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: Cr bcc Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_004 [2.876956328749657] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.38478164 0. 0. ] [ 0. 14.38478164 0. ] [ 0. 0. 14.38478164]] Unrelaxed Cell Vector: [14.384781643748285, 0.0, 14.384781643748285, 0.0, 0.0, 14.384781643748285] Unrelaxed Cell Energy: -959.5351065171458 Energy of Unrelaxed Cell With Vacancy: -959.5351065171458 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:18:52 -951.858826* 1.0711 FIRE: 1 13:18:52 -951.951303* 0.9557 FIRE: 2 13:18:52 -952.099652* 0.7536 FIRE: 3 13:18:52 -952.259897* 0.5116 FIRE: 4 13:18:52 -952.408630* 0.3927 FIRE: 5 13:18:52 -952.541666* 0.3526 FIRE: 6 13:18:52 -952.654389* 0.2840 FIRE: 7 13:18:52 -952.737564* 0.1849 FIRE: 8 13:18:52 -952.793415* 0.1806 FIRE: 9 13:18:52 -952.822879* 0.2607 FIRE: 10 13:18:52 -952.829613* 0.2453 FIRE: 11 13:18:52 -952.842041* 0.2156 FIRE: 12 13:18:52 -952.858305* 0.1743 FIRE: 13 13:18:52 -952.876105* 0.1325 FIRE: 14 13:18:52 -952.893170* 0.1142 FIRE: 15 13:18:52 -952.907670* 0.0896 FIRE: 16 13:18:52 -952.918511* 0.0628 FIRE: 17 13:18:52 -952.925902* 0.0714 FIRE: 18 13:18:52 -952.929159* 0.0704 FIRE: 19 13:18:52 -952.928427* 0.0927 FIRE: 20 13:18:52 -952.928742* 0.0918 FIRE: 21 13:18:52 -952.929351* 0.0898 FIRE: 22 13:18:52 -952.930217* 0.0870 FIRE: 23 13:18:52 -952.931287* 0.0831 FIRE: 24 13:18:52 -952.932495* 0.0784 FIRE: 25 13:18:52 -952.933772* 0.0728 FIRE: 26 13:18:52 -952.935046* 0.0663 FIRE: 27 13:18:52 -952.936372* 0.0582 FIRE: 28 13:18:52 -952.937648* 0.0482 FIRE: 29 13:18:52 -952.938749* 0.0360 FIRE: 30 13:18:52 -952.939598* 0.0242 FIRE: 31 13:18:52 -952.940113* 0.0197 FIRE: 32 13:18:52 -952.940353* 0.0247 FIRE: 33 13:18:52 -952.940485* 0.0266 FIRE: 34 13:18:52 -952.940536* 0.0262 FIRE: 35 13:18:52 -952.940637* 0.0254 FIRE: 36 13:18:52 -952.940780* 0.0241 FIRE: 37 13:18:52 -952.940957* 0.0225 FIRE: 38 13:18:52 -952.941159* 0.0205 FIRE: 39 13:18:52 -952.941373* 0.0183 FIRE: 40 13:18:52 -952.941587* 0.0158 FIRE: 41 13:18:52 -952.941812* 0.0146 FIRE: 42 13:18:53 -952.942030* 0.0132 FIRE: 43 13:18:53 -952.942218* 0.0114 FIRE: 44 13:18:53 -952.942355* 0.0091 FIRE: 45 13:18:53 -952.942431* 0.0104 FIRE: 46 13:18:53 -952.942459* 0.0145 FIRE: 47 13:18:53 -952.942464* 0.0144 FIRE: 48 13:18:53 -952.942475* 0.0141 FIRE: 49 13:18:53 -952.942490* 0.0137 FIRE: 50 13:18:53 -952.942510* 0.0132 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.750668 Iterations: 372 Function evaluations: 685 Current VFE: 2.7506676417445988 Energy of Supercell: -959.5351065171458 Unrelaxed Cell Volume: 2976.526966467843 Current Relaxed Cell Volume: 2972.2285431100904 Current Relaxation Volume: 4.298423357752654 Current Cell: [[1.43795950e+01 0.00000000e+00 0.00000000e+00] [7.51659868e-05 1.43743754e+01 0.00000000e+00] [2.58715809e-05 4.83448912e-05 1.43795920e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:07 -952.946298* 0.0147 FIRE: 1 13:19:07 -952.946337* 0.0135 FIRE: 2 13:19:07 -952.946400* 0.0112 FIRE: 3 13:19:07 -952.946470* 0.0081 FIRE: 4 13:19:07 -952.946529* 0.0059 FIRE: 5 13:19:07 -952.946569* 0.0046 FIRE: 6 13:19:07 -952.946596* 0.0039 FIRE: 7 13:19:08 -952.946619* 0.0043 FIRE: 8 13:19:08 -952.946648* 0.0039 FIRE: 9 13:19:08 -952.946679* 0.0028 FIRE: 10 13:19:08 -952.946692* 0.0016 FIRE: 11 13:19:08 -952.946693* 0.0016 