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: Zr hcp EAM_Dynamo_Mendelev_NiZr__MO_149104665840_004 [3.1883083702999997, 5.28461185323] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.94154185 0. 0. ] [-7.97077093 13.80578022 0. ] [ 0. 0. 26.42305927]] Unrelaxed Cell Vector: [15.941541851499998, -7.970770925749999, 13.805780218891812, 0.0, 0.0, 26.423059266150002] Unrelaxed Cell Energy: -1616.47921814 Energy of Unrelaxed Cell With Vacancy: -1616.47921814 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:37:37 -1607.708310 0.1688 FIRE: 1 02:37:37 -1607.712110 0.1602 FIRE: 2 02:37:37 -1607.718947 0.1434 FIRE: 3 02:37:37 -1607.727472 0.1193 FIRE: 4 02:37:37 -1607.736054 0.0896 FIRE: 5 02:37:37 -1607.743154 0.0563 FIRE: 6 02:37:37 -1607.747700 0.0274 FIRE: 7 02:37:37 -1607.749418 0.0241 FIRE: 8 02:37:37 -1607.748801 0.0410 FIRE: 9 02:37:37 -1607.748907 0.0401 FIRE: 10 02:37:37 -1607.749112 0.0385 FIRE: 11 02:37:37 -1607.749398 0.0361 FIRE: 12 02:37:37 -1607.749740 0.0329 FIRE: 13 02:37:37 -1607.750112 0.0291 FIRE: 14 02:37:37 -1607.750482 0.0248 FIRE: 15 02:37:37 -1607.750821 0.0199 FIRE: 16 02:37:37 -1607.751130 0.0142 FIRE: 17 02:37:37 -1607.751363 0.0076 FIRE: 18 02:37:37 -1607.751472 0.0048 FIRE: 19 02:37:37 -1607.751445 0.0085 FIRE: 20 02:37:37 -1607.751448 0.0084 FIRE: 21 02:37:37 -1607.751456 0.0082 FIRE: 22 02:37:37 -1607.751466 0.0079 FIRE: 23 02:37:37 -1607.751479 0.0075 FIRE: 24 02:37:37 -1607.751494 0.0070 FIRE: 25 02:37:37 -1607.751511 0.0064 FIRE: 26 02:37:37 -1607.751528 0.0057 FIRE: 27 02:37:37 -1607.751546 0.0049 FIRE: 28 02:37:37 -1607.751566 0.0040 FIRE: 29 02:37:37 -1607.751584 0.0029 FIRE: 30 02:37:37 -1607.751600 0.0024 FIRE: 31 02:37:37 -1607.751610 0.0022 FIRE: 32 02:37:38 -1607.751615 0.0019 FIRE: 33 02:37:38 -1607.751617 0.0027 FIRE: 34 02:37:38 -1607.751617 0.0026 FIRE: 35 02:37:38 -1607.751618 0.0026 FIRE: 36 02:37:38 -1607.751619 0.0025 FIRE: 37 02:37:38 -1607.751621 0.0024 FIRE: 38 02:37:38 -1607.751623 0.0022 FIRE: 39 02:37:38 -1607.751626 0.0021 FIRE: 40 02:37:38 -1607.751628 0.0019 FIRE: 41 02:37:38 -1607.751631 0.0016 FIRE: 42 02:37:38 -1607.751634 0.0014 FIRE: 43 02:37:38 -1607.751637 0.0013 FIRE: 44 02:37:38 -1607.751640 0.0012 FIRE: 45 02:37:38 -1607.751642 0.0011 FIRE: 46 02:37:38 -1607.751645 0.0010 FIRE: 47 02:37:38 -1607.751646 0.0010 FIRE: 48 02:37:38 -1607.751648 0.0013 FIRE: 49 02:37:38 -1607.751650 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.437879 Iterations: 208 Function evaluations: 437 Current VFE: 1.43787944227 Energy of Supercell: -1616.47921814 Unrelaxed Cell Volume: 5815.33017956 Current Relaxed Cell Volume: 5853.55182626 Current Relaxation Volume: -38.221646692 Current Cell: [[ 1.61002860e+01 0.00000000e+00 0.00000000e+00] [-8.05014333e+00 1.39432556e+01 0.00000000e+00] [-5.12438147e-05 8.24949200e-05 2.60748422e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:37:45 -1608.575422 0.0370 FIRE: 1 02:37:45 -1608.575548 0.0354 FIRE: 2 02:37:45 -1608.575780 0.0323 FIRE: 3 