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: Ra bcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [4.865031160414219] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[24.3251558 0. 0. ] [ 0. 24.3251558 0. ] [ 0. 0. 24.3251558]] Unrelaxed Cell Vector: [24.325155802071095, 0.0, 24.325155802071095, 0.0, 0.0, 24.325155802071095] Unrelaxed Cell Energy: -3402.873131036041 Energy of Unrelaxed Cell With Vacancy: -3402.873131036041 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:58 -3375.650146* 2.1620 FIRE: 1 18:56:58 -3376.052543* 1.7507 FIRE: 2 18:56:58 -3376.624755* 1.1677 FIRE: 3 18:56:58 -3377.213935* 0.8698 FIRE: 4 18:56:58 -3377.796676* 0.7298 FIRE: 5 18:56:58 -3378.321776* 0.4902 FIRE: 6 18:56:58 -3378.780572* 0.4454 FIRE: 7 18:56:58 -3379.183342* 0.3321 FIRE: 8 18:56:58 -3379.528804* 0.3247 FIRE: 9 18:56:58 -3379.793275* 0.2837 FIRE: 10 18:56:58 -3379.952956* 0.2457 FIRE: 11 18:56:58 -3380.005603* 0.1731 FIRE: 12 18:56:58 -3380.018416* 0.1425 FIRE: 13 18:56:58 -3380.038597* 0.1100 FIRE: 14 18:56:58 -3380.059148* 0.0938 FIRE: 15 18:56:58 -3380.075898* 0.1184 FIRE: 16 18:56:58 -3380.088170* 0.1336 FIRE: 17 18:56:58 -3380.096416* 0.1183 FIRE: 18 18:56:58 -3380.100908* 0.1104 FIRE: 19 18:56:58 -3380.102227* 0.0949 FIRE: 20 18:56:58 -3380.102744* 0.0908 FIRE: 21 18:56:58 -3380.103686* 0.0827 FIRE: 22 18:56:58 -3380.104898* 0.0714 FIRE: 23 18:56:58 -3380.106193* 0.0574 FIRE: 24 18:56:58 -3380.107403* 0.0421 FIRE: 25 18:56:58 -3380.108410* 0.0265 FIRE: 26 18:56:58 -3380.109163* 0.0255 FIRE: 27 18:56:58 -3380.109699* 0.0245 FIRE: 28 18:56:58 -3380.109956* 0.0192 FIRE: 29 18:56:58 -3380.109899* 0.0232 FIRE: 30 18:56:58 -3380.109920* 0.0227 FIRE: 31 18:56:58 -3380.109960* 0.0218 FIRE: 32 18:56:58 -3380.110016* 0.0204 FIRE: 33 18:56:58 -3380.110085* 0.0187 FIRE: 34 18:56:58 -3380.110162* 0.0166 FIRE: 35 18:56:58 -3380.110243* 0.0145 FIRE: 36 18:56:58 -3380.110323* 0.0133 FIRE: 37 18:56:58 -3380.110404* 0.0118 FIRE: 38 18:56:58 -3380.110480* 0.0100 FIRE: 39 18:56:58 -3380.110541* 0.0076 FIRE: 40 18:56:58 -3380.110581* 0.0046 FIRE: 41 18:56:58 -3380.110596* 0.0070 FIRE: 42 18:56:58 -3380.110597* 0.0070 FIRE: 43 18:56:58 -3380.110599* 0.0069 FIRE: 44 18:56:58 -3380.110602* 0.0067 FIRE: 45 18:56:58 -3380.110605* 0.0065 FIRE: 46 18:56:58 -3380.110610* 0.0063 FIRE: 47 18:56:58 -3380.110615* 0.0060 FIRE: 48 18:56:58 -3380.110620* 0.0056 FIRE: 49 18:56:58 -3380.110625* 0.0052 FIRE: 50 18:56:58 -3380.110632* 0.0047 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -112.946533 Iterations: 658 Function evaluations: 1121 Current VFE: -112.9465334953129 Energy of Supercell: -3402.873131036041 Unrelaxed Cell Volume: 14393.515896781972 Current Relaxed Cell Volume: 14096.358502903573 Current Relaxation Volume: 297.1573938783986 Current Cell: [[ 2.16460914e+01 0.00000000e+00 0.00000000e+00] [-2.11399344e-03 2.16460921e+01 0.00000000e+00] [-1.85999319e-03 -1.18920525e-03 3.00848567e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:56 -3502.208172* 13.7241 FIRE: 1 18:57:56 -3509.896619* 8.5403 FIRE: 2 18:57:56 -3515.345111* 5.1463 FIRE: 3 18:57:56 -3519.280202* 4.1467 FIRE: 4 18:57:56 -3522.157622* 3.4399 FIRE: 5 18:57:56 -3524.249911* 2.6176 FIRE: 6 18:57:57 -3525.712652* 2.0116 FIRE: 7 18:57:57 -3526.635555* 1.9064 FIRE: 8 18:57:57 -3527.083920* 1.8050 FIRE: 9 18:57:57 -3527.101331* 2.2465 FIRE: 10 18:57:57 -3527.392118* 1.9081 FIRE: 11 18:57:57 -3527.829896* 1.3766 FIRE: 12 18:57:57 -3528.218562* 0.8970 FIRE: 13 18:57:57 -3528.429008* 0.7606 FIRE: 14 18:57:57 -3528.467388* 0.7188 FIRE: 15 18:57:57 -3528.479663* 0.6924 FIRE: 16 18:57:57 -3528.502300* 0.6412 FIRE: 17 18:57:57 -3528.531860* 0.5690 FIRE: 18 18:57:57 -3528.564063* 0.4808 FIRE: 19 18:57:57 -3528.594668* 0.3836 FIRE: 20 18:57:57 -3528.620371* 0.3043 FIRE: 21 18:57:57 -3528.639594* 0.3391 FIRE: 22 18:57:57 -3528.653919* 0.3484 FIRE: 23 18:57:57 -3528.664351* 0.3365 FIRE: 24 18:57:58 -3528.673597* 0.3495 FIRE: 25 18:57:58 -3528.684401* 0.3248 FIRE: 26 18:57:58 -3528.697869* 0.2591 FIRE: 27 18:57:58 -3528.712681* 0.2252 FIRE: 28 18:57:58 -3528.725545* 0.1689 FIRE: 29 18:57:58 -3528.732288* 0.1410 FIRE: 30 18:57:58 -3528.733125* 0.1317 FIRE: 31 18:57:58 -3528.734627* 0.1139 FIRE: 32 18:57:58 -3528.736487* 0.0888 FIRE: 33 18:57:58 -3528.738348* 0.0739 FIRE: 34 18:57:58 -3528.739891* 0.0681 FIRE: 35 18:57:58 -3528.740934* 0.0607 FIRE: 36 18:57:58 -3528.741497* 0.0519 FIRE: 37 18:57:58 -3528.741793* 0.0661 FIRE: 38 18:57:58 -3528.742029* 0.0733 FIRE: 39 18:57:58 -3528.742389* 0.0667 FIRE: 40 18:57:58 -3528.742893* 