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: Ca fcc Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 [5.526318043470383] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[22.10527217 0. 0. ] [ 0. 22.10527217 0. ] [ 0. 0. 22.10527217]] Unrelaxed Cell Vector: [22.10527217388153, 0.0, 22.10527217388153, 0.0, 0.0, 22.10527217388153] Unrelaxed Cell Energy: -866.4183725401092 Energy of Unrelaxed Cell With Vacancy: -866.4183725401092 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:21 -862.429849* 0.4071 FIRE: 1 16:24:22 -862.459190* 0.3857 FIRE: 2 16:24:22 -862.511692* 0.3443 FIRE: 3 16:24:22 -862.576462* 0.2855 FIRE: 4 16:24:22 -862.640490* 0.2133 FIRE: 5 16:24:22 -862.691769* 0.1326 FIRE: 6 16:24:22 -862.722196* 0.0630 FIRE: 7 16:24:22 -862.730166* 0.0414 FIRE: 8 16:24:22 -862.730420* 0.0413 FIRE: 9 16:24:22 -862.730919* 0.0412 FIRE: 10 16:24:22 -862.731644* 0.0409 FIRE: 11 16:24:22 -862.732568* 0.0406 FIRE: 12 16:24:22 -862.733659* 0.0401 FIRE: 13 16:24:22 -862.734879* 0.0396 FIRE: 14 16:24:22 -862.736184* 0.0390 FIRE: 15 16:24:22 -862.737677* 0.0382 FIRE: 16 16:24:22 -862.739319* 0.0371 FIRE: 17 16:24:22 -862.741043* 0.0357 FIRE: 18 16:24:22 -862.742752* 0.0339 FIRE: 19 16:24:22 -862.744329* 0.0314 FIRE: 20 16:24:22 -862.745669* 0.0282 FIRE: 21 16:24:22 -862.746724* 0.0240 FIRE: 22 16:24:22 -862.747526* 0.0186 FIRE: 23 16:24:22 -862.748157* 0.0142 FIRE: 24 16:24:22 -862.748662* 0.0134 FIRE: 25 16:24:22 -862.748985* 0.0109 FIRE: 26 16:24:22 -862.749032* 0.0108 FIRE: 27 16:24:22 -862.749124* 0.0104 FIRE: 28 16:24:22 -862.749254* 0.0099 FIRE: 29 16:24:22 -862.749412* 0.0093 FIRE: 30 16:24:22 -862.749589* 0.0085 FIRE: 31 16:24:22 -862.749773* 0.0077 FIRE: 32 16:24:22 -862.749952* 0.0083 FIRE: 33 16:24:22 -862.750132* 0.0089 FIRE: 34 16:24:22 -862.750296* 0.0094 FIRE: 35 16:24:22 -862.750428* 0.0096 FIRE: 36 16:24:22 -862.750512* 0.0093 FIRE: 37 16:24:23 -862.750549* 0.0081 FIRE: 38 16:24:23 -862.750554* 0.0062 FIRE: 39 16:24:23 -862.750558* 0.0061 FIRE: 40 16:24:23 -862.750568* 0.0059 FIRE: 41 16:24:23 -862.750581* 0.0056 FIRE: 42 16:24:23 -862.750598* 0.0053 FIRE: 43 16:24:23 -862.750617* 0.0049 FIRE: 44 16:24:23 -862.750637* 0.0045 FIRE: 45 16:24:23 -862.750657* 0.0040 FIRE: 46 16:24:23 -862.750678* 0.0034 FIRE: 47 16:24:23 -862.750698* 0.0027 FIRE: 48 16:24:23 -862.750716* 0.0020 FIRE: 49 16:24:23 -862.750731* 0.0016 FIRE: 50 16:24:23 -862.750741* 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.260016 Iterations: 206 Function evaluations: 438 Current VFE: 0.26001622398348445 Energy of Supercell: -866.4183725401092 Unrelaxed Cell Volume: 10801.587790345677 Current Relaxed Cell Volume: 10779.492173736862 Current Relaxation Volume: 22.095616608814453 Current Cell: [[ 2.20901890e+01 0.00000000e+00 0.00000000e+00] [ 5.46716478e-05 2.20901881e+01 0.00000000e+00] [-6.70365697e-05 1.15302117e-04 2.20901903e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:35 -862.773910* 0.0086 FIRE: 1 16:24:35 -862.773922* 0.0085 FIRE: 2 16:24:35 -862.773946* 0.0082 FIRE: 3 16:24:35 -862.773980* 0.0079 FIRE: 4 16:24:35 -862.774023* 0.0074 FIRE: 5 16:24:35 -862.774073* 0.0069 FIRE: 6 16:24:35 -862.774126* 0.0063 FIRE: 7 16:24:35 -862.774182* 0.0056 FIRE: 8 16:24:35 -862.774242* 0.0047 FIRE: 9 16:24:35 -862.774305* 0.0037 FIRE: 10 16:24:35 -862.774366* 0.0030 FIRE: 11 16:24:35 -862.774419* 0.0025 FIRE: 12 16:24:35 -862.774459* 0.0019 FIRE: 13 16:24:35 -862.774479* 0.0012 FIRE: 14 16:24:35 -862.774479* 0.0021 FIRE: 15 16:24:35 -862.774480* 0.0021 FIRE: 16 16:24:35 -862.774482* 0.0020 FIRE: 17 16:24:35 -862.774484* 0.0019 FIRE: 18 16:24:35 -862.774487* 0.0018 FIRE: 19 16:24:35 -862.774491* 0.0017 FIRE: 20 16:24:35 -862.774494* 0.0015 FIRE: 21 16:24:35 -862.774498* 0.0014 FIRE: 22 16:24:36 -862.774502* 0.0011 FIRE: 23 16:24:36 -862.774506* 0.0009 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259410 Iterations: 176 Function evaluations: 383 Current VFE: 0.25941021718494994 Energy of Supercell: -866.4183725401092 Unrelaxed Cell Volume: 10801.587790345677 Current Relaxed Cell Volume: 10779.049287710526 Current Relaxation Volume: 22.538502635150508 Current Cell: [[ 2.20898859e+01 0.00000000e+00 0.00000000e+00] [ 5.59578473e-05 2.20898864e+01 0.00000000e+00] [-6.79439599e-05 1.13834481e-04 2.20898874e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:46 -862.774516* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259410 Iterations: 253 Function evaluations: 501 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:01 -862.774516* 0.0007 FIRE: 1 16:25:01 -862.774516* 0.0007 FIRE: 2 16:25:01 -862.774516* 0.0007 FIRE: 3 16:25:01 -862.774517* 0.0007 FIRE: 4 16:25:01 -862.774517* 0.0006 FIRE: 5 16:25:01 -862.774518* 0.0006 FIRE: 6 16:25:01 -862.774519* 0.0005 FIRE: 7 16:25:01 -862.774519* 0.0005 FIRE: 8 16:25:01 -862.774520* 0.0004 FIRE: 9 16:25:01 -862.774521* 0.0003 FIRE: 10 16:25:01 -862.774522* 0.0002 FIRE: 11 16:25:01 -862.774523* 0.0002 FIRE: 12 16:25:01 -862.774524* 0.0002 FIRE: 13 16:25:01 -862.774525* 0.0002 FIRE: 14 16:25:01 -862.774525* 0.0002 FIRE: 15 16:25:01 -862.774525* 0.0003 FIRE: 16 16:25:01 -862.774525* 0.0003 FIRE: 17 16:25:01 -862.774525* 0.0003 FIRE: 18 16:25:01 -862.774525* 0.0003 FIRE: 19 16:25:01 -862.774525* 0.0003 FIRE: 20 16:25:01 -862.774525* 0.0002 Optimization terminated successfully. Current function value: 0.259400 Iterations: 194 Function evaluations: 458 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.25940036509518904 Vacancy Formation Energy (unrelaxed): 0.6040764934597291 Unrelaxed Cell Volume: 10801.587790345677 Relaxed Cell Volume: 10779.049287710526 Relaxation Volume: 22.538502635150508 Relaxed Cell Vector: [22.08990828743932, 5.7462867770688334e-05, 22.089910939595313, -6.762730422945872e-05, 0.00011357657151219167, 22.089910060302312] Unrelaxed Cell Vector: [22.10527217388153, 0.0, 22.10527217388153, 0.0, 0.0, 22.10527217388153] Relaxed Cell: [[ 2.20899083e+01 0.00000000e+00 0.00000000e+00] [ 5.74628678e-05 2.20899109e+01 0.00000000e+00] [-6.76273042e-05 1.13576572e-04 2.20899101e+01]] Unrelaxed Cell: [[22.10527217 0. 0. ] [ 0. 22.10527217 0. ] [ 0. 0. 22.10527217]] Supercell Size: 5 Unrelaxed Cell: [[27.63159022 0. 0. ] [ 0. 27.63159022 0. ] [ 0. 0. 