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: Mo bcc Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_004 [3.1435002833604813] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.71750142 0. 0. ] [ 0. 15.71750142 0. ] [ 0. 0. 15.71750142]] Unrelaxed Cell Vector: [15.717501416802406, 0.0, 15.717501416802406, 0.0, 0.0, 15.717501416802406] Unrelaxed Cell Energy: -1673.4283113989495 Energy of Unrelaxed Cell With Vacancy: -1673.4283113989495 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:30 -1660.040885* 1.6544 FIRE: 1 13:44:30 -1660.259680* 1.3907 FIRE: 2 13:44:30 -1660.579239* 0.9619 FIRE: 3 13:44:30 -1660.892462* 0.6001 FIRE: 4 13:44:30 -1661.167403* 0.5748 FIRE: 5 13:44:30 -1661.388959* 0.4306 FIRE: 6 13:44:30 -1661.534356* 0.3139 FIRE: 7 13:44:30 -1661.611460* 0.3838 FIRE: 8 13:44:30 -1661.650806* 0.3875 FIRE: 9 13:44:30 -1661.666456* 0.3663 FIRE: 10 13:44:30 -1661.694898* 0.3255 FIRE: 11 13:44:30 -1661.731083* 0.2696 FIRE: 12 13:44:30 -1661.768952* 0.2386 FIRE: 13 13:44:30 -1661.802767* 0.1971 FIRE: 14 13:44:30 -1661.828189* 0.1432 FIRE: 15 13:44:30 -1661.843259* 0.0891 FIRE: 16 13:44:30 -1661.848564* 0.0974 FIRE: 17 13:44:30 -1661.848867* 0.0959 FIRE: 18 13:44:30 -1661.849452* 0.0930 FIRE: 19 13:44:30 -1661.850274* 0.0886 FIRE: 20 13:44:30 -1661.851275* 0.0831 FIRE: 21 13:44:30 -1661.852385* 0.0764 FIRE: 22 13:44:30 -1661.853533* 0.0689 FIRE: 23 13:44:30 -1661.854651* 0.0607 FIRE: 24 13:44:30 -1661.855786* 0.0513 FIRE: 25 13:44:30 -1661.856860* 0.0435 FIRE: 26 13:44:30 -1661.857804* 0.0449 FIRE: 27 13:44:30 -1661.858588* 0.0431 FIRE: 28 13:44:30 -1661.859244* 0.0368 FIRE: 29 13:44:30 -1661.859843* 0.0364 FIRE: 30 13:44:30 -1661.860446* 0.0407 FIRE: 31 13:44:30 -1661.861059* 0.0400 FIRE: 32 13:44:30 -1661.861629* 0.0328 FIRE: 33 13:44:30 -1661.862085* 0.0322 FIRE: 34 13:44:30 -1661.862362* 0.0303 FIRE: 35 13:44:30 -1661.862409* 0.0287 FIRE: 36 13:44:30 -1661.862496* 0.0256 FIRE: 37 13:44:30 -1661.862607* 0.0211 FIRE: 38 13:44:30 -1661.862726* 0.0157 FIRE: 39 13:44:30 -1661.862834* 0.0095 FIRE: 40 13:44:30 -1661.862920* 0.0064 FIRE: 41 13:44:30 -1661.862976* 0.0062 FIRE: 42 13:44:30 -1661.863009* 0.0084 FIRE: 43 13:44:30 -1661.863022* 0.0123 FIRE: 44 13:44:30 -1661.863025* 0.0120 FIRE: 45 13:44:30 -1661.863029* 0.0116 FIRE: 46 13:44:30 -1661.863036* 0.0109 FIRE: 47 13:44:30 -1661.863043* 0.0100 FIRE: 48 13:44:30 -1661.863052* 0.0089 FIRE: 49 13:44:30 -1661.863061* 0.0077 FIRE: 50 13:44:30 -1661.863069* 0.0064 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.864116 Iterations: 320 Function evaluations: 605 Current VFE: 4.864116002492892 Energy of Supercell: -1673.4283113989495 Unrelaxed Cell Volume: 3882.849204754247 Current Relaxed Cell Volume: 3877.184819171006 Current Relaxation Volume: 5.664385583240801 Current Cell: [[1.57098511e+01 0.00000000e+00 0.00000000e+00] [4.06002331e-05 1.57098488e+01 0.00000000e+00] [5.06709356e-05 4.73882485e-05 1.57098641e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:35 -1661.870482* 0.0101 FIRE: 1 13:44:35 -1661.870495* 0.0078 FIRE: 2 13:44:35 -1661.870510* 0.0037 FIRE: 3 13:44:35 -1661.870518* 0.0037 FIRE: 4 13:44:35 -1661.870520* 0.0038 FIRE: 5 13:44:35 -1661.870522* 