0.0463 FIRE: 41 18:57:58 -3528.743365* 0.0419 FIRE: 42 18:57:58 -3528.743589* 0.0408 FIRE: 43 18:57:58 -3528.743653* 0.0394 FIRE: 44 18:57:58 -3528.743772* 0.0366 FIRE: 45 18:57:59 -3528.743930* 0.0327 FIRE: 46 18:57:59 -3528.744106* 0.0278 FIRE: 47 18:57:59 -3528.744278* 0.0221 FIRE: 48 18:57:59 -3528.744427* 0.0161 FIRE: 49 18:57:59 -3528.744542* 0.0223 FIRE: 50 18:57:59 -3528.744626* 0.0292 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -141.335573 Iterations: 383 Function evaluations: 703 Current VFE: -141.33557286504902 Energy of Supercell: -3402.873131036041 Unrelaxed Cell Volume: 14393.515896781972 Current Relaxed Cell Volume: 14035.856319395458 Current Relaxation Volume: 357.6595773865138 Current Cell: [[ 2.14916558e+01 0.00000000e+00 0.00000000e+00] [-1.23853417e-03 2.14916552e+01 0.00000000e+00] [-1.82159966e-03 -1.70473417e-03 3.03877940e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:40 -3530.597211* 0.3284 FIRE: 1 18:58:40 -3530.602476* 0.2402 FIRE: 2 18:58:40 -3530.608022* 0.1037 FIRE: 3 18:58:40 -3530.611240* 0.1121 FIRE: 4 18:58:40 -3530.612543* 0.0901 FIRE: 5 18:58:40 -3530.612851* 0.0863 FIRE: 6 18:58:40 -3530.613376* 0.0786 FIRE: 7 18:58:40 -3530.613971* 0.0672 FIRE: 8 18:58:40 -3530.614484* 0.0522 FIRE: 9 18:58:40 -3530.614816* 0.0340 FIRE: 10 18:58:40 -3530.614960* 0.0313 FIRE: 11 18:58:40 -3530.614991* 0.0454 FIRE: 12 18:58:40 -3530.615004* 0.0446 FIRE: 13 18:58:40 -3530.615030* 0.0429 FIRE: 14 18:58:40 -3530.615067* 0.0406 FIRE: 15 18:58:40 -3530.615111* 0.0375 FIRE: 16 18:58:40 -3530.615160* 0.0338 FIRE: 17 18:58:40 -3530.615209* 0.0296 FIRE: 18 18:58:40 -3530.615257* 0.0250 FIRE: 19 18:58:40 -3530.615304* 0.0197 FIRE: 20 18:58:40 -3530.615347* 0.0137 FIRE: 21 18:58:40 -3530.615384* 0.0110 FIRE: 22 18:58:40 -3530.615414* 0.0130 FIRE: 23 18:58:40 -3530.615441* 0.0141 FIRE: 24 18:58:40 -3530.615470* 0.0143 FIRE: 25 18:58:40 -3530.615504* 0.0156 FIRE: 26 18:58:40 -3530.615543* 0.0151 FIRE: 27 18:58:40 -3530.615580* 0.0121 FIRE: 28 18:58:40 -3530.615603* 0.0061 FIRE: 29 18:58:40 -3530.615602* 0.0049 FIRE: 30 18:58:40 -3530.615603* 0.0047 FIRE: 31 18:58:40 -3530.615605* 0.0043 FIRE: 32 18:58:40 -3530.615608* 0.0037 FIRE: 33 18:58:40 -3530.615611* 0.0030 FIRE: 34 18:58:40 -3530.615613* 0.0022 FIRE: 35 18:58:40 -3530.615614* 0.0021 FIRE: 36 18:58:40 -3530.615615* 0.0026 FIRE: 37 18:58:40 -3530.615615* 0.0029 FIRE: 38 18:58:41 -3530.615615* 0.0028 FIRE: 39 18:58:41 -3530.615615* 0.0028 FIRE: 40 18:58:41 -3530.615616* 0.0027 FIRE: 41 18:58:41 -3530.615616* 0.0026 FIRE: 42 18:58:41 -3530.615616* 0.0025 FIRE: 43 18:58:41 -3530.615616* 0.0023 FIRE: 44 18:58:41 -3530.615616* 0.0021 FIRE: 45 18:58:41 -3530.615617* 0.0019 FIRE: 46 18:58:41 -3530.615617* 0.0017 FIRE: 47 18:58:41 -3530.615617* 0.0014 FIRE: 48 18:58:41 -3530.615617* 0.0011 FIRE: 49 18:58:41 -3530.615617* 0.0010 FIRE: 50 18:58:41 -3530.615618* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -141.354267 Iterations: 611 Function evaluations: 1034 Current VFE: -141.35426659728319 Energy of Supercell: -3402.873131036041 Unrelaxed Cell Volume: 14393.515896781972 Current Relaxed Cell Volume: 14035.790185199472 Current Relaxation Volume: 357.72571158249957 Current Cell: [[ 2.14903012e+01 0.00000000e+00 0.00000000e+00] [-1.40810799e-05 2.14903009e+01 0.00000000e+00] [-7.82491431e-06 -6.79776774e-06 3.03914812e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:06 -3530.615905* 0.0041 FIRE: 1 18:59:06 -3530.615906* 0.0027 FIRE: 2 18:59:06 -3530.615907* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -141.354268 Iterations: 136 Function evaluations: 316 Current VFE: -141.35426811526895 Energy of Supercell: -3402.873131036041 Unrelaxed Cell Volume: 14393.515896781972 Current Relaxed Cell Volume: 14035.790195334737 Current Relaxation Volume: 357.7257014472343 Current Cell: [[ 2.14902952e+01 0.00000000e+00 0.00000000e+00] [-1.37637551e-05 2.14902952e+01 0.00000000e+00] [-8.00597390e-06 -6.91056593e-06 3.03914979e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:17 -3530.615907* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -141.354268 Iterations: 130 Function evaluations: 297 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:23 -3530.615907* 0.0009 FIRE: 1 18:59:23 -3530.615907* 0.0009 FIRE: 2 18:59:23 -3530.615907* 0.0009 FIRE: 3 18:59:23 -3530.615907* 0.0006 FIRE: 4 18:59:23 -3530.615907* 0.0003 FIRE: 5 18:59:23 -3530.615907* 0.0003 FIRE: 6 18:59:23 -3530.615907* 0.0002 FIRE: 7 18:59:23 -3530.615907* 0.0002 FIRE: 8 18:59:23 -3530.615907* 0.0002 FIRE: 9 18:59:23 -3530.615907* 0.0001 