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: Al fcc EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 [4.050000071525574] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20000029 0. 0. ] [ 0. 16.20000029 0. ] [ 0. 0. 16.20000029]] Unrelaxed Cell Vector: [16.200000286102295, 0.0, 16.200000286102295, 0.0, 0.0, 16.200000286102295] Unrelaxed Cell Energy: -860.159999250569 Energy of Unrelaxed Cell With Vacancy: -860.159999250569 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:44 -856.053224* 0.3618 FIRE: 1 16:36:44 -856.069555* 0.3476 FIRE: 2 16:36:44 -856.099564* 0.3196 FIRE: 3 16:36:44 -856.138388* 0.2787 FIRE: 4 16:36:44 -856.179766* 0.2261 FIRE: 5 16:36:44 -856.217094* 0.1633 FIRE: 6 16:36:44 -856.244605* 0.0927 FIRE: 7 16:36:44 -856.258691* 0.0622 FIRE: 8 16:36:44 -856.259286* 0.0577 FIRE: 9 16:36:44 -856.259656* 0.0570 FIRE: 10 16:36:44 -856.260374* 0.0557 FIRE: 11 16:36:44 -856.261396* 0.0537 FIRE: 12 16:36:44 -856.262664* 0.0511 FIRE: 13 16:36:44 -856.264103* 0.0479 FIRE: 14 16:36:44 -856.265629* 0.0442 FIRE: 15 16:36:44 -856.267155* 0.0400 FIRE: 16 16:36:44 -856.268743* 0.0349 FIRE: 17 16:36:44 -856.270257* 0.0287 FIRE: 18 16:36:44 -856.271521* 0.0214 FIRE: 19 16:36:44 -856.272347* 0.0132 FIRE: 20 16:36:44 -856.272639* 0.0184 FIRE: 21 16:36:44 -856.272656* 0.0183 FIRE: 22 16:36:44 -856.272690* 0.0179 FIRE: 23 16:36:44 -856.272739* 0.0174 FIRE: 24 16:36:44 -856.272802* 0.0168 FIRE: 25 16:36:44 -856.272877* 0.0160 FIRE: 26 16:36:44 -856.272962* 0.0150 FIRE: 27 16:36:44 -856.273053* 0.0139 FIRE: 28 16:36:44 -856.273159* 0.0126 FIRE: 29 16:36:44 -856.273278* 0.0110 FIRE: 30 16:36:44 -856.273405* 0.0091 FIRE: 31 16:36:44 -856.273535* 0.0069 FIRE: 32 16:36:44 -856.273661* 0.0067 FIRE: 33 16:36:44 -856.273774* 0.0068 FIRE: 34 16:36:44 -856.273868* 0.0065 FIRE: 35 16:36:44 -856.273944* 0.0058 FIRE: 36 16:36:44 -856.274004* 0.0049 FIRE: 37 16:36:44 -856.274050* 0.0058 FIRE: 38 16:36:44 -856.274076* 0.0056 FIRE: 39 16:36:44 -856.274078* 0.0055 FIRE: 40 16:36:44 -856.274083* 0.0052 FIRE: 41 16:36:44 -856.274089* 0.0049 FIRE: 42 16:36:44 -856.274097* 0.0045 FIRE: 43 16:36:44 -856.274106* 0.0039 FIRE: 44 16:36:44 -856.274114* 0.0033 FIRE: 45 16:36:44 -856.274122* 0.0027 FIRE: 46 16:36:44 -856.274129* 0.0019 FIRE: 47 16:36:44 -856.274133* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524078 Iterations: 338 Function evaluations: 635 Current VFE: 0.5240777395521263 Energy of Supercell: -860.159999250569 Unrelaxed Cell Volume: 4251.528225254062 Current Relaxed Cell Volume: 4245.986910528614 Current Relaxation Volume: 5.541314725447592 Current Cell: [[1.61929588e+01 0.00000000e+00 0.00000000e+00] [4.13196360e-05 1.61929591e+01 0.00000000e+00] [4.29679172e-05 5.13605856e-05 1.61929592e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:47 -856.275922* 0.0015 FIRE: 1 16:36:47 -856.275922* 0.0014 FIRE: 2 16:36:47 -856.275923* 0.0013 FIRE: 3 16:36:47 -856.275924* 0.0011 FIRE: 4 16:36:47 -856.275926* 0.0009 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524074 