0.0035 FIRE: 6 13:44:35 -1661.870524* 0.0030 FIRE: 7 13:44:35 -1661.870526* 0.0023 FIRE: 8 13:44:35 -1661.870528* 0.0014 FIRE: 9 13:44:35 -1661.870529* 0.0008 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.864069 Iterations: 297 Function evaluations: 558 Current VFE: 4.864068806904925 Energy of Supercell: -1673.4283113989495 Unrelaxed Cell Volume: 3882.849204754247 Current Relaxed Cell Volume: 3877.178502599555 Current Relaxation Volume: 5.670702154691753 Current Cell: [[1.57098465e+01 0.00000000e+00 0.00000000e+00] [3.29318891e-07 1.57098447e+01 0.00000000e+00] [7.75579096e-07 2.32303005e-07 1.57098473e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:40 -1661.870529* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.864069 Iterations: 130 Function evaluations: 301 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:42 -1661.870529* 0.0008 FIRE: 1 13:44:42 -1661.870530* 0.0007 FIRE: 2 13:44:42 -1661.870530* 0.0006 FIRE: 3 13:44:42 -1661.870531* 0.0006 FIRE: 4 13:44:42 -1661.870532* 0.0004 FIRE: 5 13:44:42 -1661.870532* 0.0003 FIRE: 6 13:44:42 -1661.870532* 0.0002 FIRE: 7 13:44:42 -1661.870532* 0.0002 FIRE: 8 13:44:42 -1661.870532* 0.0002 FIRE: 9 13:44:42 -1661.870532* 0.0001 FIRE: 10 13:44:42 -1661.870532* 0.0001 FIRE: 11 13:44:42 -1661.870532* 0.0001 FIRE: 12 13:44:42 -1661.870532* 0.0001 FIRE: 13 13:44:42 -1661.870532* 0.0001 FIRE: 14 13:44:42 -1661.870532* 0.0001 FIRE: 15 13:44:42 -1661.870532* 0.0001 FIRE: 16 13:44:42 -1661.870532* 0.0001 FIRE: 17 13:44:42 -1661.870532* 0.0000 FIRE: 18 13:44:42 -1661.870532* 0.0000 FIRE: 19 13:44:42 -1661.870532* 0.0000 FIRE: 20 13:44:42 -1661.870532* 0.0000 Optimization terminated successfully. Current function value: 4.864066 Iterations: 158 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 4.864065960319067 Vacancy Formation Energy (unrelaxed): 6.69371324560143 Unrelaxed Cell Volume: 3882.849204754247 Relaxed Cell Volume: 3877.178502599555 Relaxation Volume: 5.670702154691753 Relaxed Cell Vector: [15.709846318867907, 3.3248122826224016e-07, 15.709844315477579, 7.870106823870771e-07, 2.3230188701970024e-07, 15.70984672349731] Unrelaxed Cell Vector: [15.717501416802406, 0.0, 15.717501416802406, 0.0, 0.0, 15.717501416802406] Relaxed Cell: [[1.57098463e+01 0.00000000e+00 0.00000000e+00] [3.32481228e-07 1.57098443e+01 0.00000000e+00] [7.87010682e-07 2.32301887e-07 1.57098467e+01]] Unrelaxed Cell: [[15.71750142 0. 0. ] [ 0. 15.71750142 0. ] [ 0. 0. 15.71750142]] Supercell Size: 6 Unrelaxed Cell: [[18.8610017 0. 0. ] [ 0. 18.8610017 0. ] [ 0. 0. 18.8610017]] Unrelaxed Cell Vector: [18.861001700162888, 0.0, 18.861001700162888, 0.0, 0.0, 18.861001700162888] Unrelaxed Cell Energy: -2891.684122095967 Energy of Unrelaxed Cell With Vacancy: -2891.684122095967 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:48 -2878.296696* 1.6544 FIRE: 1 13:44:48 -2878.515490* 1.3907 FIRE: 2 13:44:48 -2878.835045* 0.9619 FIRE: 3 13:44:48 -2879.148263* 0.6000 FIRE: 4 13:44:48 -2879.423215* 0.5749 FIRE: 5 13:44:48 -2879.644782* 0.4307 FIRE: 6 13:44:48 -2879.790188* 0.3150 FIRE: 7 13:44:48 -2879.867410* 0.3839 FIRE: 8 13:44:48 -2879.907069* 0.3929 FIRE: 9 13:44:48 -2879.923100* 0.3714 FIRE: 