27.63159022]] Unrelaxed Cell Vector: [27.631590217351913, 0.0, 27.631590217351913, 0.0, 0.0, 27.631590217351913] Unrelaxed Cell Energy: -1692.2233838667514 Energy of Unrelaxed Cell With Vacancy: -1692.2233838667514 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:13 -1688.234861* 0.4071 FIRE: 1 16:25:13 -1688.264201* 0.3857 FIRE: 2 16:25:13 -1688.316708* 0.3444 FIRE: 3 16:25:13 -1688.381520* 0.2857 FIRE: 4 16:25:13 -1688.445731* 0.2137 FIRE: 5 16:25:14 -1688.497555* 0.1336 FIRE: 6 16:25:14 -1688.529290* 0.0631 FIRE: 7 16:25:14 -1688.539847* 0.0419 FIRE: 8 16:25:14 -1688.540179* 0.0419 FIRE: 9 16:25:14 -1688.540831* 0.0417 FIRE: 10 16:25:14 -1688.541776* 0.0415 FIRE: 11 16:25:14 -1688.542979* 0.0411 FIRE: 12 16:25:14 -1688.544396* 0.0407 FIRE: 13 16:25:14 -1688.545974* 0.0402 FIRE: 14 16:25:14 -1688.547659* 0.0396 FIRE: 15 16:25:14 -1688.549580* 0.0389 FIRE: 16 16:25:14 -1688.551687* 0.0379 FIRE: 17 16:25:14 -1688.553898* 0.0366 FIRE: 18 16:25:14 -1688.556099* 0.0348 FIRE: 19 16:25:14 -1688.558165* 0.0326 FIRE: 20 16:25:14 -1688.560001* 0.0296 FIRE: 21 16:25:14 -1688.561582* 0.0257 FIRE: 22 16:25:14 -1688.562955* 0.0208 FIRE: 23 16:25:14 -1688.564170* 0.0148 FIRE: 24 16:25:14 -1688.565167* 0.0126 FIRE: 25 16:25:14 -1688.565717* 0.0111 FIRE: 26 16:25:14 -1688.565549* 0.0197 FIRE: 27 16:25:14 -1688.565601* 0.0194 FIRE: 28 16:25:14 -1688.565704* 0.0189 FIRE: 29 16:25:14 -1688.565851* 0.0182 FIRE: 30 16:25:15 -1688.566034* 0.0173 FIRE: 31 16:25:15 -1688.566243* 0.0161 FIRE: 32 16:25:15 -1688.566467* 0.0147 FIRE: 33 16:25:15 -1688.566696* 0.0132 FIRE: 34 16:25:15 -1688.566939* 0.0114 FIRE: 35 16:25:15 -1688.567180* 0.0093 FIRE: 36 16:25:15 -1688.567397* 0.0068 FIRE: 37 16:25:15 -1688.567560* 0.0041 FIRE: 38 16:25:15 -1688.567646* 0.0021 FIRE: 39 16:25:15 -1688.567649* 0.0028 FIRE: 40 16:25:15 -1688.567652* 0.0028 FIRE: 41 16:25:15 -1688.567658* 0.0027 FIRE: 42 16:25:15 -1688.567666* 0.0027 FIRE: 43 16:25:15 -1688.567677* 0.0026 FIRE: 44 16:25:15 -1688.567690* 0.0024 FIRE: 45 16:25:15 -1688.567704* 0.0023 FIRE: 46 16:25:15 -1688.567719* 0.0021 FIRE: 47 16:25:15 -1688.567736* 0.0019 FIRE: 48 16:25:15 -1688.567754* 0.0017 FIRE: 49 16:25:15 -1688.567773* 0.0014 FIRE: 50 16:25:15 -1688.567792* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259293 Iterations: 195 Function evaluations: 417 Current VFE: 0.25929335137107046 Energy of Supercell: -1692.2233838667514 Unrelaxed Cell Volume: 21096.851153018877 Current Relaxed Cell Volume: 21074.707314341515 Current Relaxation Volume: 22.14383867736251 Current Cell: [[ 2.76219177e+01 0.00000000e+00 0.00000000e+00] [-1.92733325e-05 2.76219200e+01 0.00000000e+00] [ 9.60868110e-05 1.05429396e-04 2.76219199e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:33 -1688.579644* 0.0045 FIRE: 1 16:25:33 -1688.579648* 0.0044 FIRE: 2 16:25:33 -1688.579657* 0.0043 FIRE: 3 16:25:33 -1688.579670* 0.0041 FIRE: 4 16:25:33 -1688.579685* 0.0039 FIRE: 5 16:25:33 -1688.579704* 0.0036 FIRE: 6 16:25:33 -1688.579724* 0.0033 FIRE: 7 16:25:33 -1688.579745* 0.0030 FIRE: 8 16:25:33 -1688.579769* 0.0025 FIRE: 9 16:25:33 -1688.579795* 0.0020 FIRE: 10 16:25:34 -1688.579822* 0.0016 FIRE: 11 16:25:34 -1688.579849* 0.0014 FIRE: 12 16:25:34 -1688.579875* 0.0012 FIRE: 13 16:25:34 -1688.579897* 0.0011 FIRE: 14 16:25:34 -1688.579915* 0.0009 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259020 Iterations: 179 Function evaluations: 386 Current VFE: 0.2590204182342859 Energy of Supercell: -1692.2233838667514 Unrelaxed Cell Volume: 21096.851153018877 Current Relaxed Cell Volume: 21074.441970996693 Current Relaxation Volume: 22.409182022183813 Current Cell: [[ 2.76218019e+01 0.00000000e+00 0.00000000e+00] [-1.97317331e-05 2.76218052e+01 0.00000000e+00] [ 9.68162149e-05 1.04258747e-04 2.76218027e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:52 -1688.579917* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259020 Iterations: 197 Function evaluations: 409 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:10 -1688.579917* 0.0009 FIRE: 1 16:26:10 -1688.579917* 0.0009 FIRE: 2 16:26:10 -1688.579918* 0.0008 FIRE: 3 16:26:10 -1688.579919* 0.0008 FIRE: 4 16:26:10 -1688.579921* 0.0007 FIRE: 5 16:26:10 -1688.579923* 0.0007 FIRE: 6 16:26:10 -1688.579925* 0.0006 FIRE: 7 16:26:10 -1688.579927* 0.0006 FIRE: 8 16:26:10 -1688.579930* 0.0005 FIRE: 9 16:26:11 -1688.579933* 0.0005 FIRE: 10 16:26:11 -1688.579936* 0.0005 FIRE: 11 16:26:11 -1688.579940* 0.0004 FIRE: 12 16:26:11 -1688.579943* 0.0004 FIRE: 13 16:26:11 -1688.579947* 0.0003 FIRE: 14 16:26:11 -1688.579951* 0.0004 FIRE: 15 16:26:11 -1688.579954* 0.0004 FIRE: 16 16:26:11 -1688.579957* 0.0003 FIRE: 17 16:26:11 -1688.579959* 0.0003 FIRE: 18 16:26:11 -1688.579960* 0.0002 FIRE: 19 16:26:11 -1688.579960* 0.0001 FIRE: 20 16:26:11 -1688.579960* 0.0001 Optimization terminated successfully. Current function value: 0.258977 Iterations: 324 Function evaluations: 646 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.2589768497937257 Vacancy Formation Energy (unrelaxed): 0.6040764934577965 Unrelaxed Cell Volume: 21096.851153018877 Relaxed Cell Volume: 21074.441970996693 Relaxation Volume: 22.409182022183813 Relaxed Cell Vector: [27.621810929376842, -2.7626271849922614e-05, 27.621811761211788, -8.503805652978124e-06, 7.123770711808612e-06, 27.621808928023654] Unrelaxed Cell Vector: [27.631590217351913, 0.0, 27.631590217351913, 0.0, 0.0, 27.631590217351913] Relaxed Cell: [[ 2.76218109e+01 0.00000000e+00 0.00000000e+00] [-2.76262718e-05 2.76218118e+01 0.00000000e+00] [-8.50380565e-06 7.12377071e-06 2.76218089e+01]] Unrelaxed Cell: [[27.63159022 0. 0. ] [ 0. 27.63159022 0. ] [ 0. 0. 27.63159022]] Supercell Size: 6 Unrelaxed Cell: [[33.15790826 0. 0. ] [ 0. 33.15790826 0. ] [ 0. 0. 33.15790826]] Unrelaxed Cell Vector: [33.157908260822296, 0.0, 33.157908260822296, 0.0, 0.0, 33.157908260822296] Unrelaxed Cell Energy: -2924.1620073188565 Energy of Unrelaxed Cell With Vacancy: -2924.1620073188565 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:41 -2920.173484* 0.4071 FIRE: 1 16:26:41 -2920.202825* 0.3857 FIRE: 2 16:26:41 -2920.255332* 0.3444 FIRE: 3 16:26:41 -2920.320144* 0.2857 FIRE: 4 16:26:41 -2920.384358* 0.2137 FIRE: 5 16:26:41 -2920.436200* 0.1336 FIRE: 6 16:26:41 -2920.468012* 0.0631 FIRE: 7 16:26:41 -2920.478822* 0.0420 FIRE: 8 16:26:41 -2920.479174* 0.0419 FIRE: 9 16:26:42 -2920.479864* 0.0417 FIRE: 10 16:26:42 -2920.480870* 0.0415 FIRE: 11 16:26:42 -2920.482154* 0.0412 FIRE: 12 16:26:42 -2920.483672* 0.0408 FIRE: 13 16:26:42 -2920.485373* 0.0403 FIRE: 14 16:26:42 -2920.487203* 0.0397 FIRE: 15 16:26:42 -2920.489306* 0.0389 FIRE: 16 16:26:42 -2920.491643* 0.0379 FIRE: 17 16:26:42 -2920.494136* 0.0367 FIRE: 18 16:26:42 -2920.496675* 0.0350 FIRE: 19 16:26:42 -2920.499128* 0.0327 FIRE: 20 16:26:42 -2920.501384* 0.0298 FIRE: 21 16:26:42 -2920.503393* 0.0261 FIRE: 22 16:26:42 -2920.505179* 0.0213 FIRE: 23 16:26:42 -2920.506789* 0.0161 FIRE: 24 16:26:42 -2920.508180* 0.0140 FIRE: 25 16:26:42 -2920.509130* 0.0114 FIRE: 26 16:26:43 -2920.509299* 0.0200 FIRE: 27 16:26:43 -2920.509348* 0.0198 FIRE: 28 16:26:43 -2920.509444* 0.0194 FIRE: 29 16:26:43 -2920.509580* 0.0187 FIRE: 30 16:26:43 -2920.509749* 0.0179 FIRE: 31 16:26:43 -2920.509943* 0.0168 FIRE: 32 16:26:43 -2920.510150* 0.0156 FIRE: 33 16:26:43 -2920.510360* 0.0142 FIRE: 34 16:26:43 -2920.510583* 0.0124 FIRE: 35 16:26:43 -2920.510804* 0.0104 FIRE: 36 16:26:43 -2920.511000* 0.0079 FIRE: 37 16:26:43 -2920.511148* 0.0051 FIRE: 38 16:26:43 -2920.511229* 0.0021 FIRE: 39 16:26:43 -2920.511245* 0.0023 FIRE: 40 16:26:43 -2920.511249* 0.0023 FIRE: 41 16:26:43 -2920.511256* 0.0023 FIRE: 42 16:26:43 -2920.511266* 0.0022 FIRE: 43 16:26:44 -2920.511280* 0.0022 FIRE: 44 16:26:44 -2920.511295* 0.0021 FIRE: 45 16:26:44 -2920.511312* 0.0020 FIRE: 46 16:26:44 -2920.511330* 0.0019 FIRE: 47 16:26:44 -2920.511351* 0.0017 FIRE: 48 16:26:44 -2920.511373* 0.0016 FIRE: 49 16:26:44 -2920.511396* 0.0014 FIRE: 50 16:26:44 -2920.511418* 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259284 Iterations: 205 Function evaluations: 437 Current VFE: 0.2592843924862791 Energy of Supercell: -2924.1620073188565 Unrelaxed Cell Volume: 36455.35879241665 Current Relaxed Cell Volume: 36433.18872574927 Current Relaxation Volume: 22.170066667378705 Current Cell: [[ 3.31511831e+01 0.00000000e+00 0.00000000e+00] [ 9.00813190e-05 3.31511842e+01 0.00000000e+00] [-2.79046216e-05 8.54923396e-05 3.31511886e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:27:11 -2920.518276* 0.0030 FIRE: 1 16:27:11 -2920.518279* 0.0029 FIRE: 2 16:27:11 -2920.518285* 0.0029 FIRE: 3 16:27:11 -2920.518293* 0.0027 FIRE: 4 16:27:11 -2920.518303* 0.0026 FIRE: 5 16:27:11 -2920.518315* 0.0024 FIRE: 6 16:27:11 -2920.518329* 0.0023 FIRE: 7 16:27:11 -2920.518344* 0.0022 FIRE: 8 16:27:11 -2920.518362* 0.0020 FIRE: 9 16:27:11 -2920.518382* 0.0018 FIRE: 10 16:27:11 -2920.518405* 0.0016 FIRE: 11 16:27:11 -2920.518429* 0.0014 FIRE: 12 16:27:11 -2920.518455* 0.0013 FIRE: 13 16:27:11 -2920.518480* 0.0010 FIRE: 14 16:27:11 -2920.518505* 0.0008 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259055 Iterations: 156 Function evaluations: 363 Current VFE: 0.2590548035691427 Energy of Supercell: -2924.1620073188565 Unrelaxed Cell Volume: 36455.35879241665 Current Relaxed Cell Volume: 36433.01119091409 Current Relaxation Volume: 22.347601502558973 Current Cell: [[ 3.31511348e+01 0.00000000e+00 0.00000000e+00] [ 8.93497028e-05 3.31511316e+01 0.00000000e+00] [-2.85294968e-05 8.65421324e-05 3.31511279e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:27:33 -2920.518506* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.259055 Iterations: 211 Function evaluations: 421 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:27:59 -2920.518506* 0.0008 FIRE: 1 16:27:59 -2920.518506* 0.0008 FIRE: 2 16:27:59 -2920.518507* 0.0008 FIRE: 3 16:27:59 -2920.518509* 0.0007 FIRE: 4 16:27:59 -2920.518510* 0.0007 FIRE: 5 16:27:59 -2920.518513* 0.0007 FIRE: 6 16:27:59 -2920.518515* 0.0006 FIRE: 7 16:27:59 -2920.518518* 0.0006 FIRE: 8 16:27:59 -2920.518522* 0.0006 FIRE: 9 16:27:59 -2920.518526* 0.0006 FIRE: 10 16:28:00 -2920.518530* 0.0005 FIRE: 11 16:28:00 -2920.518536* 0.0005 FIRE: 12 16:28:00 -2920.518542* 0.0005 FIRE: 13 16:28:00 -2920.518549* 0.0005 FIRE: 14 16:28:00 -2920.518557* 0.0004 FIRE: 15 16:28:00 -2920.518564* 0.0003 FIRE: 16 16:28:00 -2920.518572* 0.0003 FIRE: 17 16:28:00 -2920.518579* 0.0002 FIRE: 18 16:28:00 -2920.518584* 0.0002 FIRE: 19 16:28:00 -2920.518587* 0.0001 FIRE: 20 16:28:00 -2920.518587* 0.0001 Optimization terminated successfully. Current function value: 0.258974 Iterations: 271 Function evaluations: 569 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.25897400640405976 Vacancy Formation Energy (unrelaxed): 0.6040764934527942 Unrelaxed Cell Volume: 36455.35879241665 Relaxed Cell Volume: 36433.01119091409 Relaxation Volume: 22.347601502558973 Relaxed Cell Vector: [33.15112383066295, 3.0437365627349042e-05, 33.151121455238574, -5.12741137960806e-05, 1.8082611305240169e-06, 33.15113028771965] Unrelaxed Cell Vector: [33.157908260822296, 0.0, 33.157908260822296, 0.0, 0.0, 33.157908260822296] Relaxed Cell: [[ 3.31511238e+01 0.00000000e+00 0.00000000e+00] [ 3.04373656e-05 3.31511215e+01 0.00000000e+00] [-5.12741138e-05 1.80826113e-06 3.31511303e+01]] Unrelaxed Cell: [[33.15790826 0. 0. ] [ 0. 33.15790826 0. ] [ 0. 0. 33.15790826]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.6040764934597291, 0.6040764934577965, 0.6040764934527942] Formation Energy By Size: [0.25940036509518904, 0.2589768497937257, 0.25897400640405976] Relaxation Volume By Size: [22.538502635150508, 22.409182022183813, 22.347601502558973] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.60407649 0.60407649] Fitting Results: (array([6.04076493e-01, 2.53459251e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.25940037 0.25897685] Fitting Results: (array([0.25853251, 0.05554299]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [22.53850264 22.40918202] Fitting Results: (array([22.27350138, 16.96008039]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.60407649 0.60407649] Fitting Results: (array([6.04076493e-01, 1.48415664e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.25897685 0.25897401] Fitting Results: (array([0.2589701 , 0.00084364]), 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: [22.40918202 22.3476015 ] Fitting Results: (array([22.26301288, 18.27114319]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.60407649 0.60407649 0.60407649] Fitting Results: (array([6.04076493e-01, 5.66431531e-10]), array([5.25393196e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.25940037 0.25897685 0.25897401] Fitting Results: (array([0.25872496, 0.04163306]), array([1.03785438e-08]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [22.53850264 22.40918202 22.3476015 ] Fitting Results: (array([22.26888842, 17.29348095]), array([5.96237273e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.60407649 0.60407649 0.60407649] Fitting Results: (array([ 6.04076493e-01, 6.82184327e-09, -2.17165920e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.25940037 0.25897685 0.25897401] Fitting Results: (array([ 0.25932365, -0.23639069, 0.96520077]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [22.53850264 22.40918202 22.3476015 ] Fitting Results: (array([ 22.25453872, 23.95730068, -23.13444106]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.60407649 0.60407649 0.60407649] Fitting Results: (array([ 6.04076493e-01, 3.86807169e-09, -4.19783067e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.25940037 0.25897685 0.25897401] Fitting Results: (array([ 0.25922069, -0.10510938, 1.86573907]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [22.53850264 22.40918202 22.3476015 ] Fitting Results: (array([ 22.25700666, 20.81068105, -44.7190177 ]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.60407649 0.60407649 0.60407649] Fitting Results: (array([ 6.04076493e-01, 2.89780917e-09, -1.11929945e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.25940037 0.25897685 0.25897401] Fitting Results: (array([ 0.25915435, -0.06198575, 4.97476169]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [22.53850264 22.40918202 22.3476015 ] Fitting Results: (array([ 22.25859667, 19.77707132, -119.23771116]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[0.6040764934557684, 0.6040764934459232], [0.6040764934514382], [0.6040764934379684], [0.604076493440285], [0.6040764934417774]] Formation Energy Fits By Size: [[0.25853250587087884, 0.2589701006490242], [0.2587249648744113], [0.2593236540459363], [0.2592206883137441], [0.25915435108192736]] Relaxation Volume Fits By Size: [[22.2735013790712, 22.263012876700675], [22.26888842019785], [22.25453872246753], [22.257006659426843], [22.258596665176228]] [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" 0.6040764934459232 "source-unit" "eV" "source-std-uncert-value" 8.079716508291352e-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" [ "fcc" ] } "host-a" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "host-b" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "host-c" { "source-value" 5.526318043470383 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3844467677336407 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.526318043470383 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ca" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.2589701006490242 "source-unit" "eV" "source-std-uncert-value" 0.00036266814907506714 } "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" [ "fcc" ] } "host-a" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "host-b" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "host-c" { "source-value" 5.526318043470383 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.3844467677336407 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.526318043470383 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ca" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 22.263012876700675 "source-unit" "angstrom^3" "source-std-uncert-value" 0.022363900507105093 } "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" [ "fcc" ] } "host-a" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "host-b" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "host-c" { "source-value" 5.526318043470383 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ca" ] } } ]