Iterations: 325 Function evaluations: 597 Current VFE: 0.5240736349232975 Energy of Supercell: -860.159999250569 Unrelaxed Cell Volume: 4251.528225254062 Current Relaxed Cell Volume: 4245.984655052355 Current Relaxation Volume: 5.543570201706643 Current Cell: [[ 1.61929559e+01 0.00000000e+00 0.00000000e+00] [-2.56197613e-08 1.61929565e+01 0.00000000e+00] [ 8.50785057e-07 2.41993828e-07 1.61929561e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:50 -856.275926* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524074 Iterations: 127 Function evaluations: 304 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:51 -856.275926* 0.0009 FIRE: 1 16:36:51 -856.275926* 0.0009 FIRE: 2 16:36:51 -856.275926* 0.0009 FIRE: 3 16:36:51 -856.275927* 0.0008 FIRE: 4 16:36:51 -856.275928* 0.0007 FIRE: 5 16:36:51 -856.275929* 0.0007 FIRE: 6 16:36:51 -856.275929* 0.0006 FIRE: 7 16:36:51 -856.275930* 0.0005 FIRE: 8 16:36:51 -856.275931* 0.0003 FIRE: 9 16:36:51 -856.275931* 0.0002 FIRE: 10 16:36:51 -856.275931* 0.0002 FIRE: 11 16:36:51 -856.275931* 0.0002 FIRE: 12 16:36:51 -856.275931* 0.0002 FIRE: 13 16:36:51 -856.275931* 0.0002 FIRE: 14 16:36:51 -856.275931* 0.0002 FIRE: 15 16:36:51 -856.275931* 0.0002 FIRE: 16 16:36:51 -856.275931* 0.0001 FIRE: 17 16:36:51 -856.275931* 0.0001 FIRE: 18 16:36:51 -856.275931* 0.0001 FIRE: 19 16:36:51 -856.275931* 0.0000 FIRE: 20 16:36:51 -856.275931* 0.0000 Optimization terminated successfully. Current function value: 0.524068 Iterations: 185 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.5240681188548706 Vacancy Formation Energy (unrelaxed): 0.7467751444693249 Unrelaxed Cell Volume: 4251.528225254062 Relaxed Cell Volume: 4245.984655052355 Relaxation Volume: 5.543570201706643 Relaxed Cell Vector: [16.19294893502311, -2.6019902639998887e-08, 16.192948764721322, 8.383863558637673e-07, 2.462924419264363e-07, 16.192949259838873] Unrelaxed Cell Vector: [16.200000286102295, 0.0, 16.200000286102295, 0.0, 0.0, 16.200000286102295] Relaxed Cell: [[ 1.61929489e+01 0.00000000e+00 0.00000000e+00] [-2.60199026e-08 1.61929488e+01 0.00000000e+00] [ 8.38386356e-07 2.46292442e-07 1.61929493e+01]] Unrelaxed Cell: [[16.20000029 0. 0. ] [ 0. 16.20000029 0. ] [ 0. 0. 16.20000029]] Supercell Size: 5 Unrelaxed Cell: [[20.25000036 0. 0. ] [ 0. 20.25000036 0. ] [ 0. 0. 20.25000036]] Unrelaxed Cell Vector: [20.25000035762787, 0.0, 20.25000035762787, 0.0, 0.0, 20.25000035762787] Unrelaxed Cell Energy: -1679.999998536222 Energy of Unrelaxed Cell With Vacancy: -1679.999998536222 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:53 -1675.893223* 0.3618 FIRE: 1 16:36:53 -1675.909555* 0.3476 FIRE: 2 16:36:53 -1675.939564* 0.3196 FIRE: 3 16:36:53 -1675.978388* 0.2787 FIRE: 4 16:36:53 -1676.019766* 0.2261 FIRE: 5 16:36:53 -1676.057096* 0.1633 FIRE: 6 16:36:53 -1676.084611* 0.0927 FIRE: 7 16:36:53 -1676.098704* 0.0622 FIRE: 8 16:36:53 -1676.099317* 0.0577 FIRE: 9 16:36:53 -1676.099688* 0.0571 FIRE: 10 16:36:53 -1676.100408* 0.0557 FIRE: 11 16:36:53 -1676.101434* 0.0538 FIRE: 12 16:36:53 -1676.102706* 0.0512 FIRE: 13 16:36:53 -1676.104150* 0.0480 FIRE: 14 16:36:53 -1676.105684* 0.0443 FIRE: 15 16:36:53 -1676.107220* 0.0401 FIRE: 16 16:36:53 -1676.108820* 0.0350 FIRE: 17 16:36:53 -1676.110354* 0.0289 FIRE: 18 16:36:53 -1676.111645* 0.0216 FIRE: 19 16:36:53 -1676.112512* 0.0135 FIRE: 20 16:36:53 -1676.112864* 0.0185 FIRE: 21 16:36:53 -1676.112800* 0.0268 FIRE: 22 16:36:53 -1676.112836* 0.0265 FIRE: 23 16:36:53 -1676.112907* 0.0258 FIRE: 24 16:36:53 -1676.113008* 0.0249 FIRE: 25 16:36:53 -1676.113135* 0.0236 FIRE: 26 16:36:53 -1676.113282* 0.0221 FIRE: 27 16:36:53 -1676.113443* 0.0203 FIRE: 28 16:36:53 -1676.113608* 0.0182 FIRE: 29 16:36:53 -1676.113789* 0.0158 FIRE: 30 16:36:53 -1676.113975* 0.0128 FIRE: 31 16:36:53 -1676.114151* 0.0093 FIRE: 32 16:36:53 -1676.114297* 0.0053 FIRE: 33 16:36:53 -1676.114398* 0.0053 FIRE: 34 16:36:53 -1676.114448* 0.0062 FIRE: 35 16:36:53 -1676.114462* 0.0068 FIRE: 36 16:36:53 -1676.114467* 0.0067 FIRE: 37 16:36:53 -1676.114476* 0.0065 FIRE: 38 16:36:53 -1676.114490* 0.0063 FIRE: 39 16:36:53 -1676.114508* 0.0060 FIRE: 40 16:36:53 -1676.114529* 0.0057 FIRE: 41 16:36:53 -1676.114551* 0.0053 FIRE: 42 16:36:53 -1676.114575* 0.0049 FIRE: 43 16:36:53 -1676.114602* 0.0045 FIRE: 44 16:36:53 -1676.114630* 0.0039 FIRE: 45 16:36:53 -1676.114659* 0.0032 FIRE: 46 16:36:53 -1676.114685* 0.0024 FIRE: 47 16:36:53 -1676.114707* 0.0019 FIRE: 48 16:36:53 -1676.114725* 0.0020 FIRE: 49 16:36:53 -1676.114738* 0.0030 FIRE: 50 16:36:53 -1676.114750* 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524330 Iterations: 317 Function evaluations: 588 Current VFE: 0.5243300746549266 Energy of Supercell: -1679.999998536222 Unrelaxed Cell Volume: 8303.766064949346 Current Relaxed Cell Volume: 8298.21768148216 Current Relaxation Volume: 5.548383467186795 Current Cell: [[2.02454889e+01 0.00000000e+00 0.00000000e+00] [1.10467946e-05 2.02454888e+01 0.00000000e+00] [1.79080055e-05 1.99592350e-05 2.02454897e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:57 -1676.115668* 0.0035 FIRE: 1 16:36:57 -1676.115672* 0.0033 FIRE: 2 16:36:57 -1676.115679* 0.0029 FIRE: 3 16:36:57 -1676.115689* 0.0024 FIRE: 4 16:36:57 -1676.115698* 0.0018 FIRE: 5 16:36:57 -1676.115706* 0.0011 FIRE: 6 16:36:57 -1676.115713* 0.0006 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524286 Iterations: 135 Function evaluations: 322 Current VFE: 0.524285877551165 Energy of Supercell: -1679.999998536222 Unrelaxed Cell Volume: 8303.766064949346 Current Relaxed Cell Volume: 8298.222815391968 Current Relaxation Volume: 5.543249557378658 Current Cell: [[2.02454932e+01 0.00000000e+00 0.00000000e+00] [1.13857008e-05 2.02454934e+01 0.00000000e+00] [1.77970963e-05 1.96773165e-05 2.02454935e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:59 -1676.115713* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524286 Iterations: 245 Function evaluations: 469 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:02 -1676.115713* 0.0006 FIRE: 1 16:37:02 -1676.115713* 0.0006 FIRE: 