FIRE: 12 13:19:08 -952.946694* 0.0015 FIRE: 13 13:19:08 -952.946695* 0.0013 FIRE: 14 13:19:08 -952.946697* 0.0012 FIRE: 15 13:19:08 -952.946698* 0.0010 FIRE: 16 13:19:08 -952.946699* 0.0008 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.750264 Iterations: 294 Function evaluations: 570 Current VFE: 2.7502635435740785 Energy of Supercell: -959.5351065171458 Unrelaxed Cell Volume: 2976.526966467843 Current Relaxed Cell Volume: 2972.226229225029 Current Relaxation Volume: 4.3007372428141935 Current Cell: [[1.43784748e+01 0.00000000e+00 0.00000000e+00] [1.80700352e-05 1.43766028e+01 0.00000000e+00] [2.98772042e-05 6.25816852e-05 1.43784731e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:23 -952.946703* 0.0015 FIRE: 1 13:19:23 -952.946703* 0.0013 FIRE: 2 13:19:24 -952.946703* 0.0011 FIRE: 3 13:19:24 -952.946704* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.750262 Iterations: 305 Function evaluations: 583 Current VFE: 2.7502618658077154 Energy of Supercell: -959.5351065171458 Unrelaxed Cell Volume: 2976.526966467843 Current Relaxed Cell Volume: 2972.2267960469767 Current Relaxation Volume: 4.30017042086638 Current Cell: [[1.43783444e+01 0.00000000e+00 0.00000000e+00] [3.43995605e-05 1.43768587e+01 0.00000000e+00] [1.78882538e-05 7.76492837e-06 1.43783502e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:58 -952.946704* 0.0010 FIRE: 1 13:19:58 -952.946704* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.750262 Iterations: 244 Function evaluations: 460 Current VFE: 2.750261677635308 Energy of Supercell: -959.5351065171458 Unrelaxed Cell Volume: 2976.526966467843 Current Relaxed Cell Volume: 2972.226499238472 Current Relaxation Volume: 4.300467229370952 Current Cell: [[1.43783308e+01 0.00000000e+00 0.00000000e+00] [2.43086358e-06 1.43768904e+01 0.00000000e+00] [2.30671852e-06 1.26384458e-05 1.43783307e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:20 -952.946704* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.750262 Iterations: 158 Function evaluations: 353 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:28 -952.946704* 0.0010 FIRE: 1 13:20:28 -952.946705* 0.0009 FIRE: 2 13:20:28 -952.946705* 0.0008 FIRE: 3 13:20:28 -952.946705* 0.0007 FIRE: 4 13:20:28 -952.946706* 0.0005 FIRE: 5 13:20:28 -952.946706* 0.0004 FIRE: 6 13:20:28 -952.946706* 0.0002 FIRE: 7 13:20:28 -952.946706* 0.0002 FIRE: 8 13:20:28 -952.946706* 0.0002 FIRE: 9 13:20:28 -952.946706* 0.0002 FIRE: 10 13:20:28 -952.946706* 0.0002 FIRE: 11 13:20:28 -952.946706* 0.0002 FIRE: 12 13:20:28 -952.946707* 0.0001 FIRE: 13 13:20:28 -952.946707* 0.0001 FIRE: 14 13:20:28 -952.946707* 0.0001 FIRE: 15 13:20:28 -952.946707* 0.0001 FIRE: 16 13:20:28 -952.946707* 0.0001 FIRE: 17 13:20:28 -952.946707* 0.0001 FIRE: 18 13:20:28 -952.946707* 0.0001 FIRE: 19 13:20:28 -952.946707* 0.0001 FIRE: 20 13:20:28 -952.946707* 0.0001 Optimization terminated successfully. Current function value: 2.750259 Iterations: 198 Function evaluations: 468 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.750259214551079 Vacancy Formation Energy (unrelaxed): 3.838140426067639 Unrelaxed Cell Volume: 2976.526966467843 Relaxed Cell Volume: 2972.226499238472 Relaxation Volume: 4.300467229370952 Relaxed Cell Vector: [14.378014295300913, 2.489328300195849e-06, 14.37752814261795, 2.3539488391863636e-06, 1.2505348824048898e-05, 14.378013228366687] Unrelaxed Cell Vector: [14.384781643748285, 0.0, 14.384781643748285, 0.0, 0.0, 14.384781643748285] Relaxed Cell: [[1.43780143e+01 0.00000000e+00 0.00000000e+00] [2.48932830e-06 1.43775281e+01 0.00000000e+00] [2.35394884e-06 1.25053488e-05 1.43780132e+01]] Unrelaxed Cell: [[14.38478164 0. 