10 13:44:48 -2879.952495* 0.3299 FIRE: 11 13:44:48 -2879.990558* 0.2716 FIRE: 12 13:44:48 -2880.031666* 0.2390 FIRE: 13 13:44:48 -2880.070527* 0.1980 FIRE: 14 13:44:48 -2880.103239* 0.1453 FIRE: 15 13:44:48 -2880.127832* 0.0887 FIRE: 16 13:44:48 -2880.145338* 0.1009 FIRE: 17 13:44:48 -2880.154339* 0.0993 FIRE: 18 13:44:48 -2880.155420* 0.1888 FIRE: 19 13:44:48 -2880.156242* 0.1859 FIRE: 20 13:44:48 -2880.157832* 0.1803 FIRE: 21 13:44:48 -2880.160089* 0.1720 FIRE: 22 13:44:48 -2880.162874* 0.1612 FIRE: 23 13:44:48 -2880.166019* 0.1481 FIRE: 24 13:44:48 -2880.169358* 0.1357 FIRE: 25 13:44:48 -2880.172725* 0.1188 FIRE: 26 13:44:48 -2880.176268* 0.0984 FIRE: 27 13:44:48 -2880.179763* 0.0747 FIRE: 28 13:44:48 -2880.182945* 0.0568 FIRE: 29 13:44:48 -2880.185592* 0.0501 FIRE: 30 13:44:48 -2880.187646* 0.0413 FIRE: 31 13:44:48 -2880.189304* 0.0341 FIRE: 32 13:44:48 -2880.190932* 0.0438 FIRE: 33 13:44:48 -2880.192827* 0.0504 FIRE: 34 13:44:48 -2880.194953* 0.0470 FIRE: 35 13:44:48 -2880.196820* 0.0337 FIRE: 36 13:44:48 -2880.197723* 0.0205 FIRE: 37 13:44:48 -2880.197826* 0.0199 FIRE: 38 13:44:48 -2880.198018* 0.0189 FIRE: 39 13:44:48 -2880.198271* 0.0173 FIRE: 40 13:44:48 -2880.198554* 0.0152 FIRE: 41 13:44:48 -2880.198830* 0.0131 FIRE: 42 13:44:48 -2880.199068* 0.0126 FIRE: 43 13:44:48 -2880.199243* 0.0115 FIRE: 44 13:44:48 -2880.199350* 0.0097 FIRE: 45 13:44:48 -2880.199367* 0.0065 FIRE: 46 13:44:48 -2880.199369* 0.0064 FIRE: 47 13:44:48 -2880.199372* 0.0061 FIRE: 48 13:44:48 -2880.199378* 0.0058 FIRE: 49 13:44:48 -2880.199384* 0.0054 FIRE: 50 13:44:48 -2880.199391* 0.0049 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.786495 Iterations: 506 Function evaluations: 870 Current VFE: 4.78649509380466 Energy of Supercell: -2891.684122095967 Unrelaxed Cell Volume: 6709.563425815344 Current Relaxed Cell Volume: 6703.755884021623 Current Relaxation Volume: 5.807541793720702 Current Cell: [[ 1.88555578e+01 0.00000000e+00 0.00000000e+00] [ 1.50888467e-07 1.88555558e+01 0.00000000e+00] [ 7.71719581e-07 -4.64509953e-07 1.88555614e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:02 -2880.203914* 0.0037 FIRE: 1 13:45:02 -2880.203923* 0.0030 FIRE: 2 13:45:02 -2880.203936* 0.0024 FIRE: 3 13:45:02 -2880.203946* 0.0015 FIRE: 4 13:45:02 -2880.203950* 0.0016 FIRE: 5 13:45:02 -2880.203950* 0.0015 FIRE: 6 13:45:02 -2880.203951* 0.0014 FIRE: 7 13:45:02 -2880.203951* 0.0013 FIRE: 8 13:45:02 -2880.203952* 0.0012 FIRE: 9 13:45:02 -2880.203953* 0.0011 FIRE: 10 13:45:02 -2880.203954* 0.0011 FIRE: 11 13:45:02 -2880.203955* 0.0010 FIRE: 12 13:45:02 -2880.203956* 0.0009 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.786452 Iterations: 121 Function evaluations: 303 Current VFE: 4.786452480075241 Energy of Supercell: -2891.684122095967 Unrelaxed Cell Volume: 6709.563425815344 Current Relaxed Cell Volume: 6703.757117622061 Current Relaxation Volume: 5.806308193283257 Current Cell: [[ 1.88555602e+01 0.00000000e+00 0.00000000e+00] [ 1.52693737e-07 1.88555573e+01 0.00000000e+00] [ 7.51248724e-07 -4.77623567e-07 1.88555610e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:06 -2880.203956* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.786452 Iterations: 134 Function evaluations: 318 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:10 -2880.203956* 0.0009 FIRE: 1 13:45:10 -2880.203957* 0.0009 FIRE: 2 13:45:10 -2880.203957* 0.0008 FIRE: 3 13:45:10 -2880.203958* 0.0007 FIRE: 4 13:45:10 -2880.203959* 0.0007 FIRE: 5 13:45:10 -2880.203960* 0.0006 FIRE: 6 13:45:10 -2880.203961* 0.0005 FIRE: 7 13:45:10 -2880.203962* 0.0004 FIRE: 8 13:45:10 -2880.203963* 0.0002 FIRE: 9 13:45:10 -2880.203963* 0.0002 FIRE: 10 13:45:10 -2880.203963* 0.0002 FIRE: 11 13:45:10 -2880.203963* 0.0001 FIRE: 12 13:45:10 -2880.203963* 0.0001 FIRE: 13 13:45:10 -2880.203963* 0.0001 FIRE: 14 13:45:10 -2880.203963* 0.0001 FIRE: 15 13:45:10 -2880.203963* 0.0001 FIRE: 16 13:45:10 -2880.203963* 0.0001 FIRE: 17 13:45:10 -2880.203963* 0.0001 FIRE: 18 13:45:10 -2880.203963* 0.0001 FIRE: 19 13:45:10 -2880.203963* 0.0001 FIRE: 20 13:45:10 -2880.203963* 0.0001 Optimization terminated successfully. Current function value: 4.786446 Iterations: 186 Function evaluations: 445 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 4.786445663490213 Vacancy Formation Energy (unrelaxed): 6.693713245571416 Unrelaxed Cell Volume: 6709.563425815344 Relaxed Cell Volume: 6703.757117622061 Relaxation Volume: 5.806308193283257 Relaxed Cell Vector: [18.855560313510132, 1.5176933668525046e-07, 18.855561562512705, 7.645072727622171e-07, -4.940312149676158e-07, 18.8555604428184] Unrelaxed Cell Vector: [18.861001700162888, 0.0, 18.861001700162888, 0.0, 0.0, 18.861001700162888] Relaxed Cell: [[ 1.88555603e+01 0.00000000e+00 0.00000000e+00] [ 1.51769337e-07 1.88555616e+01 0.00000000e+00] [ 7.64507273e-07 -4.94031215e-07 1.88555604e+01]] Unrelaxed Cell: [[18.8610017 0. 0. ] [ 0. 18.8610017 0. ] [ 0. 0. 18.8610017]] Supercell Size: 7 Unrelaxed Cell: [[22.00450198 0. 0. ] [ 0. 22.00450198 0. ] [ 0. 0. 22.00450198]] Unrelaxed Cell Vector: [22.00450198352337, 0.0, 22.00450198352337, 0.0, 0.0, 22.00450198352337] Unrelaxed Cell Energy: -4591.887286476702 Energy of Unrelaxed Cell With Vacancy: -4591.887286476702 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:15 -4578.499860* 1.6544 FIRE: 1 13:45:15 -4578.718654* 1.3907 FIRE: 2 13:45:15 -4579.038209* 0.9619 FIRE: 3 13:45:15 -4579.351426* 0.6000 FIRE: 4 13:45:15 -4579.626372* 0.5749 FIRE: 5 13:45:15 -4579.847928* 0.4307 FIRE: 6 13:45:15 -4579.993323* 0.3150 FIRE: 7 13:45:15 -4580.070531* 0.3840 FIRE: 8 13:45:16 -4580.110203* 0.3930 FIRE: 9 13:45:16 -4580.126239* 0.3715 FIRE: 10 13:45:16 -4580.155642* 0.3300 FIRE: 11 13:45:16 -4580.193713* 0.2717 FIRE: 12 13:45:16 -4580.234843* 0.2390 FIRE: 13 13:45:16 -4580.273805* 0.1980 FIRE: 14 13:45:16 -4580.306857* 0.1454 FIRE: 15 13:45:16 -4580.332349* 0.0890 FIRE: 16 13:45:16 -4580.352062* 0.1016 FIRE: 17 13:45:16 -4580.365615* 0.1011 FIRE: 18 13:45:16 -4580.374309* 0.1854 FIRE: 19 13:45:16 -4580.381062* 0.2535 FIRE: 20 13:45:16 -4580.389657* 0.2755 FIRE: 21 13:45:16 -4580.402248* 0.2354 FIRE: 22 13:45:16 -4580.416350* 0.1342 FIRE: 23 13:45:16 -4580.426773* 0.0861 FIRE: 24 13:45:16 -4580.431490* 0.0922 FIRE: 25 13:45:16 -4580.433556* 0.0802 FIRE: 26 13:45:16 -4580.437136* 0.0576 FIRE: 27 13:45:16 -4580.441330* 0.0417 FIRE: 28 13:45:16 -4580.445209* 0.0327 FIRE: 29 13:45:16 -4580.448127* 0.0349 FIRE: 30 13:45:16 -4580.449872* 0.0552 FIRE: 31 13:45:16 -4580.450596* 0.0613 FIRE: 32 13:45:16 -4580.450558* 0.0522 FIRE: 33 13:45:16 -4580.450633* 0.0507 FIRE: 34 13:45:16 -4580.450775* 0.0479 FIRE: 35 13:45:16 -4580.450972* 0.0437 FIRE: 36 13:45:16 -4580.451207* 0.0383 FIRE: 37 13:45:16 -4580.451461* 0.0320 FIRE: 38 13:45:16 -4580.451713* 0.0248 FIRE: 39 13:45:16 -4580.451943* 0.0172 FIRE: 40 13:45:16 -4580.452154* 0.0096 FIRE: 41 13:45:16 -4580.452319* 0.0066 FIRE: 42 13:45:16 -4580.452414* 0.0098 FIRE: 43 13:45:16 -4580.452431* 0.0170 FIRE: 44 13:45:16 -4580.452435* 0.0168 FIRE: 45 13:45:16 -4580.452441* 0.0163 FIRE: 46 13:45:16 -4580.452450* 0.0157 FIRE: 47 13:45:16 -4580.452462* 0.0148 FIRE: 48 13:45:16 -4580.452475* 0.0137 FIRE: 49 13:45:16 -4580.452490* 0.0125 FIRE: 50 13:45:16 -4580.452506* 0.0111 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.738143 Iterations: 378 Function evaluations: 694 Current VFE: 4.738143267707528 Energy of Supercell: -4591.887286476702 Unrelaxed Cell Volume: 10654.538217845644 Current Relaxed Cell Volume: 10648.658010098716 Current Relaxation Volume: 5.880207746928136 Current Cell: [[ 2.20004584e+01 0.00000000e+00 0.00000000e+00] [ 3.13552728e-05 2.20004435e+01 0.00000000e+00] [ 1.48632092e-05 -7.75465117e-06 2.20004576e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:28 -4580.455430* 0.0098 FIRE: 1 13:45:28 -4580.455453* 0.0082 FIRE: 2 13:45:28 -4580.455491* 0.0054 FIRE: 3 13:45:28 -4580.455534* 0.0046 FIRE: 4 13:45:28 -4580.455577* 0.0047 FIRE: 5 13:45:28 -4580.455620* 0.0047 FIRE: 6 13:45:28 -4580.455666* 0.0043 FIRE: 7 13:45:28 -4580.455709* 0.0034 FIRE: 8 13:45:28 -4580.455749* 0.0019 FIRE: 9 13:45:28 -4580.455776* 0.0026 FIRE: 10 13:45:28 -4580.455785* 0.0016 FIRE: 11 13:45:28 -4580.455785* 0.0016 FIRE: 12 13:45:28 -4580.455787* 0.0015 FIRE: 13 13:45:28 -4580.455789* 0.0013 FIRE: 14 13:45:28 -4580.455790* 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.737783 Iterations: 194 Function evaluations: 412 Current VFE: 4.737783253533053 Energy of Supercell: -4591.887286476702 Unrelaxed Cell Volume: 10654.538217845644 Current Relaxed Cell Volume: 10648.665908383738 Current Relaxation Volume: 5.872309461905388 Current Cell: [[ 2.20004588e+01 0.00000000e+00 0.00000000e+00] [ 5.07963127e-06 2.20004551e+01 0.00000000e+00] [ 1.92886562e-05 -9.44265588e-06 2.20004619e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:35 -4580.455790* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.737783 Iterations: 191 Function evaluations: 408 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:41 -4580.455790* 0.0010 FIRE: 1 13:45:41 -4580.455790* 0.0008 FIRE: 2 13:45:41 -4580.455791* 0.0006 FIRE: 3 13:45:41 -4580.455791* 0.0005 FIRE: 4 13:45:41 -4580.455792* 0.0003 FIRE: 5 13:45:41 -4580.455792* 0.0003 FIRE: 6 13:45:41 -4580.455793* 0.0004 FIRE: 7 13:45:41 -4580.455793* 0.0003 FIRE: 8 13:45:41 -4580.455793* 0.0002 FIRE: 9 13:45:41 -4580.455793* 0.0001 FIRE: 10 13:45:41 -4580.455793* 0.0001 FIRE: 11 13:45:41 -4580.455793* 0.0001 FIRE: 12 13:45:41 -4580.455793* 0.0001 FIRE: 13 13:45:41 -4580.455793* 0.0001 FIRE: 14 13:45:41 -4580.455793* 0.0001 FIRE: 15 13:45:41 -4580.455793* 0.0001 FIRE: 16 13:45:41 -4580.455794* 0.0001 FIRE: 17 13:45:41 -4580.455794* 0.0001 FIRE: 18 13:45:41 -4580.455794* 0.0001 FIRE: 19 13:45:41 -4580.455794* 0.0001 FIRE: 20 13:45:41 -4580.455794* 0.0001 Optimization terminated successfully. Current function value: 4.737780 Iterations: 244 Function evaluations: 529 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 4.737779693452467 Vacancy Formation Energy (unrelaxed): 6.693713245588697 Unrelaxed Cell Volume: 10654.538217845644 Relaxed Cell Volume: 10648.665908383738 Relaxation Volume: 5.872309461905388 Relaxed Cell Vector: [22.000454964726956, 9.090902111616549e-06, 22.000459169892338, 5.339644394981832e-07, -7.812057395504712e-07, 22.0004638533662] Unrelaxed Cell Vector: [22.00450198352337, 0.0, 22.00450198352337, 0.0, 0.0, 22.00450198352337] Relaxed Cell: [[ 2.20004550e+01 0.00000000e+00 0.00000000e+00] [ 9.09090211e-06 2.20004592e+01 0.00000000e+00] [ 5.33964439e-07 -7.81205740e-07 2.20004639e+01]] Unrelaxed Cell: [[22.00450198 0. 0. ] [ 0. 22.00450198 0. ] [ 0. 0. 22.00450198]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [6.69371324560143, 6.693713245571416, 6.693713245588697] Formation Energy By Size: [4.864065960319067, 4.786445663490213, 4.737779693452467] Relaxation Volume By Size: [5.670702154691753, 5.806308193283257, 5.872309461905388] [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: [6.69371325 6.69371325] Fitting Results: (array([6.69371325e+00, 8.90484667e-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: [4.86406596 4.78644566] Fitting Results: (array([ 4.67982438, 23.03019796]), 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: [5.67070215 5.80630819] Fitting Results: (array([ 5.99258022, -40.2347587 ]), 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: [6.69371325 6.69371325] Fitting Results: (array([ 6.69371325e+00, -1.00812566e-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: [4.78644566 4.73777969] Fitting Results: (array([ 4.65500922, 28.39027077]), 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: [5.80630819 5.87230946] Fitting Results: (array([ 5.98456359, -38.50316527]), 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: [6.69371325 6.69371325 6.69371325] Fitting Results: (array([6.69371325e+00, 3.39433180e-09]), array([2.9967705e-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: [4.86406596 4.78644566 4.73777969] Fitting Results: (array([ 4.6686998, 24.5860341]), array([2.38846082e-05]), 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: [5.67070215 5.80630819 5.87230946] Fitting Results: (array([ 5.98898639, -39.73213948]), array([2.49269189e-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: [6.69371325 6.69371325 6.69371325] Fitting Results: (array([ 6.69371325e+00, -1.11909185e-07, 4.91540491e-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: [4.86406596 4.78644566 4.73777969] Fitting Results: (array([ 4.62899334, 57.13782377, -138.76873095]), 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: [5.67070215 5.80630819 5.87230946] Fitting Results: (array([ 5.97615905, -29.21615078, -44.82980571]), 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: [6.69371325 6.69371325 6.69371325] Fitting Results: (array([ 6.69371325e+00, -5.65321760e-08, 1.15229694e-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: [4.86406596 4.78644566 4.73777969] Fitting Results: (array([ 4.63613202, 41.50412241, -325.30948451]), 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: [5.67070215 5.80630819 5.87230946] Fitting Results: (array([ 5.97846523, -34.2666819 , -105.09255858]), 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: [6.69371325 6.69371325 6.69371325] Fitting Results: (array([ 6.69371325e+00, -3.82549611e-08, 3.73410057e-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: [4.86406596 4.78644566 4.73777969] Fitting Results: (array([ 4.64078035, 36.34420995, -1054.18863231]), 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: [5.67070215 5.80630819 5.87230946] Fitting Results: (array([ 5.97996689, -35.93361271, -340.55994637]), 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: [[6.69371324553019, 6.693713245618088], [6.693713245569595], [6.6937132457102395], [6.693713245684953], [6.693713245668491]] Formation Energy Fits By Size: [[4.6798243766373915, 4.655009224726852], [4.668699804292231], [4.628993339659352], [4.636132016080466], [4.640780353218518]] Relaxation Volume Fits By Size: [[5.992580224315543, 5.984563588065863], [5.988986385750867], [5.976159050062161], [5.978465228657343], [5.9799668929685685]] [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" 6.693713245618088 "source-unit" "eV" "source-std-uncert-value" 3.5600805870775086e-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" 3.1435002833604813 "source-unit" "angstrom" } "host-b" { "source-value" 3.1435002833604813 "source-unit" "angstrom" } "host-c" { "source-value" 3.1435002833604813 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.693713245594785 "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" 3.1435002833604813 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1435002833604813 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1435002833604813 "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" [ "Mo" ] } } { "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" 4.655009224726852 "source-unit" "eV" "source-std-uncert-value" 0.026015885311085587 } "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" 3.1435002833604813 "source-unit" "angstrom" } "host-b" { "source-value" 3.1435002833604813 "source-unit" "angstrom" } "host-c" { "source-value" 3.1435002833604813 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.693713245594785 "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" 3.1435002833604813 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1435002833604813 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1435002833604813 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.984563588065863 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008470087734643708 } "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" 3.1435002833604813 "source-unit" "angstrom" } "host-b" { "source-value" 3.1435002833604813 "source-unit" "angstrom" } "host-c" { "source-value" 3.1435002833604813 "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" [ "Mo" ] } } ]