FIRE: 10 18:59:23 -3530.615907* 0.0001 FIRE: 11 18:59:23 -3530.615907* 0.0001 FIRE: 12 18:59:23 -3530.615907* 0.0001 FIRE: 13 18:59:23 -3530.615907* 0.0002 FIRE: 14 18:59:23 -3530.615907* 0.0002 FIRE: 15 18:59:23 -3530.615907* 0.0002 FIRE: 16 18:59:23 -3530.615907* 0.0002 FIRE: 17 18:59:23 -3530.615907* 0.0001 FIRE: 18 18:59:23 -3530.615907* 0.0001 FIRE: 19 18:59:23 -3530.615907* 0.0001 FIRE: 20 18:59:23 -3530.615907* 0.0001 Optimization terminated successfully. Current function value: -141.354269 Iterations: 233 Function evaluations: 512 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -141.3542685737948 Vacancy Formation Energy (unrelaxed): 13.611492524146342 Unrelaxed Cell Volume: 14393.515896781972 Relaxed Cell Volume: 14035.790195334737 Relaxation Volume: 357.7257014472343 Relaxed Cell Vector: [21.490292165949455, -3.292084580872441e-06, 21.49029274426801, -1.0593865796707741e-05, -7.1481283995783325e-06, 30.391503883064594] Unrelaxed Cell Vector: [24.325155802071095, 0.0, 24.325155802071095, 0.0, 0.0, 24.325155802071095] Relaxed Cell: [[ 2.14902922e+01 0.00000000e+00 0.00000000e+00] [-3.29208458e-06 2.14902927e+01 0.00000000e+00] [-1.05938658e-05 -7.14812840e-06 3.03915039e+01]] Unrelaxed Cell: [[24.3251558 0. 0. ] [ 0. 24.3251558 0. ] [ 0. 0. 24.3251558]] Supercell Size: 6 Unrelaxed Cell: [[29.19018696 0. 0. ] [ 0. 29.19018696 0. ] [ 0. 0. 29.19018696]] Unrelaxed Cell Vector: [29.190186962485313, 0.0, 29.190186962485313, 0.0, 0.0, 29.190186962485313] Unrelaxed Cell Energy: -5880.164770429105 Energy of Unrelaxed Cell With Vacancy: -5880.164770429105 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:59:37 -5852.941785* 2.1620 FIRE: 1 18:59:37 -5853.344189* 1.7507 FIRE: 2 18:59:37 -5853.916404* 1.1677 FIRE: 3 18:59:37 -5854.505548* 0.8699 FIRE: 4 18:59:37 -5855.088171* 0.7301 FIRE: 5 18:59:37 -5855.613114* 0.4918 FIRE: 6 18:59:37 -5856.072065* 0.4480 FIRE: 7 18:59:37 -5856.479972* 0.3366 FIRE: 8 18:59:37 -5856.857506* 0.3489 FIRE: 9 18:59:37 -5857.224560* 0.3151 FIRE: 10 18:59:37 -5857.585233* 0.2654 FIRE: 11 18:59:37 -5857.915061* 0.3110 FIRE: 12 18:59:37 -5858.180582* 0.3100 FIRE: 13 18:59:37 -5858.366926* 0.2387 FIRE: 14 18:59:37 -5858.479815* 0.2071 FIRE: 15 18:59:37 -5858.540301* 0.3081 FIRE: 16 18:59:37 -5858.566482* 0.2182 FIRE: 17 18:59:37 -5858.592887* 0.1653 FIRE: 18 18:59:37 -5858.627786* 0.0833 FIRE: 19 18:59:37 -5858.654314* 0.0941 FIRE: 20 18:59:37 -5858.667371* 0.0910 FIRE: 21 18:59:37 -5858.670926* 0.1182 FIRE: 22 18:59:37 -5858.672655* 0.1114 FIRE: 23 18:59:37 -5858.675761* 0.0985 FIRE: 24 18:59:37 -5858.679645* 0.0808 FIRE: 25 18:59:37 -5858.683632* 0.0624 FIRE: 26 18:59:37 -5858.687118* 0.0490 FIRE: 27 18:59:37 -5858.689656* 0.0321 FIRE: 28 18:59:37 -5858.691016* 0.0241 FIRE: 29 18:59:37 -5858.691298* 0.0325 FIRE: 30 18:59:37 -5858.691346* 0.0318 FIRE: 31 18:59:37 -5858.691440* 0.0305 FIRE: 32 18:59:37 -5858.691575* 0.0285 FIRE: 33 18:59:37 -5858.691744* 0.0261 FIRE: 34 18:59:37 -5858.691938* 0.0232 FIRE: 35 18:59:37 -5858.692150* 0.0200 FIRE: 36 18:59:37 -5858.692370* 0.0168 FIRE: 37 18:59:37 -5858.692616* 0.0152 FIRE: 38 18:59:37 -5858.692880* 0.0133 FIRE: 39 18:59:37 -5858.693150* 0.0125 FIRE: 40 18:59:37 -5858.693413* 0.0122 FIRE: 41 18:59:37 -5858.693658* 0.0118 FIRE: 42 18:59:37 -5858.693881* 0.0114 FIRE: 43 18:59:37 -5858.694091* 0.0123 FIRE: 44 18:59:37 -5858.694299* 0.0123 FIRE: 45 18:59:37 -5858.694503* 0.0108 FIRE: 46 18:59:37 -5858.694677* 0.0079 FIRE: 47 18:59:37 -5858.694772* 0.0046 FIRE: 48 18:59:37 -5858.694730* 0.0046 FIRE: 49 18:59:37 -5858.694735* 0.0043 FIRE: 50 18:59:37 -5858.694744* 0.0038 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -198.237598 Iterations: 493 Function evaluations: 886 Current VFE: -198.2375977807742 Energy of Supercell: -5880.164770429105 Unrelaxed Cell Volume: 24871.995469639267 Current Relaxed Cell Volume: 24384.09373343461 Current Relaxation Volume: 487.90173620465794 Current Cell: [[ 2.59987596e+01 0.00000000e+00 0.00000000e+00] [ 6.89202596e-04 2.59987621e+01 0.00000000e+00] [ 3.56709584e-03 -5.83771923e-03 3.60745831e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:02 -6064.790876* 17.4634 FIRE: 1 19:00:02 -6075.813966* 11.3977 FIRE: 2 19:00:02 -6084.328266* 7.3373 FIRE: 3 19:00:02 -6091.123243* 5.0217 FIRE: 4 19:00:02 -6096.690592* 4.6474 FIRE: 5 19:00:02 -6101.321027* 4.2775 FIRE: 6 19:00:02 -6105.176691* 3.7991 FIRE: 7 19:00:02 -6108.342461* 3.2066 FIRE: 8 19:00:02 -6110.873047* 2.5021 FIRE: 9 19:00:02 -6112.803105* 1.7933 FIRE: 10 19:00:02 -6114.165173* 1.5667 FIRE: 11 19:00:02 -6115.004145* 2.0448 FIRE: 12 19:00:02 -6115.384854* 2.1845 FIRE: 13 19:00:02 -6115.395525* 2.1836 FIRE: 14 19:00:02 -6116.096939* 1.5524 FIRE: 15 19:00:02 -6116.800834* 0.7518 FIRE: 16 19:00:02 -6117.015769* 0.9193 FIRE: 17 19:00:02 -6117.052153* 0.8305 FIRE: 18 19:00:02 -6117.111505* 0.6661 FIRE: 19 19:00:02 -6117.173439* 0.4545 FIRE: 20 19:00:02 -6117.220823* 0.4219 FIRE: 21 19:00:02 -6117.249537* 0.5729 FIRE: 22 19:00:02 -6117.269673* 0.6383 FIRE: 23 19:00:02 -6117.293959* 0.6051 FIRE: 24 19:00:02 -6117.331283* 0.4636 FIRE: 25 19:00:02 -6117.376579* 0.2580 FIRE: 26 19:00:02 -6117.413445* 0.1637 FIRE: 27 19:00:02 -6117.431125* 0.2898 FIRE: 28 19:00:02 -6117.440387* 0.3322 FIRE: 29 19:00:02 -6117.443824* 0.3049 FIRE: 30 19:00:02 -6117.449675* 0.2524 FIRE: 31 19:00:02 -6117.456226* 0.1791 FIRE: 32 19:00:02 -6117.461630* 0.0916 FIRE: 33 19:00:02 -6117.464554* 0.0735 FIRE: 34 19:00:02 -6117.464892* 0.0839 FIRE: 35 19:00:02 -6117.464979* 0.0823 FIRE: 36 19:00:02 -6117.465148* 0.0791 FIRE: 37 19:00:02 -6117.465390* 0.0745 FIRE: 38 19:00:02 -6117.465690* 0.0685 FIRE: 39 19:00:02 -6117.466032* 0.0642 FIRE: 40 19:00:02 -6117.466398* 0.0608 FIRE: 41 19:00:02 -6117.466772* 0.0571 FIRE: 42 19:00:02 -6117.467177* 0.0526 FIRE: 43 19:00:02 -6117.467597* 0.0473 FIRE: 44 19:00:02 -6117.468018* 0.0414 FIRE: 45 19:00:02 -6117.468435* 0.0351 FIRE: 46 19:00:02 -6117.468864* 0.0343 FIRE: 47 19:00:02 -6117.469341* 0.0385 FIRE: 48 19:00:02 -6117.469908* 0.0420 FIRE: 49 19:00:02 -6117.470582* 0.0400 FIRE: 50 19:00:02 -6117.471324* 0.0315 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -254.911337 Iterations: 609 Function evaluations: 1028 Current VFE: -254.91133670022282 Energy of Supercell: -5880.164770429105 Unrelaxed Cell Volume: 24871.995469639267 Current Relaxed Cell Volume: 24255.464642814564 Current Relaxation Volume: 616.5308268247027 Current Cell: [[ 2.57900046e+01 0.00000000e+00 0.00000000e+00] [ 2.04802020e-03 2.57900053e+01 0.00000000e+00] [ 3.22135349e-04 -1.99147610e-04 3.64675634e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:30 -6121.464615* 0.3761 FIRE: 1 19:00:30 -6121.471459* 0.2754 FIRE: 2 19:00:30 -6121.479429* 0.1207 FIRE: 3 19:00:30 -6121.484991* 0.1055 FIRE: 4 19:00:30 -6121.488226* 0.1206 FIRE: 5 19:00:30 -6121.489551* 0.1447 FIRE: 6 19:00:30 -6121.490015* 0.1335 FIRE: 7 19:00:30 -6121.490812* 0.1125 FIRE: 8 19:00:30 -6121.491738* 0.0842 FIRE: 9 19:00:30 -6121.492595* 0.0524 FIRE: 10 19:00:30 -6121.493258* 0.0323 FIRE: 11 19:00:30 -6121.493693* 0.0214 FIRE: 12 19:00:30 -6121.493929* 0.0200 FIRE: 13 19:00:30 -6121.494023* 0.0423 FIRE: 14 19:00:30 -6121.494044* 0.0416 FIRE: 15 19:00:30 -6121.494084* 0.0403 FIRE: 16 19:00:30 -6121.494140* 0.0383 FIRE: 17 19:00:30 -6121.494209* 0.0358 FIRE: 18 19:00:30 -6121.494286* 0.0327 FIRE: 19 19:00:30 -6121.494366* 0.0291 FIRE: 20 19:00:30 -6121.494444* 0.0251 FIRE: 21 19:00:30 -6121.494525* 0.0202 FIRE: 22 19:00:30 -6121.494603* 0.0145 FIRE: 23 19:00:30 -6121.494672* 0.0094 FIRE: 24 19:00:30 -6121.494731* 0.0137 FIRE: 25 19:00:30 -6121.494783* 0.0189 FIRE: 26 19:00:30 -6121.494836* 0.0223 FIRE: 27 19:00:30 -6121.494899* 0.0231 FIRE: 28 19:00:31 -6121.494974* 0.0209 FIRE: 29 19:00:31 -6121.495052* 0.0152 FIRE: 30 19:00:31 -6121.495110* 0.0063 FIRE: 31 19:00:31 -6121.495124* 0.0041 FIRE: 32 19:00:31 -6121.495126* 0.0038 FIRE: 33 19:00:31 -6121.495128* 0.0034 FIRE: 34 19:00:31 -6121.495132* 0.0028 FIRE: 35 19:00:31 -6121.495135* 0.0021 FIRE: 36 19:00:31 -6121.495138* 0.0015 FIRE: 37 19:00:31 -6121.495140* 0.0010 FIRE: 38 19:00:31 -6121.495140* 0.0017 FIRE: 39 19:00:31 -6121.495140* 0.0017 FIRE: 40 19:00:31 -6121.495140* 0.0017 FIRE: 41 19:00:31 -6121.495140* 0.0016 FIRE: 42 19:00:31 -6121.495140* 0.0016 FIRE: 43 19:00:31 -6121.495140* 0.0015 FIRE: 44 19:00:31 -6121.495140* 0.0014 FIRE: 45 19:00:31 -6121.495141* 0.0013 FIRE: 46 19:00:31 -6121.495141* 0.0012 FIRE: 47 19:00:31 -6121.495141* 0.0010 FIRE: 48 19:00:31 -6121.495141* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: -254.942089 Iterations: 348 Function evaluations: 643 Current VFE: -254.9420888450877 Energy of Supercell: -5880.164770429105 Unrelaxed Cell Volume: 24871.995469639267 Current Relaxed Cell Volume: 24255.371522803776 Current Relaxation Volume: 616.6239468354906 Current Cell: [[ 2.57888191e+01 0.00000000e+00 0.00000000e+00] [ 4.63701615e-05 2.57888197e+01 0.00000000e+00] [ 2.06734284e-04 -3.90055255e-04 3.64707765e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:52 -6121.495367* 0.0019 FIRE: 1 19:00:52 -6121.495367* 0.0014 FIRE: 2 19:00:52 -6121.495367* 