0. ] [ 0. 14.38478164 0. ] [ 0. 0. 14.38478164]] Supercell Size: 6 Unrelaxed Cell: [[17.26173797 0. 0. ] [ 0. 17.26173797 0. ] [ 0. 0. 17.26173797]] Unrelaxed Cell Vector: [17.261737972497944, 0.0, 17.261737972497944, 0.0, 0.0, 17.261737972497944] Unrelaxed Cell Energy: -1658.0766640613028 Energy of Unrelaxed Cell With Vacancy: -1658.0766640613028 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:35 -1650.400383* 1.0711 FIRE: 1 13:20:35 -1650.492860* 0.9557 FIRE: 2 13:20:35 -1650.641209* 0.7536 FIRE: 3 13:20:35 -1650.801456* 0.5116 FIRE: 4 13:20:35 -1650.950199* 0.3927 FIRE: 5 13:20:35 -1651.083263* 0.3527 FIRE: 6 13:20:35 -1651.196035* 0.2841 FIRE: 7 13:20:35 -1651.279259* 0.1850 FIRE: 8 13:20:35 -1651.335262* 0.1815 FIRE: 9 13:20:35 -1651.364920* 0.2608 FIRE: 10 13:20:35 -1651.371681* 0.2454 FIRE: 11 13:20:35 -1651.384206* 0.2158 FIRE: 12 13:20:35 -1651.400716* 0.1746 FIRE: 13 13:20:35 -1651.419049* 0.1323 FIRE: 14 13:20:35 -1651.437117* 0.1141 FIRE: 15 13:20:35 -1651.453315* 0.0899 FIRE: 16 13:20:35 -1651.466770* 0.0624 FIRE: 17 13:20:35 -1651.478237* 0.0714 FIRE: 18 13:20:35 -1651.487111* 0.0723 FIRE: 19 13:20:35 -1651.493171* 0.0871 FIRE: 20 13:20:35 -1651.496908* 0.1315 FIRE: 21 13:20:35 -1651.499691* 0.1581 FIRE: 22 13:20:35 -1651.503351* 0.1555 FIRE: 23 13:20:35 -1651.508497* 0.1139 FIRE: 24 13:20:35 -1651.513310* 0.0435 FIRE: 25 13:20:35 -1651.515457* 0.0476 FIRE: 26 13:20:35 -1651.516249* 0.0436 FIRE: 27 13:20:35 -1651.517650* 0.0361 FIRE: 28 13:20:35 -1651.519358* 0.0312 FIRE: 29 13:20:35 -1651.521052* 0.0256 FIRE: 30 13:20:35 -1651.522490* 0.0197 FIRE: 31 13:20:35 -1651.523566* 0.0276 FIRE: 32 13:20:35 -1651.524285* 0.0298 FIRE: 33 13:20:36 -1651.524717* 0.0247 FIRE: 34 13:20:36 -1651.524807* 0.0153 FIRE: 35 13:20:36 -1651.524836* 0.0150 FIRE: 36 13:20:36 -1651.524893* 0.0146 FIRE: 37 13:20:36 -1651.524971* 0.0138 FIRE: 38 13:20:36 -1651.525066* 0.0129 FIRE: 39 13:20:36 -1651.525169* 0.0118 FIRE: 40 13:20:36 -1651.525274* 0.0106 FIRE: 41 13:20:36 -1651.525372* 0.0094 FIRE: 42 13:20:36 -1651.525468* 0.0079 FIRE: 43 13:20:36 -1651.525550* 0.0064 FIRE: 44 13:20:36 -1651.525612* 0.0085 FIRE: 45 13:20:36 -1651.525652* 0.0107 FIRE: 46 13:20:36 -1651.525679* 0.0117 FIRE: 47 13:20:36 -1651.525706* 0.0113 FIRE: 48 13:20:36 -1651.525747* 0.0094 FIRE: 49 13:20:36 -1651.525807* 0.0060 FIRE: 50 13:20:36 -1651.525879* 0.0053 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.710324 Iterations: 415 Function evaluations: 739 Current VFE: 2.710323562806707 Energy of Supercell: -1658.0766640613028 Unrelaxed Cell Volume: 5143.4385980564275 Current Relaxed Cell Volume: 5139.042595830243 Current Relaxation Volume: 4.396002226184464 Current Cell: [[ 1.72568173e+01 0.00000000e+00 0.00000000e+00] [-3.26151508e-08 1.72568190e+01 0.00000000e+00] [ 6.36349445e-07 -1.28754725e-07 1.72568201e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:06 -1651.528200* 0.0053 FIRE: 1 13:21:06 -1651.528215* 0.0048 FIRE: 2 13:21:06 -1651.528241* 0.0039 FIRE: 3 13:21:06 -1651.528266* 0.0025 FIRE: 4 13:21:06 -1651.528285* 0.0018 FIRE: 5 13:21:06 -1651.528292* 0.0017 FIRE: 6 13:21:06 -1651.528290* 0.0018 FIRE: 7 13:21:06 -1651.528291* 0.0018 FIRE: 8 13:21:06 -1651.528292* 0.0017 FIRE: 9 13:21:06 -1651.528294* 0.0016 FIRE: 10 13:21:06 -1651.528296* 0.0014 FIRE: 11 13:21:06 -1651.528298* 0.0012 FIRE: 12 13:21:06 -1651.528300* 0.0011 FIRE: 13 13:21:06 -1651.528301* 0.0011 FIRE: 14 13:21:06 -1651.528303* 0.0011 FIRE: 15 13:21:06 -1651.528304* 0.0011 FIRE: 16 13:21:06 -1651.528305* 0.0009 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.710219 Iterations: 150 Function evaluations: 329 Current VFE: 2.710218535580225 Energy of Supercell: -1658.0766640613028 Unrelaxed Cell Volume: 5143.4385980564275 Current Relaxed Cell Volume: 5139.041242823184 Current Relaxation Volume: 4.397355233243616 Current Cell: [[ 1.72568178e+01 0.00000000e+00 0.00000000e+00] [-3.34465338e-08 1.72568163e+01 0.00000000e+00] [ 6.42740156e-07 -1.26981405e-07 1.72568177e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:10 -1651.528305* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.710219 Iterations: 136 Function evaluations: 306 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:15 -1651.528305* 0.0009 FIRE: 1 13:21:15 -1651.528305* 0.0009 FIRE: 2 13:21:15 -1651.528306* 0.0008 FIRE: 3 13:21:15 -1651.528307* 0.0006 FIRE: 4 13:21:15 -1651.528307* 0.0006 FIRE: 5 13:21:15 -1651.528308* 0.0006 FIRE: 6 13:21:15 -1651.528309* 0.0006 FIRE: 7 13:21:15 -1651.528310* 0.0005 FIRE: 8 13:21:15 -1651.528311* 0.0004 FIRE: 9 13:21:15 -1651.528311* 0.0003 FIRE: 10 13:21:15 -1651.528312* 0.0002 FIRE: 11 13:21:15 -1651.528312* 0.0002 FIRE: 12 13:21:15 -1651.528312* 0.0002 FIRE: 13 13:21:15 -1651.528312* 0.0001 FIRE: 14 13:21:15 -1651.528312* 0.0001 FIRE: 15 13:21:15 -1651.528312* 0.0001 FIRE: 16 13:21:15 -1651.528312* 0.0000 FIRE: 17 13:21:15 -1651.528312* 0.0001 FIRE: 18 13:21:15 -1651.528312* 0.0001 FIRE: 19 13:21:15 -1651.528312* 0.0001 FIRE: 20 13:21:15 -1651.528312* 0.0001 Optimization terminated successfully. Current function value: 2.710212 Iterations: 179 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.710211701356684 Vacancy Formation Energy (unrelaxed): 3.8381404260685485 Unrelaxed Cell Volume: 5143.4385980564275 Relaxed Cell Volume: 5139.041242823184 Relaxation Volume: 4.397355233243616 Relaxed Cell Vector: [17.25681804116173, -3.436334916403547e-08, 17.256820004795667, 6.60212426412922e-07, -1.280612419488608e-07, 17.25682004924097] Unrelaxed Cell Vector: [17.261737972497944, 0.0, 17.261737972497944, 0.0, 0.0, 17.261737972497944] Relaxed Cell: [[ 1.72568180e+01 0.00000000e+00 0.00000000e+00] [-3.43633492e-08 1.72568200e+01 0.00000000e+00] [ 6.60212426e-07 -1.28061242e-07 1.72568200e+01]] Unrelaxed Cell: [[17.26173797 0. 0. ] [ 0. 17.26173797 0. ] [ 0. 0. 17.26173797]] Supercell Size: 7 Unrelaxed Cell: [[20.1386943 0. 0. ] [ 0. 20.1386943 0. ] [ 0. 0. 20.1386943]] Unrelaxed Cell Vector: [20.1386943012476, 0.0, 20.1386943012476, 0.0, 0.0, 20.1386943012476] Unrelaxed Cell Energy: -2632.9643322826582 Energy of Unrelaxed Cell With Vacancy: -2632.9643322826582 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:25 -2625.288051* 1.0711 FIRE: 1 13:21:25 -2625.380528* 0.9557 FIRE: 2 13:21:25 -2625.528877* 0.7536 FIRE: 3 13:21:25 -2625.689123* 0.5116 FIRE: 4 13:21:25 -2625.837865* 0.3927 FIRE: 5 13:21:25 -2625.970925* 0.3527 FIRE: 6 13:21:25 -2626.083694* 0.2841 FIRE: 7 13:21:25 -2626.166919* 0.1850 FIRE: 8 13:21:25 -2626.222932* 0.1816 FIRE: 9 13:21:25 -2626.252607* 0.2608 FIRE: 10 13:21:25 -2626.259372* 0.2454 FIRE: 11 13:21:25 -2626.271901* 0.2159 FIRE: 12 13:21:25 -2626.288416* 0.1747 FIRE: 13 13:21:25 -2626.306753* 0.1323 FIRE: 14 13:21:25 -2626.324821* 0.1141 FIRE: 15 13:21:25 -2626.341030* 0.0899 FIRE: 16 13:21:25 -2626.354541* 0.0625 FIRE: 17 13:21:25 -2626.366222* 0.0715 FIRE: 18 13:21:25 -2626.375725* 0.0726 FIRE: 19 13:21:25 -2626.383265* 0.0864 FIRE: 20 13:21:25 -2626.389792* 0.1312 FIRE: 21 13:21:25 -2626.396868* 0.1591 FIRE: 22 13:21:25 -2626.405946* 0.1581 FIRE: 23 13:21:25 -2626.416574* 0.1164 FIRE: 24 13:21:25 -2626.425411* 0.0433 FIRE: 25 13:21:25 -2626.429143* 0.0469 FIRE: 26 13:21:25 -2626.429845* 0.0432 FIRE: 27 13:21:25 -2626.431084* 0.0363 FIRE: 28 13:21:25 -2626.432583* 0.0269 FIRE: 29 13:21:25 -2626.434054* 0.0163 FIRE: 30 13:21:25 -2626.435279* 0.0203 FIRE: 31 13:21:25 -2626.436176* 0.0302 FIRE: 32 13:21:25 -2626.436761* 0.0345 FIRE: 33 13:21:25 -2626.437109* 0.0322 FIRE: 34 13:21:25 -2626.437191* 0.0226 FIRE: 35 13:21:25 -2626.437218* 0.0220 FIRE: 36 13:21:25 -2626.437271* 0.0209 FIRE: 37 13:21:25 -2626.437344* 0.0193 FIRE: 38 13:21:25 -2626.437430* 0.0172 FIRE: 39 13:21:25 -2626.437522* 0.0147 FIRE: 40 13:21:25 -2626.437612* 0.0118 FIRE: 41 13:21:25 -2626.437693* 0.0087 FIRE: 42 13:21:25 -2626.437763* 0.0050 FIRE: 43 13:21:25 -2626.437811* 0.0039 FIRE: 44 13:21:25 -2626.437828* 0.0031 FIRE: 45 13:21:25 -2626.437828* 0.0031 FIRE: 46 13:21:25 -2626.437829* 0.0030 FIRE: 47 13:21:25 -2626.437831* 0.0030 FIRE: 48 13:21:25 -2626.437833* 0.0029 FIRE: 49 13:21:25 -2626.437835* 0.0028 FIRE: 50 13:21:26 -2626.437837* 0.0028 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.686860 Iterations: 322 Function evaluations: 616 Current VFE: 2.686859521248607 Energy of Supercell: -2632.9643322826582 Unrelaxed Cell Volume: 8167.589995987754 Current Relaxed Cell Volume: 8163.147140041891 Current Relaxation Volume: 4.4428559458629024 Current Cell: [[2.01350480e+01 0.00000000e+00 0.00000000e+00] [2.92792120e-05 2.01350427e+01 0.00000000e+00] [4.41464410e-05 2.50022903e-05 2.01350355e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:39 -2626.439332* 0.0028 FIRE: 1 13:21:39 -2626.439337* 0.0026 FIRE: 2 13:21:39 -2626.439344* 0.0023 FIRE: 3 13:21:39 -2626.439353* 0.0020 FIRE: 4 13:21:39 -2626.439363* 0.0016 FIRE: 5 13:21:39 -2626.439372* 0.0015 FIRE: 6 13:21:39 -2626.439381* 0.0015 FIRE: 7 13:21:39 -2626.439390* 0.0012 FIRE: 8 13:21:39 -2626.439399* 0.0008 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.686793 Iterations: 257 Function evaluations: 497 Current VFE: 2.686793015282092 Energy of Supercell: -2632.9643322826582 Unrelaxed Cell Volume: 8167.589995987754 Current Relaxed Cell Volume: 8163.148142522994 Current Relaxation Volume: 4.441853464760243 Current Cell: [[ 2.01350447e+01 0.00000000e+00 0.00000000e+00] [ 6.73249236e-07 2.01350412e+01 0.00000000e+00] [-1.56394001e-07 -4.49086452e-07 2.01350429e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:49 -2626.439399* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.686793 Iterations: 113 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:56 -2626.439399* 0.0008 FIRE: 1 13:21:56 -2626.439400* 0.0007 FIRE: 2 13:21:56 -2626.439401* 0.0014 FIRE: 3 13:21:56 -2626.439402* 0.0012 FIRE: 4 13:21:56 -2626.439404* 