2 16:37:02 -1676.115715* 0.0006 FIRE: 3 16:37:02 -1676.115716* 0.0006 FIRE: 4 16:37:02 -1676.115719* 0.0006 FIRE: 5 16:37:02 -1676.115721* 0.0005 FIRE: 6 16:37:02 -1676.115724* 0.0005 FIRE: 7 16:37:02 -1676.115727* 0.0005 FIRE: 8 16:37:02 -1676.115731* 0.0004 FIRE: 9 16:37:02 -1676.115734* 0.0003 FIRE: 10 16:37:02 -1676.115737* 0.0003 FIRE: 11 16:37:02 -1676.115740* 0.0002 FIRE: 12 16:37:02 -1676.115742* 0.0001 FIRE: 13 16:37:02 -1676.115742* 0.0001 FIRE: 14 16:37:02 -1676.115742* 0.0001 FIRE: 15 16:37:02 -1676.115742* 0.0001 FIRE: 16 16:37:02 -1676.115742* 0.0001 FIRE: 17 16:37:02 -1676.115742* 0.0001 FIRE: 18 16:37:02 -1676.115742* 0.0001 FIRE: 19 16:37:02 -1676.115742* 0.0001 FIRE: 20 16:37:02 -1676.115742* 0.0001 Optimization terminated successfully. Current function value: 0.524256 Iterations: 316 Function evaluations: 630 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.5242562914083919 Vacancy Formation Energy (unrelaxed): 0.746775144469666 Unrelaxed Cell Volume: 8303.766064949346 Relaxed Cell Volume: 8298.222815391968 Relaxation Volume: 5.543249557378658 Relaxed Cell Vector: [20.24549348124065, 9.428267220167643e-07, 20.245493808007765, -8.467377339446957e-07, -7.004655849118754e-07, 20.24549438387287] Unrelaxed Cell Vector: [20.25000035762787, 0.0, 20.25000035762787, 0.0, 0.0, 20.25000035762787] Relaxed Cell: [[ 2.02454935e+01 0.00000000e+00 0.00000000e+00] [ 9.42826722e-07 2.02454938e+01 0.00000000e+00] [-8.46737734e-07 -7.00465585e-07 2.02454944e+01]] Unrelaxed Cell: [[20.25000036 0. 0. ] [ 0. 20.25000036 0. ] [ 0. 0. 20.25000036]] Supercell Size: 6 Unrelaxed Cell: [[24.30000043 0. 0. ] [ 0. 24.30000043 0. ] [ 0. 0. 24.30000043]] Unrelaxed Cell Vector: [24.300000429153442, 0.0, 24.300000429153442, 0.0, 0.0, 24.300000429153442] Unrelaxed Cell Energy: -2903.0399974704924 Energy of Unrelaxed Cell With Vacancy: -2903.0399974704924 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:06 -2898.933222* 0.3618 FIRE: 1 16:37:06 -2898.949553* 0.3476 FIRE: 2 16:37:06 -2898.979563* 0.3196 FIRE: 3 16:37:06 -2899.018387* 0.2787 FIRE: 4 16:37:06 -2899.059765* 0.2261 FIRE: 5 16:37:06 -2899.097095* 0.1633 FIRE: 6 16:37:06 -2899.124610* 0.0927 FIRE: 7 16:37:06 -2899.138704* 0.0622 FIRE: 8 16:37:06 -2899.139317* 0.0577 FIRE: 9 16:37:06 -2899.139688* 0.0571 FIRE: 10 16:37:06 -2899.140408* 0.0557 FIRE: 11 16:37:06 -2899.141434* 0.0538 FIRE: 12 16:37:06 -2899.142707* 0.0512 FIRE: 13 16:37:06 -2899.144152* 0.0480 FIRE: 14 16:37:06 -2899.145686* 0.0443 FIRE: 15 16:37:06 -2899.147223* 0.0401 FIRE: 16 16:37:06 -2899.148824* 0.0350 FIRE: 17 16:37:06 -2899.150360* 0.0289 FIRE: 18 16:37:06 -2899.151653* 0.0216 FIRE: 19 16:37:06 -2899.152526* 0.0135 FIRE: 20 16:37:06 -2899.152885* 0.0185 FIRE: 21 16:37:06 -2899.152833* 0.0268 FIRE: 22 16:37:06 -2899.152870* 0.0265 FIRE: 23 16:37:06 -2899.152941* 0.0258 FIRE: 24 16:37:06 -2899.153044* 0.0249 FIRE: 25 16:37:06 -2899.153173* 0.0236 FIRE: 26 16:37:06 -2899.153322* 0.0221 FIRE: 27 16:37:06 -2899.153485* 0.0203 FIRE: 28 16:37:06 -2899.153654* 0.0183 FIRE: 29 16:37:06 -2899.153838* 0.0158 FIRE: 30 16:37:06 -2899.154029* 0.0128 FIRE: 31 16:37:06 -2899.154211* 0.0093 FIRE: 32 16:37:06 -2899.154367* 0.0053 FIRE: 33 16:37:06 -2899.154479* 0.0054 FIRE: 34 16:37:06 -2899.154543* 0.0063 FIRE: 35 16:37:06 -2899.154575* 0.0067 FIRE: 36 16:37:06 -2899.154604* 0.0095 FIRE: 37 16:37:06 -2899.154660* 0.0109 FIRE: 38 16:37:06 -2899.154757* 0.0108 FIRE: 39 16:37:06 -2899.154878* 0.0088 FIRE: 40 16:37:06 -2899.154969* 0.0051 FIRE: 41 16:37:06 -2899.154966* 0.0042 FIRE: 42 16:37:06 -2899.154970* 0.0041 FIRE: 43 16:37:06 -2899.154978* 0.0039 FIRE: 44 16:37:06 -2899.154988* 0.0036 FIRE: 45 16:37:06 -2899.155000* 0.0032 FIRE: 46 16:37:06 -2899.155013* 0.0028 FIRE: 47 16:37:06 -2899.155026* 0.0024 FIRE: 48 16:37:06 -2899.155037* 0.0019 FIRE: 49 16:37:06 -2899.155048* 0.0013 FIRE: 50 16:37:06 -2899.155058* 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: 0.524412 Iterations: 299 Function evaluations: 570 Current VFE: 0.5244115002828948 Energy of Supercell: -2903.0399974704924 Unrelaxed Cell Volume: 14348.907760232456 Current Relaxed Cell Volume: 14343.37381375675 Current Relaxation Volume: 5.5339464757053065 Current Cell: [[2.42968760e+01 0.00000000e+00 0.00000000e+00] [3.22408605e-05 2.42968760e+01 0.00000000e+00] [3.50771786e-05 3.07781854e-05 2.42968763e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:11 -2899.155586* 0.0011 FIRE: 1 16:37:11 -2899.155587* 0.0011 FIRE: 2 16:37:11 -2899.155589* 0.0010 FIRE: 3 16:37:11 -2899.155592* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524406 Iterations: 192 Function evaluations: 413 Current VFE: 0.524405911517988 Energy of Supercell: -2903.0399974704924 Unrelaxed Cell Volume: 14348.907760232456 Current Relaxed Cell Volume: 14343.373475529857 Current Relaxation Volume: 5.5342847025985975 Current Cell: [[ 2.42968769e+01 0.00000000e+00 0.00000000e+00] [-4.35929057e-06 2.42968741e+01 0.00000000e+00] [ 2.06584808e-06 1.14001842e-06 2.42968768e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:14 -2899.155592* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.524406 Iterations: 120 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:17 -2899.155592* 0.0010 FIRE: 1 16:37:17 -2899.155592* 0.0009 FIRE: 2 16:37:17 -2899.155594* 0.0009 FIRE: 3 16:37:17 -2899.155595* 0.0008 FIRE: 4 16:37:17 -2899.155598* 0.0008 FIRE: 5 16:37:17 -2899.155600* 0.0008 FIRE: 6 16:37:17 -2899.155602* 0.0007 FIRE: 7 16:37:17 -2899.155605* 0.0007 FIRE: 8 16:37:17 -2899.155607* 0.0006 FIRE: 9 16:37:17 -2899.155609* 0.0004 FIRE: 10 16:37:17 -2899.155610* 0.0002 FIRE: 11 16:37:17 -2899.155611* 0.0001 FIRE: 12 16:37:17 -2899.155611* 0.0003 FIRE: 13 16:37:17 -2899.155611* 0.0003 FIRE: 14 16:37:17 -2899.155611* 0.0003 FIRE: 15 16:37:17 -2899.155611* 0.0003 FIRE: 16 16:37:17 -2899.155611* 0.0003 FIRE: 17 16:37:17 -2899.155611* 0.0003 FIRE: 18 16:37:17 -2899.155611* 0.0002 FIRE: 19 16:37:17 -2899.155611* 0.0002 FIRE: 20 16:37:17 -2899.155611* 0.0002 Optimization terminated successfully. Current function value: 