02:37:45 -1608.576081 0.0279 FIRE: 4 02:37:45 -1608.576403 0.0223 FIRE: 5 02:37:45 -1608.576702 0.0160 FIRE: 6 02:37:45 -1608.576940 0.0101 FIRE: 7 02:37:45 -1608.577100 0.0089 FIRE: 8 02:37:45 -1608.577189 0.0091 FIRE: 9 02:37:45 -1608.577207 0.0116 FIRE: 10 02:37:45 -1608.577211 0.0115 FIRE: 11 02:37:45 -1608.577220 0.0111 FIRE: 12 02:37:45 -1608.577233 0.0106 FIRE: 13 02:37:45 -1608.577248 0.0100 FIRE: 14 02:37:45 -1608.577265 0.0092 FIRE: 15 02:37:45 -1608.577283 0.0083 FIRE: 16 02:37:45 -1608.577299 0.0072 FIRE: 17 02:37:46 -1608.577316 0.0060 FIRE: 18 02:37:46 -1608.577330 0.0044 FIRE: 19 02:37:46 -1608.577340 0.0027 FIRE: 20 02:37:46 -1608.577345 0.0019 FIRE: 21 02:37:46 -1608.577346 0.0031 FIRE: 22 02:37:46 -1608.577346 0.0030 FIRE: 23 02:37:46 -1608.577347 0.0030 FIRE: 24 02:37:46 -1608.577348 0.0028 FIRE: 25 02:37:46 -1608.577349 0.0027 FIRE: 26 02:37:46 -1608.577350 0.0025 FIRE: 27 02:37:46 -1608.577352 0.0023 FIRE: 28 02:37:46 -1608.577353 0.0021 FIRE: 29 02:37:46 -1608.577355 0.0018 FIRE: 30 02:37:46 -1608.577356 0.0014 FIRE: 31 02:37:46 -1608.577358 0.0010 FIRE: 32 02:37:46 -1608.577359 0.0007 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.435937 Iterations: 183 Function evaluations: 400 Current VFE: 1.43593738964 Energy of Supercell: -1616.47921814 Unrelaxed Cell Volume: 5815.33017956 Current Relaxed Cell Volume: 5853.61262535 Current Relaxation Volume: -38.2824457897 Current Cell: [[ 1.61006516e+01 0.00000000e+00 0.00000000e+00] [-8.05032596e+00 1.39435731e+01 0.00000000e+00] [-5.24621148e-05 8.22937257e-05 2.60739272e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 02:37:53 -1608.577364 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.435937 Iterations: 262 Function evaluations: 500 Step Time Energy fmax FIRE: 0 02:38:00 -1608.577364 0.0008 FIRE: 1 02:38:00 -1608.577364 0.0007 FIRE: 2 02:38:00 -1608.577364 0.0007 FIRE: 3 02:38:00 -1608.577365 0.0007 FIRE: 4 02:38:00 -1608.577366 0.0006 FIRE: 5 02:38:00 -1608.577366 0.0005 FIRE: 6 02:38:00 -1608.577367 0.0005 FIRE: 7 02:38:00 -1608.577368 0.0005 FIRE: 8 02:38:00 -1608.577368 0.0005 FIRE: 9 02:38:00 -1608.577369 0.0005 FIRE: 10 02:38:00 -1608.577369 0.0004 FIRE: 11 02:38:00 -1608.577370 0.0002 FIRE: 12 02:38:00 -1608.577370 0.0001 FIRE: 13 02:38:00 -1608.577370 0.0001 FIRE: 14 02:38:00 -1608.577370 0.0001 FIRE: 15 02:38:00 -1608.577370 0.0001 FIRE: 16 02:38:00 -1608.577370 0.0001 FIRE: 17 02:38:00 -1608.577370 0.0001 FIRE: 18 02:38:00 -1608.577370 0.0001 FIRE: 19 02:38:00 -1608.577370 0.0001 Optimization terminated successfully. Current function value: 1.435932 Iterations: 329 Function evaluations: 660 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.43593156209 Vacancy Formation Energy (unrelaxed): 2.30499114002 Unrelaxed Cell Volume: 5815.33017956 Relaxed Cell Volume: 5853.61262535 Relaxation Volume: -38.2824457897 Relaxed Cell Vector: [16.100663769233453, -8.05033242589475, 13.943582924208435, -6.472929999019539e-05, 8.254862289717735e-06, 26.07388364409198] Unrelaxed Cell Vector: [15.941541851499998, -7.970770925749999, 13.805780218891812, 0.0, 0.0, 26.423059266150002] Relaxed Cell: [[ 1.61006638e+01 0.00000000e+00 0.00000000e+00] [-8.05033243e+00 1.39435829e+01 0.00000000e+00] [-6.47293000e-05 8.25486229e-06 2.60738836e+01]] Unrelaxed Cell: [[15.94154185 0. 0. ] [-7.97077093 13.80578022 0. ] [ 0. 0. 26.42305927]] Supercell Size: 6 Unrelaxed Cell: [[19.12985022 0. 0. ] [-9.56492511 16.56693626 0. ] [ 0. 0. 31.70767112]] Unrelaxed Cell Vector: [19.129850221799998, -9.564925110899999, 16.566936262670175, 0.0, 0.0, 31.707671119380002] Unrelaxed Cell Energy: -2793.27608894 Energy of Unrelaxed Cell With Vacancy: -2793.27608894 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:38:11 -2784.505181 0.1688 FIRE: 1 02:38:11 -2784.508981 0.1602 FIRE: 2 02:38:11 -2784.515819 0.1434 FIRE: 3 02:38:12 -2784.524347 0.1193 FIRE: 4 02:38:12 -2784.532935 0.0897 FIRE: 5 02:38:12 -2784.540052 0.0563 FIRE: 6 02:38:12 -2784.544645 0.0275 FIRE: 7 02:38:12 -2784.546476 0.0241 FIRE: 8 02:38:12 -2784.546106 0.0405 FIRE: 9 02:38:12 -2784.546224 0.0396 FIRE: 10 02:38:12 -2784.546451 0.0379 FIRE: 11 02:38:12 -2784.546767 0.0355 FIRE: 12 02:38:12 -2784.547148 0.0322 FIRE: 13 02:38:12 -2784.547563 0.0284 FIRE: 14 02:38:12 -2784.547979 0.0239 FIRE: 15 02:38:12 -2784.548363 0.0190 FIRE: 16 02:38:12 -2784.548717 0.0132 FIRE: 17 02:38:12 -2784.548990 0.0068 FIRE: 18 02:38:12 -2784.549128 0.0045 FIRE: 19 02:38:12 -2784.549109 0.0100 FIRE: 20 02:38:12 -2784.549113 0.0099 FIRE: 21 02:38:12 -2784.549121 0.0096 FIRE: 22 02:38:12 -2784.549131 0.0093 FIRE: 23 02:38:12 -2784.549145 0.0089 FIRE: 24 02:38:12 -2784.549161 0.0084 FIRE: 25 02:38:12 -2784.549179 0.0078 FIRE: 26 02:38:12 -2784.549197 0.0071 FIRE: 27 02:38:12 -2784.549218 0.0063 FIRE: 28 02:38:12 -2784.549240 0.0053 FIRE: 29 02:38:12 -2784.549261 0.0042 FIRE: 30 02:38:12 -2784.549281 0.0030 FIRE: 31 02:38:12 -2784.549297 0.0019 FIRE: 32 02:38:12 -2784.549307 0.0018 FIRE: 33 02:38:12 -2784.549314 0.0022 FIRE: 34 02:38:12 -2784.549319 0.0030 FIRE: 35 02:38:12 -2784.549326 0.0035 FIRE: 36 02:38:12 -2784.549337 0.0036 FIRE: 37 02:38:12 -2784.549352 0.0031 FIRE: 38 02:38:12 -2784.549365 0.0023 FIRE: 39 02:38:12 -2784.549369 0.0014 FIRE: 40 02:38:12 -2784.549369 0.0014 FIRE: 41 02:38:12 -2784.549370 0.0013 FIRE: 42 02:38:12 -2784.549371 0.0012 FIRE: 43 02:38:12 -2784.549372 0.0010 FIRE: 44 02:38:12 -2784.549373 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.828074 Iterations: 231 Function evaluations: 466 Current VFE: 0.828073898116 Energy of Supercell: -2793.27608894 Unrelaxed Cell Volume: 10048.8905503 Current Relaxed Cell Volume: 10115.7405615 Current Relaxation Volume: -66.8500111771 Current Cell: [[ 1.93209142e+01 0.00000000e+00 0.00000000e+00] [-9.66045590e+00 1.67324023e+01 0.00000000e+00] [ 8.17391561e-05 -5.30616077e-05 3.12904432e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:38:25 -2785.982098 0.0389 FIRE: 1 02:38:25 -2785.982230 0.0372 FIRE: 2 02:38:25 -2785.982473 0.0339 FIRE: 3 02:38:25 -2785.982787 0.0292 FIRE: 4 02:38:25 -2785.983126 0.0234 FIRE: 5 02:38:25 -2785.983442 0.0168 FIRE: 6 02:38:25 -2785.983699 0.0103 FIRE: 7 02:38:25 -2785.983879 0.0092 FIRE: 8 02:38:25 -2785.983992 0.0092 FIRE: 9 02:38:25 -2785.984038 0.0118 FIRE: 10 02:38:25 -2785.984043 0.0117 FIRE: 11 02:38:25 -2785.984053 0.0113 FIRE: 12 02:38:25 -2785.984067 0.0108 FIRE: 13 02:38:25 -2785.984084 0.0102 FIRE: 14 02:38:25 -2785.984103 0.0094 FIRE: 15 02:38:25 -2785.984123 0.0085 FIRE: 16 02:38:25 -2785.984141 0.0074 FIRE: 17 02:38:25 -2785.984159 0.0062 FIRE: 18 02:38:25 -2785.984175 0.0047 FIRE: 19 02:38:25 -2785.984187 0.0029 FIRE: 20 02:38:25 -2785.984195 0.0026 FIRE: 21 02:38:25 -2785.984199 0.0038 FIRE: 22 02:38:25 -2785.984201 0.0045 FIRE: 23 02:38:25 -2785.984202 0.0044 FIRE: 24 02:38:25 -2785.984203 0.0042 FIRE: 25 02:38:25 -2785.984205 0.0040 FIRE: 26 02:38:25 -2785.984207 0.0038 FIRE: 27 02:38:25 -2785.984210 0.0035 FIRE: 28 02:38:25 -2785.984213 0.0031 FIRE: 29 02:38:25 -2785.984215 0.0027 FIRE: 30 02:38:25 -2785.984218 0.0022 FIRE: 31 02:38:25 -2785.984221 0.0016 FIRE: 32 02:38:25 -2785.984223 0.0009 Relaxation Completed. Steps: 32 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.825946 Iterations: 171 Function evaluations: 380 Current VFE: 0.825945933372 Energy of Supercell: -2793.27608894 Unrelaxed Cell Volume: 10048.8905503 Current Relaxed Cell Volume: 10115.8228797 Current Relaxation Volume: -66.93232937 Current Cell: [[ 1.93211896e+01 0.00000000e+00 0.00000000e+00] [-9.66059479e+00 1.67326417e+01 0.00000000e+00] [ 8.18364044e-05 -5.43166592e-05 3.12898040e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 02:38:35 -2785.984226 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.825946 Iterations: 267 Function evaluations: 505 Step Time Energy fmax FIRE: 0 02:38:49 -2785.984226 0.0010 FIRE: 1 02:38:49 -2785.984226 0.0010 FIRE: 2 02:38:49 -2785.984227 0.0009 FIRE: 3 02:38:49 -2785.984228 0.0008 FIRE: 4 02:38:49 -2785.984229 0.0007 FIRE: 5 02:38:49 -2785.984230 0.0006 FIRE: 6 02:38:49 -2785.984231 0.0005 FIRE: 7 02:38:49 -2785.984232 0.0006 FIRE: 8 02:38:49 -2785.984233 0.0006 FIRE: 9 02:38:49 -2785.984234 0.0007 FIRE: 10 02:38:49 -2785.984235 0.0006 FIRE: 11 02:38:49 -2785.984236 0.0005 FIRE: 12 02:38:49 -2785.984236 0.0002 FIRE: 13 02:38:49 -2785.984237 0.0001 FIRE: 14 02:38:49 -2785.984237 0.0001 FIRE: 15 02:38:49 -2785.984237 0.0001 FIRE: 16 02:38:49 -2785.984237 0.0001 FIRE: 17 02:38:49 -2785.984237 0.0001 FIRE: 18 02:38:49 -2785.984237 0.0001 FIRE: 19 02:38:49 -2785.984237 0.0001 Optimization terminated successfully. Current function value: 0.825935 Iterations: 275 Function evaluations: 583 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.825935468316 Vacancy Formation Energy (unrelaxed): 2.30499114 Unrelaxed Cell Volume: 10048.8905503 Relaxed Cell Volume: 10115.8228797 Relaxation Volume: -66.93232937 Relaxed Cell Vector: [19.321202087555186, -9.660598981617504, 16.732652154282587, 3.950306264649514e-05, -7.579286514020753e-05, 31.289764812725764] Unrelaxed Cell Vector: [19.129850221799998, -9.564925110899999, 16.566936262670175, 0.0, 0.0, 31.707671119380002] Relaxed Cell: [[ 1.93212021e+01 0.00000000e+00 0.00000000e+00] [-9.66059898e+00 1.67326522e+01 0.00000000e+00] [ 3.95030626e-05 -7.57928651e-05 3.12897648e+01]] Unrelaxed Cell: [[19.12985022 0. 0. ] [-9.56492511 16.56693626 0. ] [ 0. 0. 31.70767112]] Supercell Size: 7 Unrelaxed Cell: [[ 22.31815859 0. 0. ] [-11.1590793 19.32809231 0. ] [ 0. 0. 36.99228297]] Unrelaxed Cell Vector: [22.318158592099998, -11.159079296049999, 19.328092306448536, 0.0, 0.0, 36.99228297261] Unrelaxed Cell Energy: -4435.61897457 Energy of Unrelaxed Cell With Vacancy: -4435.61897457 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 02:39:05 -4426.848067 0.1688 FIRE: 1 02:39:05 -4426.851866 0.1602 FIRE: 2 02:39:05 -4426.858705 0.1434 FIRE: 3 02:39:06 -4426.867233 0.1193 FIRE: 4 02:39:06 -4426.875821 0.0897 FIRE: 5 02:39:06 -4426.882939 0.0563 FIRE: 6 02:39:06 -4426.887534 0.0275 FIRE: 7 02:39:06 -4426.889374 0.0242 FIRE: 8 02:39:06 -4426.889039 0.0405 FIRE: 9 02:39:06 -4426.889161 0.0396 FIRE: 10 02:39:06 -4426.889394 0.0379 FIRE: 11 02:39:06 -4426.889721 0.0354 FIRE: 12 02:39:06 -4426.890115 0.0322 FIRE: 13 02:39:06 -4426.890546 0.0283 FIRE: 14 02:39:06 -4426.890982 0.0239 FIRE: 15 02:39:06 -4426.891389 0.0189 FIRE: 16 02:39:06 -4426.891772 0.0131 FIRE: 17 02:39:06 -4426.892081 0.0076 FIRE: 18 02:39:06 -4426.892261 0.0058 FIRE: 19 02:39:06 -4426.892289 0.0101 FIRE: 20 02:39:06 -4426.892293 0.0100 FIRE: 21 02:39:06 -4426.892301 0.0098 FIRE: 22 02:39:06 -4426.892313 0.0095 FIRE: 23 02:39:06 -4426.892328 0.0091 FIRE: 24 02:39:06 -4426.892345 0.0086 FIRE: 25 02:39:06 -4426.892365 0.0081 FIRE: 26 02:39:06 -4426.892385 0.0074 FIRE: 27 02:39:06 -4426.892409 0.0067 FIRE: 28 02:39:06 -4426.892434 0.0057 FIRE: 29 02:39:06 -4426.892461 0.0047 FIRE: 30 02:39:06 -4426.892486 0.0036 FIRE: 31 02:39:06 -4426.892510 0.0029 FIRE: 32 02:39:06 -4426.892530 0.0029 FIRE: 33 02:39:06 -4426.892547 0.0028 FIRE: 34 02:39:06 -4426.892563 0.0029 FIRE: 35 02:39:06 -4426.892580 0.0031 FIRE: 36 02:39:06 -4426.892599 0.0030 FIRE: 37 02:39:06 -4426.892619 0.0025 FIRE: 38 02:39:06 -4426.892632 0.0017 FIRE: 39 02:39:06 -4426.892631 0.0014 FIRE: 40 02:39:06 -4426.892632 0.0013 FIRE: 41 02:39:06 -4426.892633 0.0012 FIRE: 42 02:39:06 -4426.892634 0.0011 FIRE: 43 02:39:07 -4426.892636 0.0011 FIRE: 44 02:39:07 -4426.892638 0.0010 FIRE: 45 02:39:07 -4426.892640 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.022714 Iterations: 199 Function evaluations: 437 Current VFE: -0.0227137730344 Energy of Supercell: -4435.61897457 Unrelaxed Cell Volume: 15957.2660127 Current Relaxed Cell Volume: 16064.0998642 Current Relaxation Volume: -106.833851517 Current Cell: [[ 2.25414363e+01 0.00000000e+00 0.00000000e+00] [-1.12707189e+01 1.95214544e+01 0.00000000e+00] [-5.20178706e-05 8.18413498e-05 3.65058647e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 02:39:22 -4429.175771 0.0388 FIRE: 1 02:39:22 -4429.175904 0.0372 FIRE: 2 02:39:22 -4429.176146 0.0339 FIRE: 3 02:39:22 -4429.176462 0.0292 FIRE: 4 02:39:22 -4429.176802 0.0234 FIRE: 5 02:39:22 -4429.177121 0.0169 FIRE: 6 02:39:22 -4429.177382 0.0101 FIRE: 7 02:39:22 -4429.177567 0.0092 FIRE: 8 02:39:22 -4429.177688 0.0092 FIRE: 9 02:39:22 -4429.177744 0.0118 FIRE: 10 02:39:22 -4429.177751 0.0128 FIRE: 11 02:39:22 -4429.177758 0.0125 FIRE: 12 02:39:22 -4429.177772 0.0120 FIRE: 13 02:39:22 -4429.177791 0.0113 FIRE: 14 02:39:22 -4429.177814 0.0104 FIRE: 15 02:39:22 -4429.177839 0.0093 FIRE: 16 02:39:22 -4429.177864 0.0080 FIRE: 17 02:39:22 -4429.177887 0.0065 FIRE: 18 02:39:22 -4429.177908 0.0048 FIRE: 19 02:39:22 -4429.177926 0.0028 FIRE: 20 02:39:22 -4429.177936 0.0019 FIRE: 21 02:39:22 -4429.177938 0.0028 FIRE: 22 02:39:22 -4429.177938 0.0028 FIRE: 23 02:39:22 -4429.177939 0.0027 FIRE: 24 02:39:22 -4429.177940 0.0026 FIRE: 25 02:39:22 -4429.177941 0.0025 FIRE: 26 02:39:22 -4429.177942 0.0023 FIRE: 27 02:39:22 -4429.177944 0.0021 FIRE: 28 02:39:22 -4429.177945 0.0019 FIRE: 29 02:39:22 -4429.177947 0.0016 FIRE: 30 02:39:22 -4429.177949 0.0013 FIRE: 31 02:39:22 -4429.177951 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.024895 Iterations: 190 Function evaluations: 403 Current VFE: -0.0248948431663 Energy of Supercell: -4435.61897457 Unrelaxed Cell Volume: 15957.2660127 Current Relaxed Cell Volume: 16064.1927849 Current Relaxation Volume: -106.926772212 Current Cell: [[ 2.25416459e+01 0.00000000e+00 0.00000000e+00] [-1.12708224e+01 1.95216371e+01 0.00000000e+00] [-5.34204551e-05 8.11559642e-05 3.65053948e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 02:39:34 -4429.177953 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.024895 Iterations: 242 Function evaluations: 471 Step Time Energy fmax FIRE: 0 02:39:50 -4429.177953 0.0010 FIRE: 1 02:39:50 -4429.177953 0.0009 FIRE: 2 02:39:50 -4429.177954 0.0008 FIRE: 3 02:39:50 -4429.177955 0.0007 FIRE: 4 02:39:50 -4429.177956 0.0007 FIRE: 5 02:39:50 -4429.177957 0.0006 FIRE: 6 02:39:50 -4429.177958 0.0005 FIRE: 7 02:39:50 -4429.177960 0.0006 FIRE: 8 02:39:50 -4429.177961 0.0007 FIRE: 9 02:39:50 -4429.177963 0.0007 FIRE: 10 02:39:50 -4429.177965 0.0007 FIRE: 11 02:39:50 -4429.177966 0.0005 FIRE: 12 02:39:50 -4429.177967 0.0003 FIRE: 13 02:39:50 -4429.177968 0.0001 FIRE: 14 02:39:50 -4429.177968 0.0003 FIRE: 15 02:39:50 -4429.177968 0.0003 FIRE: 16 02:39:50 -4429.177968 0.0003 FIRE: 17 02:39:50 -4429.177968 0.0002 FIRE: 18 02:39:50 -4429.177968 0.0002 FIRE: 19 02:39:50 -4429.177968 0.0002 Optimization terminated successfully. Current function value: -0.024911 Iterations: 216 Function evaluations: 488 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -0.0249105358944 Vacancy Formation Energy (unrelaxed): 2.30499113999 Unrelaxed Cell Volume: 15957.2660127 Relaxed Cell Volume: 16064.1927849 Relaxation Volume: -106.926772212 Relaxed Cell Vector: [22.541651121732386, -11.27082163766799, 19.52164498393383, -5.5631122502911125e-05, 7.731064279871193e-05, 36.50536839740596] Unrelaxed Cell Vector: [22.318158592099998, -11.159079296049999, 19.328092306448536, 0.0, 0.0, 36.99228297261] Relaxed Cell: [[ 2.25416511e+01 0.00000000e+00 0.00000000e+00] [-1.12708216e+01 1.95216450e+01 0.00000000e+00] [-5.56311225e-05 7.73106428e-05 3.65053684e+01]] Unrelaxed Cell: [[ 22.31815859 0. 0. ] [-11.1590793 19.32809231 0. ] [ 0. 0. 36.99228297]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.3049911400162273, 2.3049911399994016, 2.304991139993035] Formation Energy By Size: [1.435931562085898, 0.8259354683159472, -0.024910535894377972] Relaxation Volume By Size: [-38.28244578967133, -66.93232936996901, -106.92677221224403] [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: [2.30499114 2.30499114] Fitting Results: (array([2.30499114e+00, 4.99206584e-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: [1.43593156 0.82593547] Fitting Results: (array([-1.19712539e-02, 1.80987852e+02]), 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: [-38.28244579 -66.93232937] Fitting Results: (array([-106.28656506, 8500.51490844]), 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: [2.30499114 2.30499114] Fitting Results: (array([2.30499114e+00, 3.71397363e-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: [ 0.82593547 -0.02491054] Fitting Results: (array([ -1.4720187 , 496.35810047]), 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: [ -66.93232937 -106.92677221] Fitting Results: (array([ -174.94881673, 23331.56127007]), 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: [2.30499114 2.30499114 2.30499114] Fitting Results: (array([2.30499114e+00, 4.62118928e-09]), array([1.35823552e-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: [ 1.43593156 0.82593547 -0.02491054] Fitting Results: (array([ -0.66650698, 272.52847948]), array([0.08268337]), 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: [ -38.28244579 -66.93232937 -106.92677221] Fitting Results: (array([ -137.06768576, 12805.43364033]), array([182.86067871]), 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: [2.30499114 2.30499114 2.30499114] Fitting Results: (array([ 2.30499114e+00, -3.14134180e-09, 3.30917777e-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: [ 1.43593156 0.82593547 -0.02491054] Fitting Results: (array([-3.00271360e+00, 2.18777597e+03, -8.16472662e+03]), 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: [ -38.28244579 -66.93232937 -106.92677221] Fitting Results: (array([-2.46933435e+02, 1.02874565e+05, -3.83965956e+05]), 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: [2.30499114 2.30499114 2.30499114] Fitting Results: (array([2.30499114e+00, 5.86781719e-10, 7.75756113e-08]), 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: [ 1.43593156 0.82593547 -0.02491054] Fitting Results: (array([-2.58269577e+00, 1.26793692e+03, -1.91402126e+04]), 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: [ -38.28244579 -66.93232937 -106.92677221] Fitting Results: (array([-2.27181084e+02, 5.96169157e+04, -9.00114647e+05]), 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: [2.30499114 2.30499114 2.30499114] Fitting Results: (array([2.30499114e+00, 1.81725112e-09, 2.51389312e-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: [ 1.43593156 0.82593547 -0.02491054] Fitting Results: (array([-2.30920187e+00, 9.64343492e+02, -6.20252266e+04]), 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: [ -38.28244579 -66.93232937 -106.92677221] Fitting Results: (array([-2.14319374e+02, 4.53397027e+04, -2.91688584e+06]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([2.3049911399762903, 2.3049911399822074]) list([2.3049911399789433]) list([2.304991139988411]) list([2.3049911399867087]) list([2.3049911399856007])] Formation Energy Fits By Size: [list([-0.01197125389552246, -1.4720187005355607]) list([-0.6665069789263522]) list([-3.002713604271082]) list([-2.582695773285679]) list([-2.3092018694805323])] Relaxation Volume Fits By Size: [list([-106.28656505719108, -174.94881673138894]) list([-137.06768575655178]) list([-246.9334354220801]) list([-227.1810841644976]) list([-214.31937388402514])] [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" 2.3049911399822074 "source-unit" "eV" "source-std-uncert-value" 1.5692728084105828e-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" [ "hcp" ] } "host-a" { "source-value" 3.1883083702999997 "source-unit" "angstrom" } "host-b" { "source-value" 3.1883083702999993 "source-unit" "angstrom" } "host-c" { "source-value" 5.28461185323 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.465916872552595 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1883083702999997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1883083702999993 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.28461185323 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "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" -1.4720187005355607 "source-unit" "eV" "source-std-uncert-value" 1.5306949038159625 } "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" [ "hcp" ] } "host-a" { "source-value" 3.1883083702999997 "source-unit" "angstrom" } "host-b" { "source-value" 3.1883083702999993 "source-unit" "angstrom" } "host-c" { "source-value" 5.28461185323 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.465916872552595 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1883083702999997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1883083702999993 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.28461185323 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -174.94881673138894 "source-unit" "angstrom^3" "source-std-uncert-value" 71.98461870403388 } "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" [ "hcp" ] } "host-a" { "source-value" 3.1883083702999997 "source-unit" "angstrom" } "host-b" { "source-value" 3.1883083702999993 "source-unit" "angstrom" } "host-c" { "source-value" 5.28461185323 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } } ]