Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Cr bcc EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 [2.878154456615448] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.39077228 0. 0. ] [ 0. 14.39077228 0. ] [ 0. 0. 14.39077228]] Unrelaxed Cell Vector: [14.39077228307724, 0.0, 14.39077228307724, 0.0, 0.0, 14.39077228307724] Unrelaxed Cell Energy: -1011.8342224315567 Energy of Unrelaxed Cell With Vacancy: -1011.8342224315567 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:42 -1005.923907* 0.9804 FIRE: 1 16:55:42 -1006.000964* 0.8635 FIRE: 2 16:55:42 -1006.117326* 0.6519 FIRE: 3 16:55:42 -1006.221708* 0.3943 FIRE: 4 16:55:42 -1006.284679* 0.3036 FIRE: 5 16:55:42 -1006.311226* 0.3893 FIRE: 6 16:55:42 -1006.315268* 0.3694 FIRE: 7 16:55:42 -1006.319992* 0.3533 FIRE: 8 16:55:42 -1006.328570* 0.3219 FIRE: 9 16:55:42 -1006.339436* 0.2768 FIRE: 10 16:55:42 -1006.350630* 0.2202 FIRE: 11 16:55:42 -1006.360176* 0.1548 FIRE: 12 16:55:42 -1006.366468* 0.0839 FIRE: 13 16:55:42 -1006.368621* 0.0225 FIRE: 14 16:55:42 -1006.368638* 0.0223 FIRE: 15 16:55:42 -1006.368671* 0.0220 FIRE: 16 16:55:42 -1006.368719* 0.0216 FIRE: 17 16:55:42 -1006.368780* 0.0210 FIRE: 18 16:55:42 -1006.368852* 0.0202 FIRE: 19 16:55:42 -1006.368933* 0.0193 FIRE: 20 16:55:42 -1006.369020* 0.0183 FIRE: 21 16:55:42 -1006.369120* 0.0171 FIRE: 22 16:55:42 -1006.369230* 0.0156 FIRE: 23 16:55:42 -1006.369347* 0.0144 FIRE: 24 16:55:42 -1006.369463* 0.0146 FIRE: 25 16:55:42 -1006.369571* 0.0145 FIRE: 26 16:55:42 -1006.369661* 0.0139 FIRE: 27 16:55:42 -1006.369728* 0.0125 FIRE: 28 16:55:42 -1006.369772* 0.0099 FIRE: 29 16:55:42 -1006.369797* 0.0069 FIRE: 30 16:55:42 -1006.369807* 0.0069 FIRE: 31 16:55:42 -1006.369810* 0.0068 FIRE: 32 16:55:42 -1006.369815* 0.0065 FIRE: 33 16:55:42 -1006.369823* 0.0061 FIRE: 34 16:55:42 -1006.369833* 0.0057 FIRE: 35 16:55:42 -1006.369844* 0.0051 FIRE: 36 16:55:42 -1006.369855* 0.0044 FIRE: 37 16:55:42 -1006.369865* 0.0036 FIRE: 38 16:55:42 -1006.369875* 0.0027 FIRE: 39 16:55:42 -1006.369883* 0.0016 FIRE: 40 16:55:42 -1006.369888* 0.0017 FIRE: 41 16:55:42 -1006.369889* 0.0019 FIRE: 42 16:55:42 -1006.369889* 0.0019 FIRE: 43 16:55:42 -1006.369889* 0.0019 FIRE: 44 16:55:42 -1006.369889* 0.0018 FIRE: 45 16:55:42 -1006.369890* 0.0017 FIRE: 46 16:55:42 -1006.369890* 0.0016 FIRE: 47 16:55:42 -1006.369890* 0.0015 FIRE: 48 16:55:42 -1006.369890* 0.0014 FIRE: 49 16:55:42 -1006.369891* 0.0012 FIRE: 50 16:55:42 -1006.369891* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.416964 Iterations: 318 Function evaluations: 583 Current VFE: 1.4169644553735452 Energy of Supercell: -1011.8342224315567 Unrelaxed Cell Volume: 2980.2472995837566 Current Relaxed Cell Volume: 2980.6099188716375 Current Relaxation Volume: -0.36261928788098885 Current Cell: [[ 1.43913557e+01 0.00000000e+00 0.00000000e+00] [-5.81253865e-08 1.43913559e+01 0.00000000e+00] [-2.09047493e-07 -4.92050201e-07 1.43913561e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:45 -1006.369921* 0.0015 FIRE: 1 16:55:45 -1006.369922* 0.0013 FIRE: 2 16:55:45 -1006.369922* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.416963 Iterations: 142 Function evaluations: 313 Current VFE: 1.4169633600504312 Energy of Supercell: -1011.8342224315567 Unrelaxed Cell Volume: 2980.2472995837566 Current Relaxed Cell Volume: 2980.613117312448 Current Relaxation Volume: -0.3658177286915816 