0.524386 Iterations: 185 Function evaluations: 438 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.5243861931639913 Vacancy Formation Energy (unrelaxed): 0.7467751444687565 Unrelaxed Cell Volume: 14348.907760232456 Relaxed Cell Volume: 14343.373475529857 Relaxation Volume: 5.5342847025985975 Relaxed Cell Vector: [24.296872125331987, -4.46220995471375e-06, 24.29687183182453, 2.0420130926044336e-06, 1.1531826010069894e-06, 24.29687227497132] Unrelaxed Cell Vector: [24.300000429153442, 0.0, 24.300000429153442, 0.0, 0.0, 24.300000429153442] Relaxed Cell: [[ 2.42968721e+01 0.00000000e+00 0.00000000e+00] [-4.46220995e-06 2.42968718e+01 0.00000000e+00] [ 2.04201309e-06 1.15318260e-06 2.42968723e+01]] Unrelaxed Cell: [[24.30000043 0. 0. ] [ 0. 24.30000043 0. ] [ 0. 0. 24.30000043]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7467751444693249, 0.746775144469666, 0.7467751444687565] Formation Energy By Size: [0.5240681188548706, 0.5242562914083919, 0.5243861931639913] Relaxation Volume By Size: [5.543570201706643, 5.543249557378658, 5.5342847025985975] [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: [0.74677514 0.74677514] Fitting Results: (array([ 7.46775144e-01, -4.47244734e-11]), 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: [0.52406812 0.52425629] Fitting Results: (array([ 0.52445372, -0.02467837]), 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: [5.5435702 5.54324956] Fitting Results: (array([5.54291314, 0.04205172]), 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: [0.74677514 0.74677514] Fitting Results: (array([7.46775144e-01, 2.69821252e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.52425629 0.52438619] Fitting Results: (array([ 0.52456463, -0.03854228]), 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: [5.54324956 5.5342847 ] Fitting Results: (array([5.52197034, 2.65990197]), 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: [0.74677514 0.74677514 0.74677514] Fitting Results: (array([7.46775144e-01, 3.52637378e-11]), array([3.43278715e-25]), 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: [0.52406812 0.52425629 0.52438619] Fitting Results: (array([ 0.5245025 , -0.02820393]), array([6.66720313e-10]), 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: [5.5435702 5.54324956 5.5342847 ] Fitting Results: (array([5.53370227, 0.70776563]), array([2.37717818e-05]), 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: [0.74677514 0.74677514 0.74677514] Fitting Results: (array([ 7.46775144e-01, 1.63422196e-09, -5.55102122e-09]), 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: [0.52406812 0.52425629 0.52438619] Fitting Results: (array([ 0.52465424, -0.09867089, 0.24463652]), 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: [5.5435702 5.54324956 5.5342847 ] Fitting Results: (array([ 5.50504967, 14.01367454, -46.19344133]), 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: [0.74677514 0.74677514 0.74677514] Fitting Results: (array([ 7.46775144e-01, 8.79202543e-10, -1.07301584e-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: [0.52406812 0.52425629 0.52438619] Fitting Results: (array([ 0.52462814, -0.06539677, 0.47288391]), 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: [5.5435702 5.54324956 5.5342847 ] Fitting Results: (array([ 5.50997749, 7.73069634, -89.29220791]), 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: [0.74677514 0.74677514 0.74677514] Fitting Results: (array([ 7.46775144e-01, 6.31191804e-10, -2.86106357e-08]), 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: [0.52406812 0.52425629 0.52438619] Fitting Results: (array([ 0.52461133, -0.05446681, 1.26088626]), 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: [5.5435702 5.54324956 5.5342847 ] Fitting Results: (array([ 5.51315232, 5.66684744, -238.08659139]), 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: [[0.7467751444700234, 0.7467751444675074], [0.7467751444689169], [0.7467751444654741], [0.7467751444660663], [0.7467751444664474]] Formation Energy Fits By Size: [[0.524453718349791, 0.524564629641463], [0.5245024983575557], [0.5246542400890389], [0.524628142742988], [0.524611329132693]] Relaxation Volume Fits By Size: [[5.542913143657492, 5.521970341636978], [5.533702268644014], [5.505049667156825], [5.509977493200226], [5.513152319733599]] [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" 0.7467751444675074 "source-unit" "eV" "source-std-uncert-value" 1.971835399672283e-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" 4.050000071525574 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000071525574 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000071525574 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.359999997072427 "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" 4.050000071525574 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050000071525574 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050000071525574 "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" [ "Al" ] } } { "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" 0.524564629641463 "source-unit" "eV" "source-std-uncert-value" 9.175426856065114e-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" 4.050000071525574 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000071525574 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000071525574 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.359999997072427 "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" 4.050000071525574 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050000071525574 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050000071525574 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.521970341636978 "source-unit" "angstrom^3" "source-std-uncert-value" 0.018229750639085853 } "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" 4.050000071525574 "source-unit" "angstrom" } "host-b" { "source-value" 4.050000071525574 "source-unit" "angstrom" } "host-c" { "source-value" 4.050000071525574 "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" [ "Al" ] } } ]