (unrelaxed): 1.539844390309554 Unrelaxed Cell Volume: 2785.4664501825255 Relaxed Cell Volume: 2782.4907435734935 Relaxation Volume: 2.9757066090319313 Relaxed Cell Vector: [12.58914638094825, -6.294573056609284, 10.90252103737981, -3.594248533849432e-07, 1.936918761518341e-06, 20.272648910031606] Unrelaxed Cell Vector: [12.535095432773236, -6.267547716386618, 10.855711083643913, 0.0, 0.0, 20.4697251249242] Relaxed Cell: [[ 1.25891464e+01 0.00000000e+00 0.00000000e+00] [-6.29457306e+00 1.09025210e+01 0.00000000e+00] [-3.59424853e-07 1.93691876e-06 2.02726489e+01]] Unrelaxed Cell: [[12.53509543 0. 0. ] [-6.26754772 10.85571108 0. ] [ 0. 0. 20.46972512]] Supercell Size: 6 Unrelaxed Cell: [[15.04211452 0. 0. ] [-7.52105726 13.0268533 0. ] [ 0. 0. 24.56367015]] Unrelaxed Cell Vector: [15.042114519327882, -7.521057259663941, 13.026853300372697, 0.0, 0.0, 24.563670149909036] Unrelaxed Cell Energy: -1896.4782040181865 Energy of Unrelaxed Cell With Vacancy: -1896.4782040181865 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:06:02 -1890.548364 0.270056 FIRE: 1 18:06:02 -1890.558505 0.235134 FIRE: 2 18:06:02 -1890.573347 0.170927 FIRE: 3 18:06:02 -1890.585383 0.089343 FIRE: 4 18:06:02 -1890.589811 0.052675 FIRE: 5 18:06:02 -1890.590071 0.051094 FIRE: 6 18:06:02 -1890.590553 0.047994 FIRE: 7 18:06:02 -1890.591187 0.043495 FIRE: 8 18:06:02 -1890.591882 0.037777 FIRE: 9 18:06:02 -1890.592550 0.031075 FIRE: 10 18:06:02 -1890.593117 0.023690 FIRE: 11 18:06:02 -1890.593545 0.019772 FIRE: 12 18:06:02 -1890.593861 0.022657 FIRE: 13 18:06:02 -1890.594079 0.023492 FIRE: 14 18:06:02 -1890.594248 0.022648 FIRE: 15 18:06:02 -1890.594405 0.018484 FIRE: 16 18:06:02 -1890.594533 0.014222 FIRE: 17 18:06:02 -1890.594548 0.014017 FIRE: 18 18:06:02 -1890.594562 0.013751 FIRE: 19 18:06:02 -1890.594589 0.013226 FIRE: 20 18:06:02 -1890.594626 0.012454 FIRE: 21 18:06:02 -1890.594672 0.011454 FIRE: 22 18:06:02 -1890.594722 0.010248 FIRE: 23 18:06:02 -1890.594773 0.008868 FIRE: 24 18:06:02 -1890.594821 0.007350 FIRE: 25 18:06:02 -1890.594869 0.005564 FIRE: 26 18:06:02 -1890.594912 0.004844 FIRE: 27 18:06:02 -1890.594946 0.004134 FIRE: 28 18:06:02 -1890.594968 0.003036 FIRE: 29 18:06:02 -1890.594976 0.002836 FIRE: 30 18:06:02 -1890.594977 0.002790 FIRE: 31 18:06:02 -1890.594979 0.002700 FIRE: 32 18:06:02 -1890.594981 0.002567 FIRE: 33 18:06:02 -1890.594984 0.002395 FIRE: 34 18:06:02 -1890.594987 0.002187 FIRE: 35 18:06:02 -1890.594991 0.001947 FIRE: 36 18:06:02 -1890.594994 0.001747 FIRE: 37 18:06:02 -1890.594998 0.001626 FIRE: 38 18:06:02 -1890.595003 0.001481 FIRE: 39 18:06:02 -1890.595007 0.001309 FIRE: 40 18:06:03 -1890.595010 0.001207 FIRE: 41 18:06:03 -1890.595014 0.001335 FIRE: 42 18:06:03 -1890.595018 0.001336 FIRE: 43 18:06:03 -1890.595023 0.001168 FIRE: 44 18:06:03 -1890.595028 0.001133 FIRE: 45 18:06:03 -1890.595034 0.001055 FIRE: 46 18:06:03 -1890.595039 0.000939 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.041942 Iterations: 188 Function evaluations: 412 Current VFE: 1.04194195731111 Energy of Supercell: -1896.4782040181865 Unrelaxed Cell Volume: 4813.2860259153995 Current Relaxed Cell Volume: 4810.103517405078 Current Relaxation Volume: 3.1825085103218953 Current Cell: [[ 1.51088911e+01 0.00000000e+00 0.00000000e+00] [-7.55444517e+00 1.30846837e+01 0.00000000e+00] [-1.47686754e-06 9.76860054e-05 2.43309239e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:06:08 -1891.046266 0.044736 FIRE: 1 18:06:08 -1891.046463 0.038347 FIRE: 2 18:06:08 -1891.046760 0.027618 FIRE: 3 18:06:08 -1891.047026 0.018107 FIRE: 4 18:06:08 -1891.047189 0.018532 FIRE: 5 18:06:08 -1891.047273 0.023150 FIRE: 6 18:06:08 -1891.047331 0.023444 FIRE: 7 18:06:08 -1891.047378 0.018508 FIRE: 8 18:06:08 -1891.047400 0.018794 FIRE: 9 18:06:08 -1891.047408 0.018143 FIRE: 10 18:06:08 -1891.047424 0.016869 FIRE: 11 18:06:08 -1891.047446 0.015029 FIRE: 12 18:06:08 -1891.047470 0.012710 FIRE: 13 18:06:08 -1891.047494 0.010025 FIRE: 14 18:06:08 -1891.047516 0.007113 FIRE: 15 18:06:08 -1891.047533 0.004148 FIRE: 16 18:06:08 -1891.047546 0.003347 FIRE: 17 18:06:08 -1891.047552 0.002907 FIRE: 18 18:06:08 -1891.047553 0.003975 FIRE: 19 18:06:08 -1891.047553 0.003889 FIRE: 20 18:06:08 -1891.047554 0.003721 FIRE: 21 18:06:08 -1891.047555 0.003472 FIRE: 22 18:06:08 -1891.047556 0.003150 FIRE: 23 18:06:08 -1891.047558 0.002760 FIRE: 24 18:06:08 -1891.047559 0.002313 FIRE: 25 18:06:08 -1891.047561 0.001899 FIRE: 26 18:06:08 -1891.047562 0.001560 FIRE: 27 18:06:08 -1891.047564 0.001166 FIRE: 28 18:06:08 -1891.047565 0.000878 Relaxation Completed. Steps: 28 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.040639 Iterations: 180 Function evaluations: 389 Current VFE: 1.040639130023692 Energy of Supercell: -1896.4782040181865 Unrelaxed Cell Volume: 4813.2860259153995 Current Relaxed Cell Volume: 4810.10441688692 Current Relaxation Volume: 3.1816090284792153 Current Cell: [[ 1.51090903e+01 0.00000000e+00 0.00000000e+00] [-7.55454459e+00 1.30848559e+01 0.00000000e+00] [-1.50084676e-06 9.93224512e-05 2.43302875e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:06:12 -1891.047569 0.000879 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.040639 Iterations: 194 Function evaluations: 399 Step Time Energy fmax FIRE: 0 18:06:17 -1891.047569 0.000879 FIRE: 1 18:06:17 -1891.047570 0.000864 FIRE: 2 18:06:17 -1891.047570 0.000831 FIRE: 3 18:06:17 -1891.047571 0.000775 FIRE: 4 18:06:17 -1891.047573 0.000693 FIRE: 5 18:06:17 -1891.047574 0.000626 FIRE: 6 18:06:17 -1891.047575 0.000728 FIRE: 7 18:06:17 -1891.047576 0.000856 FIRE: 8 18:06:17 -1891.047578 0.000886 FIRE: 9 18:06:17 -1891.047579 0.000709 FIRE: 10 18:06:17 -1891.047579 0.000246 FIRE: 11 18:06:17 -1891.047579 0.000385 FIRE: 12 18:06:17 -1891.047579 0.000358 FIRE: 13 18:06:17 -1891.047579 0.000306 FIRE: 14 18:06:17 -1891.047579 0.000236 FIRE: 15 18:06:17 -1891.047579 0.000153 FIRE: 16 18:06:17 -1891.047579 0.000074 FIRE: 17 18:06:17 -1891.047579 0.000082 FIRE: 18 18:06:17 -1891.047579 0.000083 FIRE: 19 18:06:17 -1891.047579 0.000082 FIRE: 20 18:06:17 -1891.047579 0.000081 Optimization terminated successfully. Current function value: 1.040629 Iterations: 287 Function evaluations: 606 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.0406287111616166 Vacancy Formation Energy (unrelaxed): 1.5398443903081898 Unrelaxed Cell Volume: 4813.2860259153995 Relaxed Cell Volume: 4810.10441688692 Relaxation Volume: 3.1816090284792153 Relaxed Cell Vector: [15.109099244225614, -7.5545492553179745, 13.08486376386556, -2.3268644747256364e-06, -7.174487804949135e-07, 24.330261480581406] Unrelaxed Cell Vector: [15.042114519327882, -7.521057259663941, 13.026853300372697, 0.0, 0.0, 24.563670149909036] Relaxed Cell: [[ 1.51090992e+01 0.00000000e+00 0.00000000e+00] [-7.55454926e+00 1.30848638e+01 0.00000000e+00] [-2.32686447e-06 -7.17448780e-07 2.43302615e+01]] Unrelaxed Cell: [[15.04211452 0. 0. ] [-7.52105726 13.0268533 0. ] [ 0. 0. 24.56367015]] Supercell Size: 7 Unrelaxed Cell: [[17.54913361 0. 0. ] [-8.7745668 15.19799552 0. ] [ 0. 0. 28.65761517]] Unrelaxed Cell Vector: [17.54913360588253, -8.774566802941266, 15.197995517101479, 0.0, 0.0, 28.657615174893877] Unrelaxed Cell Energy: -3011.5371480468066 Energy of Unrelaxed Cell With Vacancy: -3011.5371480468066 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 18:06:24 -3005.607308 0.270056 FIRE: 1 18:06:24 -3005.617458 0.235147 FIRE: 2 18:06:24 -3005.632313 0.170968 FIRE: 3 18:06:24 -3005.644368 0.089433 FIRE: 4 18:06:24 -3005.648824 0.053527 FIRE: 5 18:06:24 -3005.649087 0.051946 FIRE: 6 18:06:24 -3005.649574 0.048847 FIRE: 7 18:06:24 -3005.650214 0.044355 FIRE: 8 18:06:24 -3005.650918 0.038655 FIRE: 9 18:06:24 -3005.651595 0.031993 FIRE: 10 18:06:24 -3005.652174 0.024681 FIRE: 11 18:06:25 -3005.652616 0.019814 FIRE: 12 18:06:25 -3005.652952 0.022718 FIRE: 13 18:06:25 -3005.653197 0.023786 FIRE: 14 18:06:25 -3005.653400 0.023170 FIRE: 15 18:06:25 -3005.653602 0.019076 FIRE: 16 18:06:25 -3005.653779 0.012477 FIRE: 17 18:06:25 -3005.653839 0.011458 FIRE: 18 18:06:25 -3005.653852 0.011232 FIRE: 19 18:06:25 -3005.653878 0.010784 FIRE: 20 18:06:25 -3005.653914 0.010128 FIRE: 21 18:06:25 -3005.653957 0.009278 FIRE: 22 18:06:25 -3005.654005 0.008258 FIRE: 23 18:06:25 -3005.654053 0.007096 FIRE: 24 18:06:25 -3005.654099 0.005826 FIRE: 25 18:06:25 -3005.654144 0.005014 FIRE: 26 18:06:25 -3005.654184 0.004636 FIRE: 27 18:06:25 -3005.654214 0.003891 FIRE: 28 18:06:25 -3005.654232 0.002639 FIRE: 29 18:06:25 -3005.654239 0.002622 FIRE: 30 18:06:25 -3005.654240 0.002574 FIRE: 31 18:06:25 -3005.654241 0.002480 FIRE: 32 18:06:25 -3005.654244 0.002341 FIRE: 33 18:06:25 -3005.654247 0.002161 FIRE: 34 18:06:25 -3005.654250 0.001945 FIRE: 35 18:06:25 -3005.654253 0.001697 FIRE: 36 18:06:25 -3005.654257 0.001426 FIRE: 37 18:06:25 -3005.654261 0.001129 FIRE: 38 18:06:25 -3005.654265 0.001066 FIRE: 39 18:06:25 -3005.654270 0.001037 FIRE: 40 18:06:25 -3005.654274 0.001092 FIRE: 41 18:06:25 -3005.654278 0.001205 FIRE: 42 18:06:25 -3005.654282 0.001184 FIRE: 43 18:06:25 -3005.654287 0.000992 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.774490 Iterations: 209 Function evaluations: 438 Current VFE: 0.7744896248832447 Energy of Supercell: -3011.5371480468066 Unrelaxed Cell Volume: 7643.3199393008435 Current Relaxed Cell Volume: 7639.858304894598 Current Relaxation Volume: 3.461634406245139 Current Cell: [[ 1.76284005e+01 0.00000000e+00 0.00000000e+00] [-8.81420030e+00 1.52666428e+01 0.00000000e+00] [ 1.13764683e-04 -2.48132744e-05 2.83876113e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 18:06:32 -3006.372663 0.045615 FIRE: 1 18:06:32 -3006.372862 0.039113 FIRE: 2 18:06:32 -3006.373163 0.028141 FIRE: 3 18:06:32 -3006.373433 0.018212 FIRE: 4 18:06:32 -3006.373599 0.018392 FIRE: 5 18:06:32 -3006.373685 0.023179 FIRE: 6 18:06:32 -3006.373747 0.023680 FIRE: 7 18:06:32 -3006.373799 0.018864 FIRE: 8 18:06:32 -3006.373828 0.019024 FIRE: 9 18:06:33 -3006.373837 0.018370 FIRE: 10 18:06:33 -3006.373853 0.017090 FIRE: 11 18:06:33 -3006.373875 0.015241 FIRE: 12 18:06:33 -3006.373901 0.012911 FIRE: 13 18:06:33 -3006.373926 0.010211 FIRE: 14 18:06:33 -3006.373949 0.007283 FIRE: 15 18:06:33 -3006.373967 0.004302 FIRE: 16 18:06:33 -3006.373981 0.003462 FIRE: 17 18:06:33 -3006.373989 0.003025 FIRE: 18 18:06:33 -3006.373992 0.003940 FIRE: 19 18:06:33 -3006.373992 0.003853 FIRE: 20 18:06:33 -3006.373993 0.003681 FIRE: 21 18:06:33 -3006.373994 0.003428 FIRE: 22 18:06:33 -3006.373996 0.003100 FIRE: 23 18:06:33 -3006.373997 0.002704 FIRE: 24 18:06:33 -3006.373999 0.002273 FIRE: 25 18:06:33 -3006.374001 0.001978 FIRE: 26 18:06:33 -3006.374003 0.001624 FIRE: 27 18:06:33 -3006.374005 0.001216 FIRE: 28 18:06:33 -3006.374007 0.000971 Relaxation Completed. Steps: 28 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.773142 Iterations: 155 Function evaluations: 362 Current VFE: 0.7731424380103817 Energy of Supercell: -3011.5371480468066 Unrelaxed Cell Volume: 7643.3199393008435 Current Relaxed Cell Volume: 7639.859262189625 Current Relaxation Volume: 3.4606771112185015 Current Cell: [[ 1.76285478e+01 0.00000000e+00 0.00000000e+00] [-8.81427417e+00 1.52667700e+01 0.00000000e+00] [ 1.14310759e-04 -2.53831022e-05 2.83871412e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 18:06:39 -3006.374010 0.000971 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.773142 Iterations: 309 Function evaluations: 581 Step Time Energy fmax FIRE: 0 18:06:48 -3006.374010 0.000971 FIRE: 1 18:06:48 -3006.374011 0.000958 FIRE: 2 18:06:48 -3006.374012 0.000928 FIRE: 3 18:06:48 -3006.374014 0.000879 FIRE: 4 18:06:48 -3006.374016 0.000803 FIRE: 5 18:06:48 -3006.374019 0.000734 FIRE: 6 18:06:48 -3006.374021 0.000831 FIRE: 7 18:06:48 -3006.374024 0.000957 FIRE: 8 18:06:48 -3006.374027 0.000989 FIRE: 9 18:06:48 -3006.374030 0.000826 FIRE: 10 18:06:48 -3006.374032 0.000399 FIRE: 11 18:06:48 -3006.374034 0.000189 FIRE: 12 18:06:48 -3006.374034 0.000450 FIRE: 13 18:06:48 -3006.374034 0.000421 FIRE: 14 18:06:48 -3006.374034 0.000367 FIRE: 15 18:06:48 -3006.374034 0.000293 FIRE: 16 18:06:48 -3006.374034 0.000207 FIRE: 17 18:06:48 -3006.374034 0.000119 FIRE: 18 18:06:48 -3006.374034 0.000088 FIRE: 19 18:06:48 -3006.374034 0.000090 FIRE: 20 18:06:48 -3006.374034 0.000097 Optimization terminated successfully. Current function value: 0.773118 Iterations: 291 Function evaluations: 595 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.7731179737061211 Vacancy Formation Energy (unrelaxed): 1.5398443903086445 Unrelaxed Cell Volume: 7643.3199393008435 Relaxed Cell Volume: 7639.859262189625 Relaxation Volume: 3.4606771112185015 Relaxed Cell Vector: [17.628555870345316, -8.81427752285216, 15.266777114872935, 2.9072414597848358e-06, -3.442208518754198e-05, 28.387116743345608] Unrelaxed Cell Vector: [17.54913360588253, -8.774566802941266, 15.197995517101479, 0.0, 0.0, 28.657615174893877] Relaxed Cell: [[ 1.76285559e+01 0.00000000e+00 0.00000000e+00] [-8.81427752e+00 1.52667771e+01 0.00000000e+00] [ 2.90724146e-06 -3.44220852e-05 2.83871167e+01]] Unrelaxed Cell: [[17.54913361 0. 0. ] [-8.7745668 15.19799552 0. ] [ 0. 0. 28.65761517]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.539844390309554, 1.5398443903081898, 1.5398443903086445] Formation Energy By Size: [1.232157458162419, 1.0406287111616166, 0.7731179737061211] Relaxation Volume By Size: [2.9757066090319313, 3.1816090284792153, 3.4606771112185015] [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: [1.53984439 1.53984439] Fitting Results: (array([1.53984439e+00, 4.04731879e-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: [1.23215746 1.04062871] Fitting Results: (array([ 0.77753977, 56.82721065]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.97570661 3.18160903] Fitting Results: (array([ 3.46444202, -61.09192665]), 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: [1.53984439 1.53984439] Fitting Results: (array([ 1.53984439e+00, -2.65440848e-10]), 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: [1.04062871 0.77311797] Fitting Results: (array([ 0.31813908, 156.05775997]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.18160903 3.46067711] Fitting Results: (array([ 3.93531259, -162.7999694 ]), 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: [1.53984439 1.53984439 1.53984439] Fitting Results: (array([1.53984439e+00, 2.10277798e-10]), array([3.73250702e-25]), 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: [1.23215746 1.04062871 0.77311797] Fitting Results: (array([ 0.57159156, 85.63026609]), array([0.00818592]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.97570661 3.18160903 3.46067711] Fitting Results: (array([ 3.67553215, -90.61410922]), array([0.00859978]), 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: [1.53984439 1.53984439 1.53984439] Fitting Results: (array([ 1.53984439e+00, -3.85898865e-09, 1.73473393e-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: [1.23215746 1.04062871 0.77311797] Fitting Results: (array([-1.63490675e-01, 6.88258641e+02, -2.56901312e+03]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.97570661 3.18160903 3.46067711] Fitting Results: (array([ 4.42896722, -708.2883334 , 2633.15378604]), 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: [1.53984439 1.53984439 1.53984439] Fitting Results: (array([ 1.53984439e+00, -1.90463538e-09, 4.06666110e-08]), 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: [1.23215746 1.04062871 0.77311797] Fitting Results: (array([-3.13329963e-02, 3.98833324e+02, -6.02242544e+03]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.97570661 3.18160903 3.46067711] Fitting Results: (array([ 4.29350995e+00, -4.11636922e+02, 6.17278759e+03]), 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: [1.53984439 1.53984439 1.53984439] Fitting Results: (array([ 1.53984439e+00, -1.25959992e-09, 1.31783059e-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: [1.23215746 1.04062871 0.77311797] Fitting Results: (array([ 5.47212541e-02, 3.03308326e+02, -1.95161000e+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: [2.97570661 3.18160903 3.46067711] Fitting Results: (array([ 4.20530718e+00, -3.13726946e+02, 2.00033593e+04]), 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: [[1.5398443903063161, 1.5398443903094183], [1.539844390307707], [1.53984439031267], [1.5398443903117778], [1.5398443903111974]] Formation Energy Fits By Size: [[0.7775397729737011, 0.3181390816558299], [0.5715915585760216], [-0.16349067537097028], [-0.03133299627323173], [0.05472125406530882]] Relaxation Volume Fits By Size: [[3.4644420222254855, 3.935312590523114], [3.675532154621952], [4.428967218577078], [4.293509952974945], [4.205307182436892]] [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" 1.5398443903094183 "source-unit" "eV" "source-std-uncert-value" 2.4464304260618736e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.507019086554647 "source-unit" "angstrom" } "host-b" { "source-value" 2.5070190865546467 "source-unit" "angstrom" } "host-c" { "source-value" 4.09394502498484 "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" 4.389995842634542 "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" 2.507019086554647 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5070190865546467 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.09394502498484 "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" 0.3181390816558299 "source-unit" "eV" "source-std-uncert-value" 0.4816297576481303 } "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" 2.507019086554647 "source-unit" "angstrom" } "host-b" { "source-value" 2.5070190865546467 "source-unit" "angstrom" } "host-c" { "source-value" 4.09394502498484 "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" 4.389995842634542 "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" 2.507019086554647 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5070190865546467 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.09394502498484 "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-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.935312590523114 "source-unit" "angstrom^3" "source-std-uncert-value" 0.493654859106663 } "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" 2.507019086554647 "source-unit" "angstrom" } "host-b" { "source-value" 2.5070190865546467 "source-unit" "angstrom" } "host-c" { "source-value" 4.09394502498484 "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" ] } } ]