0.0006 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -254.942092 Iterations: 349 Function evaluations: 628 Current VFE: -254.94209241602766 Energy of Supercell: -5880.164770429105 Unrelaxed Cell Volume: 24871.995469639267 Current Relaxed Cell Volume: 24255.3718133679 Current Relaxation Volume: 616.6236562713675 Current Cell: [[2.57888182e+01 0.00000000e+00 0.00000000e+00] [9.05929387e-06 2.57888175e+01 0.00000000e+00] [1.15740139e-06 6.07891227e-07 3.64707813e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:01:17 -6121.495370* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -254.942092 Iterations: 120 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:01:33 -6121.495370* 0.0008 FIRE: 1 19:01:33 -6121.495370* 0.0007 FIRE: 2 19:01:33 -6121.495371* 0.0005 FIRE: 3 19:01:33 -6121.495371* 0.0004 FIRE: 4 19:01:33 -6121.495371* 0.0002 FIRE: 5 19:01:33 -6121.495371* 0.0004 FIRE: 6 19:01:33 -6121.495371* 0.0003 FIRE: 7 19:01:33 -6121.495371* 0.0003 FIRE: 8 19:01:33 -6121.495371* 0.0002 FIRE: 9 19:01:33 -6121.495371* 0.0002 FIRE: 10 19:01:33 -6121.495371* 0.0001 FIRE: 11 19:01:33 -6121.495371* 0.0001 FIRE: 12 19:01:33 -6121.495371* 0.0001 FIRE: 13 19:01:33 -6121.495371* 0.0001 FIRE: 14 19:01:33 -6121.495371* 0.0001 FIRE: 15 19:01:33 -6121.495371* 0.0001 FIRE: 16 19:01:33 -6121.495371* 0.0001 FIRE: 17 19:01:33 -6121.495371* 0.0001 FIRE: 18 19:01:33 -6121.495371* 0.0001 FIRE: 19 19:01:33 -6121.495371* 0.0001 FIRE: 20 19:01:33 -6121.495371* 0.0001 Optimization terminated successfully. Current function value: -254.942093 Iterations: 166 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -254.942092853933 Vacancy Formation Energy (unrelaxed): 13.611492524138157 Unrelaxed Cell Volume: 24871.995469639267 Relaxed Cell Volume: 24255.3718133679 Relaxation Volume: 616.6236562713675 Relaxed Cell Vector: [25.788816726118462, 9.004450694970026e-06, 25.788816639150433, 1.1853822655353833e-06, 6.088771317066715e-07, 36.47078357299115] Unrelaxed Cell Vector: [29.190186962485313, 0.0, 29.190186962485313, 0.0, 0.0, 29.190186962485313] Relaxed Cell: [[2.57888167e+01 0.00000000e+00 0.00000000e+00] [9.00445069e-06 2.57888166e+01 0.00000000e+00] [1.18538227e-06 6.08877132e-07 3.64707836e+01]] Unrelaxed Cell: [[29.19018696 0. 0. ] [ 0. 29.19018696 0. ] [ 0. 0. 29.19018696]] Supercell Size: 7 Unrelaxed Cell: [[34.05521812 0. 0. ] [ 0. 34.05521812 0. ] [ 0. 0. 34.05521812]] Unrelaxed Cell Vector: [34.05521812289953, 0.0, 34.05521812289953, 0.0, 0.0, 34.05521812289953] Unrelaxed Cell Energy: -9337.4838715649 Energy of Unrelaxed Cell With Vacancy: -9337.4838715649 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:01:52 -9310.260887* 2.1620 FIRE: 1 19:01:52 -9310.663290* 1.7507 FIRE: 2 19:01:52 -9311.235505* 1.1677 FIRE: 3 19:01:52 -9311.824645* 0.8699 FIRE: 4 19:01:52 -9312.407247* 0.7301 FIRE: 5 19:01:52 -9312.932134* 0.4918 FIRE: 6 19:01:52 -9313.390988* 0.4482 FIRE: 7 19:01:52 -9313.798788* 0.3370 FIRE: 8 19:01:52 -9314.176811* 0.3490 FIRE: 9 19:01:52 -9314.550290* 0.3158 FIRE: 10 19:01:52 -9314.942904* 0.2743 FIRE: 11 19:01:52 -9315.362453* 0.3116 FIRE: 12 19:01:52 -9315.791995* 0.3251 FIRE: 13 19:01:52 -9316.198308* 0.3000 FIRE: 14 19:01:52 -9316.558950* 0.3159 FIRE: 15 19:01:52 -9316.877956* 0.2864 FIRE: 16 19:01:52 -9317.173629* 0.2252 FIRE: 17 19:01:52 -9317.460974* 0.2163 FIRE: 18 19:01:52 -9317.743660* 0.1892 FIRE: 19 19:01:52 -9318.011003* 0.1499 FIRE: 20 19:01:52 -9318.245877* 0.1217 FIRE: 21 19:01:52 -9318.436411* 0.1023 FIRE: 22 19:01:52 -9318.578001* 0.0669 FIRE: 23 19:01:52 -9318.671134* 0.0887 FIRE: 24 19:01:52 -9318.710507* 0.0625 FIRE: 25 19:01:52 -9318.728895* 0.0666 FIRE: 26 19:01:52 -9318.736366* 0.1023 FIRE: 27 19:01:52 -9318.749004* 0.0485 FIRE: 28 19:01:52 -9318.746807* 0.0907 FIRE: 29 19:01:52 -9318.750975* 0.0647 FIRE: 30 19:01:52 -9318.755339* 0.0353 FIRE: 31 19:01:52 -9318.756437* 0.0399 FIRE: 32 19:01:52 -9318.756641* 0.0377 FIRE: 33 19:01:52 -9318.757014* 0.0337 FIRE: 34 19:01:52 -9318.757493* 0.0312 FIRE: 35 19:01:53 -9318.758014* 0.0309 FIRE: 36 19:01:53 -9318.758534* 0.0306 FIRE: 37 19:01:53 -9318.759048* 0.0303 FIRE: 38 19:01:53 -9318.759590* 0.0338 FIRE: 39 19:01:53 -9318.760277* 0.0370 FIRE: 40 19:01:53 -9318.761185* 0.0360 FIRE: 41 19:01:53 -9318.762362* 0.0302 FIRE: 42 19:01:53 -9318.763784* 0.0274 FIRE: 43 19:01:53 -9318.765390* 0.0263 FIRE: 44 19:01:53 -9318.767194* 0.0249 FIRE: 45 19:01:53 -9318.769339* 0.0231 FIRE: 46 19:01:53 -9318.771898* 0.0212 FIRE: 47 19:01:53 -9318.774748* 0.0262 FIRE: 48 19:01:53 -9318.777888* 0.0266 FIRE: 49 19:01:53 -9318.781363* 0.0176 FIRE: 50 19:01:53 -9318.784929* 0.0174 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -275.235146 Iterations: 263 Function evaluations: 520 Current VFE: -275.23514586537567 Energy of Supercell: -9337.4838715649 Unrelaxed Cell Volume: 39495.8076207697 Current Relaxed Cell Volume: 38849.01791117314 Current Relaxation Volume: 646.78970959656 Current Cell: [[ 4.18394446e+01 0.00000000e+00 0.00000000e+00] [ 7.52170221e-04 3.04717263e+01 0.00000000e+00] [ 5.46530487e-04 -3.35908677e-04 3.04717274e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:02:20 -9599.107525* 21.2935 FIRE: 1 19:02:20 -9615.771495* 14.8512 FIRE: 2 19:02:20 -9629.849517* 10.3329 FIRE: 3 19:02:20 -9642.035556* 7.1991 FIRE: 4 19:02:20 -9652.773496* 6.5126 FIRE: 5 19:02:20 -9662.344784* 6.2747 FIRE: 6 19:02:20 -9670.927447* 5.9753 FIRE: 7 19:02:20 -9678.632802* 5.6134 FIRE: 8 19:02:20 -9685.539632* 5.1844 FIRE: 9 19:02:20 -9691.698651* 4.6948 FIRE: 10 19:02:20 -9697.147200* 4.1523 FIRE: 11 19:02:20 -9701.917238* 3.5683 FIRE: 12 19:02:20 -9706.039789* 2.9549 FIRE: 13 19:02:20 -9709.548201* 2.3240 FIRE: 14 19:02:20 -9712.476957* 1.7153 FIRE: 15 19:02:20 -9714.863266* 1.4424 FIRE: 16 19:02:20 -9716.746106* 1.6321 FIRE: 17 19:02:21 -9718.166341* 1.6411 FIRE: 18 19:02:21 -9719.167829* 1.4719 FIRE: 19 19:02:21 -9719.793992* 1.1584 FIRE: 20 19:02:21 -9720.085285* 1.4923 FIRE: 21 19:02:21 -9721.286070* 0.5661 FIRE: 22 19:02:21 -9721.650963* 0.6240 FIRE: 23 19:02:21 -9721.765866* 0.4605 FIRE: 24 19:02:21 -9721.884896* 0.3559 FIRE: 25 19:02:21 -9721.948809* 0.5389 FIRE: 26 19:02:21 -9722.010101* 0.5118 FIRE: 27 19:02:21 -9722.095835* 0.2830 FIRE: 28 19:02:21 -9722.166890* 0.1817 FIRE: 29 19:02:21 -9722.203027* 0.2145 FIRE: 30 19:02:21 -9722.219565* 0.2139 FIRE: 31 19:02:21 -9722.225502* 0.1888 FIRE: 32 19:02:21 -9722.235039* 0.1419 FIRE: 33 19:02:21 -9722.244587* 0.1140 FIRE: 34 19:02:21 -9722.251021* 0.0931 FIRE: 35 19:02:21 -9722.253432* 0.0763 FIRE: 36 19:02:21 -9722.253655* 0.1098 FIRE: 37 19:02:21 -9722.254026* 0.1072 FIRE: 38 19:02:21 -9722.254729* 0.1021 FIRE: 39 19:02:21 -9722.255693* 0.0946 FIRE: 40 19:02:21 -9722.256823* 0.0851 FIRE: 41 19:02:21 -9722.258011* 0.0739 FIRE: 42 19:02:21 -9722.259153* 0.0616 FIRE: 43 19:02:21 -9722.260164* 0.0543 FIRE: 44 19:02:21 -9722.261064* 0.0536 FIRE: 45 19:02:21 -9722.261787* 0.0520 FIRE: 46 19:02:21 -9722.262344* 0.0489 FIRE: 47 19:02:21 -9722.262853* 0.0441 FIRE: 48 19:02:21 -9722.263490* 0.0494 FIRE: 49 19:02:21 -9722.264395* 0.0501 FIRE: 50 19:02:21 -9722.265559* 0.0421 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -413.401210 Iterations: 194 Function evaluations: 423 Current VFE: -413.4012104013909 Energy of Supercell: -9337.4838715649 Unrelaxed Cell Volume: 39495.8076207697 Current Relaxed Cell Volume: 38518.07531508027 Current Relaxation Volume: 977.7323056894311 Current Cell: [[ 4.25463226e+01 0.00000000e+00 0.00000000e+00] [ 7.23068559e-04 3.00885518e+01 0.00000000e+00] [ 5.59317974e-04 -3.47841855e-04 3.00885503e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:02:47 -9737.273589* 0.5611 FIRE: 1 19:02:47 -9737.289010* 0.4032 FIRE: 2 19:02:47 -9737.305496* 0.1634 FIRE: 3 19:02:47 -9737.315575* 0.1572 FIRE: 4 19:02:47 -9737.320990* 0.1878 FIRE: 5 19:02:47 -9737.322805* 0.2424 FIRE: 6 19:02:47 -9737.323904* 0.2219 FIRE: 7 19:02:47 -9737.325786* 0.1836 FIRE: 8 19:02:47 -9737.327955* 0.1325 FIRE: 9 19:02:47 -9737.329941* 0.0769 FIRE: 10 19:02:47 -9737.331459* 0.0468 FIRE: 11 19:02:47 -9737.332450* 0.0329 FIRE: 12 19:02:47 -9737.332985* 0.0416 FIRE: 13 19:02:47 -9737.333208* 0.0644 FIRE: 14 19:02:47 -9737.333260* 0.0633 FIRE: 15 19:02:47 -9737.333361* 0.0612 FIRE: 16 19:02:47 -9737.333503* 0.0580 FIRE: 17 19:02:47 -9737.333678* 0.0539 FIRE: 18 19:02:47 -9737.333873* 0.0489 FIRE: 19 19:02:47 -9737.334078* 0.0432 FIRE: 20 19:02:47 -9737.334281* 0.0368 FIRE: 21 19:02:48 -9737.334492* 0.0292 FIRE: 22 19:02:48 -9737.334700* 0.0205 FIRE: 23 19:02:48 -9737.334894* 0.0158 FIRE: 24 19:02:48 -9737.335070* 0.0220 FIRE: 25 19:02:48 -9737.335239* 0.0305 FIRE: 26 19:02:48 -9737.335422* 0.0361 FIRE: 27 19:02:48 -9737.335640* 0.0376 FIRE: 28 19:02:48 -9737.335901* 0.0341 FIRE: 29 19:02:48 -9737.336180* 0.0252 FIRE: 30 19:02:48 -9737.336418* 0.0115 FIRE: 31 19:02:48 -9737.336550* 0.0075 FIRE: 32 19:02:48 -9737.336567* 0.0162 FIRE: 33 19:02:48 -9737.336575* 0.0154 FIRE: 34 19:02:48 -9737.336590* 0.0139 FIRE: 35 19:02:48 -9737.336607* 0.0117 FIRE: 36 19:02:48 -9737.336625* 0.0089 FIRE: 37 19:02:48 -9737.336638* 0.0057 FIRE: 38 19:02:48 -9737.336646* 0.0022 FIRE: 39 19:02:48 -9737.336647* 0.0031 FIRE: 40 19:02:48 -9737.336647* 0.0030 FIRE: 41 19:02:48 -9737.336647* 0.0029 FIRE: 42 19:02:48 -9737.336648* 0.0028 FIRE: 43 19:02:48 -9737.336648* 0.0026 FIRE: 44 19:02:48 -9737.336649* 0.0024 FIRE: 45 19:02:48 -9737.336649* 0.0022 FIRE: 46 19:02:48 -9737.336650* 0.0019 FIRE: 47 19:02:48 -9737.336651* 0.0016 FIRE: 48 19:02:48 -9737.336651* 0.0013 FIRE: 49 19:02:48 -9737.336652* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: -413.464549 Iterations: 594 Function evaluations: 1009 Current VFE: -413.4645491807496 Energy of Supercell: -9337.4838715649 Unrelaxed Cell Volume: 39495.8076207697 Current Relaxed Cell Volume: 38517.87576293127 Current Relaxation Volume: 977.9318578384336 Current Cell: [[ 4.25497634e+01 0.00000000e+00 0.00000000e+00] [ 1.14567374e-06 3.00872574e+01 0.00000000e+00] [ 2.16630007e-06 -1.15781492e-06 3.00872558e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:03:29 -9737.336928* 0.0016 FIRE: 1 19:03:29 -9737.336929* 0.0010 FIRE: 2 19:03:29 -9737.336931* 0.0007 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -413.464551 Iterations: 124 Function evaluations: 298 Current VFE: -413.4645514652548 Energy of Supercell: -9337.4838715649 Unrelaxed Cell Volume: 39495.8076207697 Current Relaxed Cell Volume: 38517.876315032096 Current Relaxation Volume: 977.9313057376057 Current Cell: [[ 4.25497667e+01 0.00000000e+00 0.00000000e+00] [ 1.14523735e-06 3.00872553e+01 0.00000000e+00] [ 2.23075514e-06 -1.17729507e-06 3.00872559e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:03:40 -9737.336931* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -413.464551 Iterations: 110 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:03:50 -9737.336931* 0.0007 FIRE: 1 19:03:50 -9737.336931* 0.0006 FIRE: 2 19:03:50 -9737.336932* 0.0005 FIRE: 3 19:03:50 -9737.336933* 0.0004 FIRE: 4 19:03:50 -9737.336934* 0.0003 FIRE: 5 19:03:50 -9737.336935* 0.0005 FIRE: 6 19:03:50 -9737.336935* 0.0005 FIRE: 7 19:03:50 -9737.336935* 0.0003 FIRE: 8 19:03:50 -9737.336935* 0.0003 FIRE: 9 19:03:50 -9737.336935* 0.0002 FIRE: 10 19:03:50 -9737.336935* 0.0002 FIRE: 11 19:03:50 -9737.336935* 0.0002 FIRE: 12 19:03:50 -9737.336935* 0.0002 FIRE: 13 19:03:50 -9737.336935* 0.0001 FIRE: 14 19:03:50 -9737.336935* 0.0001 FIRE: 15 19:03:50 -9737.336935* 0.0001 FIRE: 16 19:03:50 -9737.336935* 0.0001 FIRE: 17 19:03:50 -9737.336935* 0.0002 FIRE: 18 19:03:50 -9737.336935* 0.0002 FIRE: 19 19:03:50 -9737.336935* 0.0002 FIRE: 20 19:03:50 -9737.336935* 0.0002 Optimization terminated successfully. Current function value: -413.464556 Iterations: 150 Function evaluations: 387 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -413.4645560688132 Vacancy Formation Energy (unrelaxed): 13.61149252418727 Unrelaxed Cell Volume: 39495.8076207697 Relaxed Cell Volume: 38517.876315032096 Relaxation Volume: 977.9313057376057 Relaxed Cell Vector: [42.549762936499036, 1.1595524425656227e-06, 30.087256527277972, 2.2586380625654894e-06, -1.1920124645257575e-06, 30.087256013486808] Unrelaxed Cell Vector: [34.05521812289953, 0.0, 34.05521812289953, 0.0, 0.0, 34.05521812289953] Relaxed Cell: [[ 4.25497629e+01 0.00000000e+00 0.00000000e+00] [ 1.15955244e-06 3.00872565e+01 0.00000000e+00] [ 2.25863806e-06 -1.19201246e-06 3.00872560e+01]] Unrelaxed Cell: [[34.05521812 0. 0. ] [ 0. 34.05521812 0. ] [ 0. 0. 34.05521812]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [13.611492524146342, 13.611492524138157, 13.61149252418727] Formation Energy By Size: [-141.3542685737948, -254.942092853933, -413.4645560688132] Relaxation Volume By Size: [357.7257014472343, 616.6236562713675, 977.9313057376057] [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: [13.61149252 13.61149252] Fitting Results: (array([1.36114925e+01, 2.42839126e-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: [-141.35426857 -254.94209285] Fitting Results: (array([ -410.96932401, 33701.88192927]), 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: [357.72570145 616.62365627] Fitting Results: (array([ 972.2527151 , -76815.87670606]), 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: [13.61149252 13.61149252] Fitting Results: (array([ 1.36114925e+01, -2.86507584e-08]), 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: [-254.94209285 -413.46455607] Fitting Results: (array([ -683.07756437, 92477.26184775]), 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: [616.62365627 977.93130574] Fitting Results: (array([ 1592.43880404, -210776.07191854]), 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: [13.61149252 13.61149252 13.61149252] Fitting Results: (array([ 1.36114925e+01, -6.59206298e-09]), array([8.03059652e-22]), 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: [-141.35426857 -254.94209285 -413.46455607] Fitting Results: (array([ -532.95478743, 50762.2583731 ]), array([2871.88888277]), 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: [357.72570145 616.62365627 977.93130574] Fitting Results: (array([ 1250.28063283, -115699.69782271]), array([14918.60742403]), 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: [13.61149252 13.61149252 13.61149252] Fitting Results: (array([ 1.36114925e+01, -1.95343260e-07, 8.04648969e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-141.35426857 -254.94209285 -413.46455607] Fitting Results: (array([-9.68352332e+02, 4.07705881e+05, -1.52165561e+06]), 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: [357.72570145 616.62365627 977.93130574] Fitting Results: (array([ 2.24263390e+03, -9.29241650e+05, 3.46814063e+06]), 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: [13.61149252 13.61149252 13.61149252] Fitting Results: (array([ 1.36114925e+01, -1.04691413e-07, 1.88630349e-06]), 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: [-141.35426857 -254.94209285 -413.46455607] Fitting Results: (array([-8.90073840e+02, 2.36275982e+05, -3.56715090e+06]), 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: [357.72570145 616.62365627 977.93130574] Fitting Results: (array([ 2.06422242e+03, -5.38520524e+05, 8.13021083e+06]), 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: [13.61149252 13.61149252 13.61149252] Fitting Results: (array([ 1.36114925e+01, -7.47717171e-08, 6.11270126e-06]), 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: [-141.35426857 -254.94209285 -413.46455607] Fitting Results: (array([-8.39102932e+02, 1.79695442e+05, -1.15596074e+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: [357.72570145 616.62365627 977.93130574] Fitting Results: (array([ 1.94805009e+03, -4.09562783e+05, 2.63465292e+07]), 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: [[13.611492524126913, 13.6114925242708], [13.61149252419142], [13.611492524421655], [13.611492524380258], [13.611492524353311]] Formation Energy Fits By Size: [[-410.96932400796896, -683.0775643712866], [-532.9547874276228], [-968.3523324941191], [-890.0738401248004], [-839.102931552087]] Relaxation Volume Fits By Size: [[972.2527150957262, 1592.438804042389], [1250.2806328301133], [2242.6338972929207], [2064.2224240999412], [1948.050093576024]] [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" 13.6114925242708 "source-unit" "eV" "source-std-uncert-value" 4.603558411615881e-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" [ "bcc" ] } "host-a" { "source-value" 4.865031160414219 "source-unit" "angstrom" } "host-b" { "source-value" 4.865031160414219 "source-unit" "angstrom" } "host-c" { "source-value" 4.865031160414219 "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" [ "Ra" ] } "reservoir-cohesive-potential-energy" { "source-value" 13.611492524141815 "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" 4.865031160414219 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.865031160414219 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.865031160414219 "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" [ "Ra" ] } } { "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" -683.0775643712866 "source-unit" "eV" "source-std-uncert-value" 285.27476812283254 } "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" 4.865031160414219 "source-unit" "angstrom" } "host-b" { "source-value" 4.865031160414219 "source-unit" "angstrom" } "host-c" { "source-value" 4.865031160414219 "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" [ "Ra" ] } "reservoir-cohesive-potential-energy" { "source-value" 13.611492524141815 "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" 4.865031160414219 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.865031160414219 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.865031160414219 "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" [ "Ra" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1592.438804042389 "source-unit" "angstrom^3" "source-std-uncert-value" 650.1950932527429 } "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" 4.865031160414219 "source-unit" "angstrom" } "host-b" { "source-value" 4.865031160414219 "source-unit" "angstrom" } "host-c" { "source-value" 4.865031160414219 "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" [ "Ra" ] } } ]