0.0009 FIRE: 5 13:21:56 -2626.439406* 0.0009 FIRE: 6 13:21:56 -2626.439408* 0.0009 FIRE: 7 13:21:56 -2626.439410* 0.0007 FIRE: 8 13:21:56 -2626.439412* 0.0006 FIRE: 9 13:21:56 -2626.439413* 0.0005 FIRE: 10 13:21:56 -2626.439415* 0.0004 FIRE: 11 13:21:56 -2626.439415* 0.0004 FIRE: 12 13:21:56 -2626.439415* 0.0003 FIRE: 13 13:21:57 -2626.439415* 0.0003 FIRE: 14 13:21:57 -2626.439415* 0.0002 FIRE: 15 13:21:57 -2626.439415* 0.0002 FIRE: 16 13:21:57 -2626.439415* 0.0002 FIRE: 17 13:21:57 -2626.439416* 0.0002 FIRE: 18 13:21:57 -2626.439416* 0.0002 FIRE: 19 13:21:57 -2626.439416* 0.0002 FIRE: 20 13:21:57 -2626.439416* 0.0001 Optimization terminated successfully. Current function value: 2.686776 Iterations: 194 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.686776194284448 Vacancy Formation Energy (unrelaxed): 3.838140426066275 Unrelaxed Cell Volume: 8167.589995987754 Relaxed Cell Volume: 8163.148142522994 Relaxation Volume: 4.441853464760243 Relaxed Cell Vector: [20.135028976909425, 6.812354697083516e-07, 20.135034045537566, -1.5498768905580202e-07, -4.5985730523360746e-07, 20.13503480787135] Unrelaxed Cell Vector: [20.1386943012476, 0.0, 20.1386943012476, 0.0, 0.0, 20.1386943012476] Relaxed Cell: [[ 2.01350290e+01 0.00000000e+00 0.00000000e+00] [ 6.81235470e-07 2.01350340e+01 0.00000000e+00] [-1.54987689e-07 -4.59857305e-07 2.01350348e+01]] Unrelaxed Cell: [[20.1386943 0. 0. ] [ 0. 20.1386943 0. ] [ 0. 0. 20.1386943]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.838140426067639, 3.8381404260685485, 3.838140426066275] Formation Energy By Size: [2.750259214551079, 2.710211701356684, 2.686776194284448] Relaxation Volume By Size: [4.300467229370952, 4.397355233243616, 4.441853464760243] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.83814043 3.83814043] Fitting Results: (array([ 3.83814043e+00, -2.70007591e-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: [2.75025921 2.7102117 ] Fitting Results: (array([ 2.65520138, 11.88222919]), 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: [4.30046723 4.39735523] Fitting Results: (array([ 4.53044315, -28.74699016]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.83814043 3.83814043] Fitting Results: (array([3.83814043e+00, 1.32628831e-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: [2.7102117 2.68677619] Fitting Results: (array([ 2.64691738, 13.67157361]), 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: [4.39735523 4.44185346] Fitting Results: (array([ 4.5175355 , -25.95893682]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [3.83814043 3.83814043 3.83814043] Fitting Results: (array([3.83814043e+00, 1.93394827e-10]), array([2.11870184e-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: [2.75025921 2.7102117 2.68677619] Fitting Results: (array([ 2.65148768, 12.40161144]), array([2.66173385e-06]), 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: [4.30046723 4.39735523 4.44185346] Fitting Results: (array([ 4.52465668, -27.93771867]), array([6.46217772e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [3.83814043 3.83814043 3.83814043] Fitting Results: (array([ 3.83814043e+00, 9.88845997e-09, -4.13301972e-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: [2.75025921 2.7102117 2.68677619] Fitting Results: (array([ 2.63823254, 23.26832261, -46.32494046]), 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: [4.30046723 4.39735523 4.44185346] Fitting Results: (array([ 4.50400328, -11.00583565, -72.18085217]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [3.83814043 3.83814043 3.83814043] Fitting Results: (array([ 3.83814043e+00, 5.23219515e-09, -9.68885790e-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: [2.75025921 2.7102117 2.68677619] Fitting Results: (array([ 2.64061563, 18.04934944, -108.59753777]), 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: [4.30046723 4.39735523 4.44185346] Fitting Results: (array([ 4.50771648, -19.13773885, -169.21042406]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [3.83814043 3.83814043 3.83814043] Fitting Results: (array([ 3.83814043e+00, 3.69539218e-09, -3.13974364e-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: [2.75025921 2.7102117 2.68677619] Fitting Results: (array([ 2.64216738, 16.32682422, -351.91808191]), 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: [4.30046723 4.39735523 4.44185346] Fitting Results: (array([ 4.51013432, -21.82167835, -548.33847154]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[3.8381404260697987, 3.838140426062408], [3.838140426066486], [3.838140426054658], [3.838140426056785], [3.838140426058171]] Formation Energy Fits By Size: [[2.655201381034714, 2.6469173791064726], [2.6514876830855574], [2.638232538375252], [2.640615631150618], [2.642167378000831]] Relaxation Volume Fits By Size: [[4.530443150651123, 4.517535496316082], [4.524656680555184], [4.504003278061601], [4.507716475868557], [4.510134318371678]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 3.838140426062408 "source-unit" "eV" "source-std-uncert-value" 1.6820997643664635e-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" 2.876956328749657 "source-unit" "angstrom" } "host-b" { "source-value" 2.876956328749657 "source-unit" "angstrom" } "host-c" { "source-value" 2.876956328749657 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.8381404260683945 "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" 2.876956328749657 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.876956328749657 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.876956328749657 "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" [ "Cr" ] } } { "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" 2.6469173791064726 "source-unit" "eV" "source-std-uncert-value" 0.008684857020851476 } "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" 2.876956328749657 "source-unit" "angstrom" } "host-b" { "source-value" 2.876956328749657 "source-unit" "angstrom" } "host-c" { "source-value" 2.876956328749657 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.8381404260683945 "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" 2.876956328749657 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.876956328749657 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.876956328749657 "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" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.517535496316082 "source-unit" "angstrom^3" "source-std-uncert-value" 0.018435524811520634 } "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" 2.876956328749657 "source-unit" "angstrom" } "host-b" { "source-value" 2.876956328749657 "source-unit" "angstrom" } "host-c" { "source-value" 2.876956328749657 "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" [ "Cr" ] } } ]