Current Cell: [[ 1.43913610e+01 0.00000000e+00 0.00000000e+00] [-5.82366472e-08 1.43913609e+01 0.00000000e+00] [-2.12785924e-07 -4.95752737e-07 1.43913613e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:48 -1006.369922* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.416963 Iterations: 124 Function evaluations: 289 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:50 -1006.369922* 0.0009 FIRE: 1 16:55:50 -1006.369922* 0.0008 FIRE: 2 16:55:50 -1006.369923* 0.0006 FIRE: 3 16:55:50 -1006.369923* 0.0003 FIRE: 4 16:55:50 -1006.369923* 0.0003 FIRE: 5 16:55:50 -1006.369923* 0.0005 FIRE: 6 16:55:50 -1006.369923* 0.0004 FIRE: 7 16:55:50 -1006.369923* 0.0004 FIRE: 8 16:55:50 -1006.369923* 0.0004 FIRE: 9 16:55:50 -1006.369923* 0.0003 FIRE: 10 16:55:50 -1006.369923* 0.0002 FIRE: 11 16:55:50 -1006.369923* 0.0001 FIRE: 12 16:55:50 -1006.369923* 0.0001 FIRE: 13 16:55:50 -1006.369923* 0.0001 FIRE: 14 16:55:50 -1006.369923* 0.0001 FIRE: 15 16:55:50 -1006.369923* 0.0001 FIRE: 16 16:55:50 -1006.369923* 0.0001 FIRE: 17 16:55:50 -1006.369923* 0.0001 FIRE: 18 16:55:50 -1006.369923* 0.0001 FIRE: 19 16:55:50 -1006.369923* 0.0001 FIRE: 20 16:55:50 -1006.369923* 0.0001 Optimization terminated successfully. Current function value: 1.416962 Iterations: 175 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.4169623990128457 Vacancy Formation Energy (unrelaxed): 1.8629789665181988 Unrelaxed Cell Volume: 2980.2472995837566 Relaxed Cell Volume: 2980.613117312448 Relaxation Volume: -0.3658177286915816 Relaxed Cell Vector: [14.391374348973429, -5.6784412455836895e-08, 14.391374299578015, -2.1998365585555972e-07, -5.098326142119786e-07, 14.391374637120247] Unrelaxed Cell Vector: [14.39077228307724, 0.0, 14.39077228307724, 0.0, 0.0, 14.39077228307724] Relaxed Cell: [[ 1.43913743e+01 0.00000000e+00 0.00000000e+00] [-5.67844125e-08 1.43913743e+01 0.00000000e+00] [-2.19983656e-07 -5.09832614e-07 1.43913746e+01]] Unrelaxed Cell: [[14.39077228 0. 0. ] [ 0. 14.39077228 0. ] [ 0. 0. 14.39077228]] Supercell Size: 6 Unrelaxed Cell: [[17.26892674 0. 0. ] [ 0. 17.26892674 0. ] [ 0. 0. 17.26892674]] Unrelaxed Cell Vector: [17.268926739692688, 0.0, 17.268926739692688, 0.0, 0.0, 17.268926739692688] Unrelaxed Cell Energy: -1748.449536361875 Energy of Unrelaxed Cell With Vacancy: -1748.449536361875 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:53 -1742.539221* 0.9804 FIRE: 1 16:55:53 -1742.616277* 0.8635 FIRE: 2 16:55:53 -1742.732634* 0.6519 FIRE: 3 16:55:53 -1742.837022* 0.3943 FIRE: 4 16:55:53 -1742.900050* 0.3038 FIRE: 5 16:55:53 -1742.926705* 0.3898 FIRE: 6 16:55:53 -1742.930829* 0.3703 FIRE: 7 16:55:53 -1742.935545* 0.3542 FIRE: 8 16:55:53 -1742.944110* 0.3228 FIRE: 9 16:55:53 -1742.954959* 0.2777 FIRE: 10 16:55:53 -1742.966135* 0.2209 FIRE: 11 16:55:53 -1742.975666* 0.1554 FIRE: 12 16:55:53 -1742.981950* 0.0843 FIRE: 13 16:55:53 -1742.984102* 0.0227 FIRE: 14 16:55:53 -1742.984119* 0.0225 FIRE: 15 16:55:53 -1742.984152* 0.0222 FIRE: 16 16:55:53 -1742.984200* 0.0217 FIRE: 17 16:55:53 -1742.984261* 0.0211 FIRE: 18 16:55:53 -1742.984334* 0.0204 FIRE: 19 16:55:53 -1742.984415* 0.0195 FIRE: 20 16:55:53 -1742.984503* 0.0185 FIRE: 21 16:55:53 -1742.984604* 0.0173 FIRE: 22 16:55:53 -1742.984715* 0.0158 FIRE: 23 16:55:53 -1742.984833* 0.0144 FIRE: 24 16:55:53 -1742.984951* 0.0146 FIRE: 25 16:55:53 -1742.985061* 0.0145 FIRE: 26 16:55:53 -1742.985153* 0.0139 FIRE: 27 16:55:53 -1742.985222* 0.0124 FIRE: 28 16:55:53 -1742.985268* 0.0099 FIRE: 29 16:55:53 -1742.985297* 0.0072 FIRE: 30 16:55:53 -1742.985313* 0.0073 FIRE: 31 16:55:53 -1742.985316* 0.0072 FIRE: 32 16:55:53 -1742.985323* 0.0069 FIRE: 33 16:55:53 -1742.985331* 0.0065 FIRE: 34 16:55:53 -1742.985342* 0.0060 FIRE: 35 16:55:53 -1742.985353* 0.0054 FIRE: 36 16:55:53 -1742.985365* 0.0047 FIRE: 37 16:55:53 -1742.985376* 0.0039 FIRE: 38 16:55:53 -1742.985387* 0.0030 FIRE: 39 16:55:53 -1742.985397* 0.0019 FIRE: 40 16:55:53 -1742.985403* 0.0017 FIRE: 41 16:55:53 -1742.985404* 0.0019 FIRE: 42 16:55:53 -1742.985404* 0.0019 FIRE: 43 16:55:53 -1742.985404* 0.0018 FIRE: 44 16:55:53 -1742.985404* 0.0018 FIRE: 45 16:55:53 -1742.985404* 0.0017 FIRE: 46 16:55:53 -1742.985405* 0.0016 FIRE: 47 16:55:53 -1742.985405* 0.0015 FIRE: 48 16:55:53 -1742.985405* 0.0013 FIRE: 49 16:55:53 -1742.985406* 0.0012 FIRE: 50 16:55:53 -1742.985406* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.416775 Iterations: 336 Function evaluations: 599 Current VFE: 1.4167754393270116 Energy of Supercell: -1748.449536361875 Unrelaxed Cell Volume: 5149.867333680735 Current Relaxed Cell Volume: 5150.238034274915 Current Relaxation Volume: -0.3707005941796524 Current Cell: [[ 1.72693409e+01 0.00000000e+00 0.00000000e+00] [-6.71210987e-09 1.72693413e+01 0.00000000e+00] [-4.55801067e-07 4.76228329e-07 1.72693410e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:02 -1742.985424* 0.0011 FIRE: 1 16:56:02 -1742.985424* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.416775 Iterations: 120 Function evaluations: 292 Current VFE: 1.416774972093208 Energy of Supercell: -1748.449536361875 Unrelaxed Cell Volume: 5149.867333680735 Current Relaxed Cell Volume: 5150.238851666576 Current Relaxation Volume: -0.3715179858409101 Current Cell: [[ 1.72693418e+01 0.00000000e+00 0.00000000e+00] [-6.79402823e-09 1.72693422e+01 0.00000000e+00] [-4.62632401e-07 4.88782068e-07 1.72693420e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:06 -1742.985425* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.416775 Iterations: 123 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:11 -1742.985425* 0.0010 FIRE: 1 16:56:11 -1742.985425* 0.0008 FIRE: 2 16:56:11 -1742.985425* 0.0006 FIRE: 3 16:56:11 -1742.985426* 0.0004 FIRE: 4 16:56:11 -1742.985426* 0.0004 FIRE: 5 16:56:11 -1742.985426* 0.0007 FIRE: 6 16:56:11 -1742.985427* 0.0007 FIRE: 7 16:56:11 -1742.985427* 0.0005 FIRE: 8 16:56:11 -1742.985427* 0.0005 FIRE: 9 16:56:11 -1742.985427* 0.0004 FIRE: 10 16:56:11 -1742.985427* 0.0004 FIRE: 11 16:56:11 -1742.985427* 0.0003 FIRE: 12 16:56:11 -1742.985427* 0.0002 FIRE: 13 16:56:11 -1742.985427* 0.0001 FIRE: 14 16:56:11 -1742.985427* 0.0001 FIRE: 15 16:56:11 -1742.985427* 0.0001 FIRE: 16 16:56:11 -1742.985427* 0.0002 FIRE: 17 16:56:11 -1742.985427* 0.0002 FIRE: 18 16:56:11 -1742.985427* 0.0001 FIRE: 19 16:56:11 -1742.985427* 0.0001 FIRE: 20 16:56:11 -1742.985427* 0.0001 Optimization terminated successfully. Current function value: 1.416773 Iterations: 189 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.4167726937132556 Vacancy Formation Energy (unrelaxed): 1.8629789665180851 Unrelaxed Cell Volume: 5149.867333680735 Relaxed Cell Volume: 5150.238851666576 Relaxation Volume: -0.3715179858409101 Relaxed Cell Vector: [17.269353005926824, -7.019555790042667e-09, 17.26935301131762, -4.6964187503031577e-07, 4.946324397657903e-07, 17.269353109446527] Unrelaxed Cell Vector: [17.268926739692688, 0.0, 17.268926739692688, 0.0, 0.0, 17.268926739692688] Relaxed Cell: [[ 1.72693530e+01 0.00000000e+00 0.00000000e+00] [-7.01955579e-09 1.72693530e+01 0.00000000e+00] [-4.69641875e-07 4.94632440e-07 1.72693531e+01]] Unrelaxed Cell: [[17.26892674 0. 0. ] [ 0. 17.26892674 0. ] [ 0. 0. 17.26892674]] Supercell Size: 7 Unrelaxed Cell: [[20.1470812 0. 0. ] [ 0. 20.1470812 0. ] [ 0. 0. 20.1470812]] Unrelaxed Cell Vector: [20.147081196308136, 0.0, 20.147081196308136, 0.0, 0.0, 20.147081196308136] Unrelaxed Cell Energy: -2776.4731063522195 Energy of Unrelaxed Cell With Vacancy: -2776.4731063522195 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:18 -2770.562790* 0.9804 FIRE: 1 16:56:18 -2770.639847* 0.8635 FIRE: 2 16:56:18 -2770.756203* 0.6519 FIRE: 3 16:56:18 -2770.860591* 0.3943 FIRE: 4 16:56:18 -2770.923620* 0.3038 FIRE: 5 16:56:18 -2770.950285* 0.3898 FIRE: 6 16:56:18 -2770.954439* 0.3704 FIRE: 7 16:56:18 -2770.959156* 0.3543 FIRE: 8 16:56:18 -2770.967723* 0.3229 FIRE: 9 16:56:18 -2770.978573* 0.2777 FIRE: 10 16:56:18 -2770.989749* 0.2210 FIRE: 11 16:56:18 -2770.999278* 0.1555 FIRE: 12 16:56:18 -2771.005557* 0.0845 FIRE: 13 16:56:18 -2771.007701* 0.0227 FIRE: 14 16:56:18 -2771.007718* 0.0226 FIRE: 15 16:56:18 -2771.007751* 0.0223 FIRE: 16 16:56:18 -2771.007799* 0.0218 FIRE: 17 16:56:18 -2771.007860* 0.0212 FIRE: 18 16:56:18 -2771.007932* 0.0204 FIRE: 19 16:56:18 -2771.008013* 0.0196 FIRE: 20 16:56:18 -2771.008101* 0.0185 FIRE: 21 16:56:18 -2771.008201* 0.0173 FIRE: 22 16:56:18 -2771.008312* 0.0158 FIRE: 23 16:56:18 -2771.008430* 0.0146 FIRE: 24 16:56:18 -2771.008548* 0.0148 FIRE: 25 16:56:18 -2771.008658* 0.0146 FIRE: 26 16:56:18 -2771.008751* 0.0140 FIRE: 27 16:56:18 -2771.008822* 0.0125 FIRE: 28 16:56:18 -2771.008871* 0.0100 FIRE: 29 16:56:18 -2771.008903* 0.0072 FIRE: 30 16:56:18 -2771.008922* 0.0073 FIRE: 31 16:56:18 -2771.008925* 0.0072 FIRE: 32 16:56:18 -2771.008931* 0.0069 FIRE: 33 16:56:19 -2771.008940* 0.0065 FIRE: 34 16:56:19 -2771.008950* 0.0060 FIRE: 35 16:56:19 -2771.008962* 0.0054 FIRE: 36 16:56:19 -2771.008974* 0.0047 FIRE: 37 16:56:19 -2771.008985* 0.0039 FIRE: 38 16:56:19 -2771.008996* 0.0030 FIRE: 39 16:56:19 -2771.009006* 0.0019 FIRE: 40 16:56:19 -2771.009012* 0.0016 FIRE: 41 16:56:19 -2771.009014* 0.0019 FIRE: 42 16:56:19 -2771.009014* 0.0019 FIRE: 43 16:56:19 -2771.009014* 0.0018 FIRE: 44 16:56:19 -2771.009014* 0.0018 FIRE: 45 16:56:19 -2771.009015* 0.0017 FIRE: 46 16:56:19 -2771.009015* 0.0016 FIRE: 47 16:56:19 -2771.009015* 0.0015 FIRE: 48 16:56:19 -2771.009016* 0.0013 FIRE: 49 16:56:19 -2771.009016* 0.0012 FIRE: 50 16:56:19 -2771.009017* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.416741 Iterations: 227 Function evaluations: 450 Current VFE: 1.4167412851070367 Energy of Supercell: -2776.4731063522195 Unrelaxed Cell Volume: 8177.798590057821 Current Relaxed Cell Volume: 8178.1718903015035 Current Relaxation Volume: -0.3733002436829338 Current Cell: [[2.01473872e+01 0.00000000e+00 0.00000000e+00] [5.90875148e-07 2.01473881e+01 0.00000000e+00] [6.01149078e-07 1.49327368e-07 2.01473880e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:28 -2771.009028* 0.0011 FIRE: 1 16:56:28 -2771.009029* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.416741 Iterations: 127 Function evaluations: 304 Current VFE: 1.416740670157651 Energy of Supercell: -2776.4731063522195 Unrelaxed Cell Volume: 8177.798590057821 Current Relaxed Cell Volume: 8178.172727474014 Current Relaxation Volume: -0.3741374161936619 Current Cell: [[2.01473885e+01 0.00000000e+00 0.00000000e+00] [6.10981301e-07 2.01473881e+01 0.00000000e+00] [5.89877517e-07 1.54408643e-07 2.01473887e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:33 -2771.009029* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.416741 Iterations: 117 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:42 -2771.009029* 0.0009 FIRE: 1 16:56:42 -2771.009029* 0.0007 FIRE: 2 16:56:42 -2771.009030* 0.0005 FIRE: 3 16:56:42 -2771.009031* 0.0004 FIRE: 4 16:56:43 -2771.009032* 0.0004 FIRE: 5 16:56:43 -2771.009032* 0.0006 FIRE: 6 16:56:43 -2771.009033* 0.0007 FIRE: 7 16:56:43 -2771.009033* 0.0005 FIRE: 8 16:56:43 -2771.009033* 0.0002 FIRE: 9 16:56:43 -2771.009033* 0.0002 FIRE: 10 16:56:43 -2771.009033* 0.0002 FIRE: 11 16:56:43 -2771.009033* 0.0002 FIRE: 12 16:56:43 -2771.009033* 0.0001 FIRE: 13 16:56:43 -2771.009033* 0.0001 FIRE: 14 16:56:43 -2771.009033* 0.0001 FIRE: 15 16:56:43 -2771.009033* 0.0001 FIRE: 16 16:56:43 -2771.009033* 0.0001 FIRE: 17 16:56:43 -2771.009033* 0.0001 FIRE: 18 16:56:43 -2771.009033* 0.0001 FIRE: 19 16:56:43 -2771.009033* 0.0001 FIRE: 20 16:56:43 -2771.009033* 0.0001 Optimization terminated successfully. Current function value: 1.416736 Iterations: 178 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.4167362252069324 Vacancy Formation Energy (unrelaxed): 1.862978966521041 Unrelaxed Cell Volume: 8177.798590057821 Relaxed Cell Volume: 8178.172727474014 Relaxation Volume: -0.3741374161936619 Relaxed Cell Vector: [20.147395879311865, 6.122604580856407e-07, 20.14739547616907, 5.912044233479485e-07, 1.5751620883413762e-07, 20.147396234748328] Unrelaxed Cell Vector: [20.147081196308136, 0.0, 20.147081196308136, 0.0, 0.0, 20.147081196308136] Relaxed Cell: [[2.01473959e+01 0.00000000e+00 0.00000000e+00] [6.12260458e-07 2.01473955e+01 0.00000000e+00] [5.91204423e-07 1.57516209e-07 2.01473962e+01]] Unrelaxed Cell: [[20.1470812 0. 0. ] [ 0. 20.1470812 0. ] [ 0. 0. 20.1470812]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8629789665181988, 1.8629789665180851, 1.862978966521041] Formation Energy By Size: [1.4169623990128457, 1.4167726937132556, 1.4167362252069324] Relaxation Volume By Size: [-0.3658177286915816, -0.3715179858409101, -0.3741374161936619] [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: [1.86297897 1.86297897] Fitting Results: (array([1.86297897e+00, 3.36344864e-11]), 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: [1.4169624 1.41677269] Fitting Results: (array([1.41651211, 0.05628619]), 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: [-0.36581773 -0.37151799] Fitting Results: (array([-0.37934801, 1.69128509]), 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: [1.86297897 1.86297897] Fitting Results: (array([ 1.86297897e+00, -1.72435798e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.41677269 1.41673623] Fitting Results: (array([1.4166742 , 0.02127464]), 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: [-0.37151799 -0.37413742] Fitting Results: (array([-0.37859251, 1.52809729]), 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: [1.86297897 1.86297897 1.86297897] Fitting Results: (array([ 1.86297897e+00, -4.76559592e-10]), array([2.5696419e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.4169624 1.41677269 1.41673623] Fitting Results: (array([1.41658477, 0.04612359]), array([1.01905935e-09]), 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: [-0.36581773 -0.37151799 -0.37413742] Fitting Results: (array([-0.37900932, 1.64391755]), array([2.21386993e-08]), 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: [1.86297897 1.86297897 1.86297897] Fitting Results: (array([ 1.86297897e+00, -1.11536302e-08, 4.55164999e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.4169624 1.41677269 1.41673623] Fitting Results: (array([ 1.41684413, -0.166502 , 0.90642588]), 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: [-0.36581773 -0.37151799 -0.37413742] Fitting Results: (array([-0.37780045, 0.652876 , 4.22482386]), 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: [1.86297897 1.86297897 1.86297897] Fitting Results: (array([ 1.86297897e+00, -6.02573598e-09, 1.06702346e-07]), 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: [1.4169624 1.41677269 1.41673623] Fitting Results: (array([ 1.4167975 , -0.06438396, 2.12489465]), 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: [-0.36581773 -0.37151799 -0.37413742] Fitting Results: (array([-0.37801779, 1.12884515, 9.90407034]), 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: [1.86297897 1.86297897 1.86297897] Fitting Results: (array([ 1.86297897e+00, -4.33327144e-09, 3.45776577e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.4169624 1.41677269 1.41673623] Fitting Results: (array([ 1.41676714, -0.03067984, 6.88587297]), 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: [-0.36581773 -0.37151799 -0.37413742] Fitting Results: (array([-0.37815931, 1.28593905, 32.09484771]), 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: [[1.8629789665179293, 1.8629789665260683], [1.862978966521578], [1.8629789665346013], [1.86297896653226], [1.8629789665307357]] Formation Energy Fits By Size: [[1.4165121095105222, 1.4166742000308234], [1.416584774297184], [1.4168441336408177], [1.4167975043967358], [1.416767141842924]] Relaxation Volume Fits By Size: [[-0.3793480093976801, -0.378592510336925], [-0.37900932100325196], [-0.37780045487000397], [-0.3780177923801926], [-0.3781593113341983]] [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" 1.8629789665260683 "source-unit" "eV" "source-std-uncert-value" 4.444950718615478e-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" 2.878154456615448 "source-unit" "angstrom" } "host-b" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "host-c" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.047336889726885 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.4166742000308234 "source-unit" "eV" "source-std-uncert-value" 0.00016999173330659856 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "host-b" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "host-c" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.047336889726885 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -0.378592510336925 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009077925224447765 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "host-b" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "host-c" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } } ]