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: Zn hcp LennardJones612_UniversalShifted__MO_959249795837_002 [2.3614177108, 4.0615732686] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[11.80708855 0. 0. ] [-5.90354428 10.22523863 0. ] [ 0. 0. 20.30786634]] Unrelaxed Cell Vector: [11.807088554, -5.903544277, 10.225238632496474, 0.0, 0.0, 20.307866343] Unrelaxed Cell Energy: -392.688677327 Energy of Unrelaxed Cell With Vacancy: -392.688677327 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:25:44 -389.547168 0.2571 FIRE: 1 03:25:44 -389.551350 0.2236 FIRE: 2 03:25:44 -389.557607 0.1622 FIRE: 3 03:25:44 -389.563067 0.0834 FIRE: 4 03:25:44 -389.565876 0.0563 FIRE: 5 03:25:44 -389.566260 0.0643 FIRE: 6 03:25:44 -389.566454 0.0611 FIRE: 7 03:25:44 -389.566808 0.0548 FIRE: 8 03:25:44 -389.567263 0.0457 FIRE: 9 03:25:44 -389.567745 0.0344 FIRE: 10 03:25:44 -389.568179 0.0286 FIRE: 11 03:25:44 -389.568508 0.0240 FIRE: 12 03:25:44 -389.568705 0.0194 FIRE: 13 03:25:44 -389.568795 0.0199 FIRE: 14 03:25:44 -389.568820 0.0301 FIRE: 15 03:25:44 -389.568833 0.0296 FIRE: 16 03:25:44 -389.568859 0.0287 FIRE: 17 03:25:44 -389.568895 0.0273 FIRE: 18 03:25:44 -389.568941 0.0254 FIRE: 19 03:25:44 -389.568992 0.0232 FIRE: 20 03:25:44 -389.569048 0.0206 FIRE: 21 03:25:44 -389.569104 0.0178 FIRE: 22 03:25:44 -389.569165 0.0165 FIRE: 23 03:25:44 -389.569227 0.0156 FIRE: 24 03:25:44 -389.569286 0.0145 FIRE: 25 03:25:44 -389.569341 0.0133 FIRE: 26 03:25:44 -389.569393 0.0119 FIRE: 27 03:25:44 -389.569445 0.0109 FIRE: 28 03:25:44 -389.569507 0.0105 FIRE: 29 03:25:44 -389.569586 0.0109 FIRE: 30 03:25:44 -389.569683 0.0099 FIRE: 31 03:25:44 -389.569787 0.0070 FIRE: 32 03:25:44 -389.569876 0.0046 FIRE: 33 03:25:44 -389.569931 0.0062 FIRE: 34 03:25:44 -389.569960 0.0073 FIRE: 35 03:25:44 -389.569980 0.0080 FIRE: 36 03:25:44 -389.569990 0.0056 FIRE: 37 03:25:44 -389.569993 0.0051 FIRE: 38 03:25:44 -389.569997 0.0042 FIRE: 39 03:25:44 -389.570002 0.0038 FIRE: 40 03:25:44 -389.570007 0.0034 FIRE: 41 03:25:44 -389.570012 0.0030 FIRE: 42 03:25:44 -389.570015 0.0025 FIRE: 43 03:25:44 -389.570017 0.0024 FIRE: 44 03:25:44 -389.570019 0.0029 FIRE: 45 03:25:44 -389.570022 0.0027 FIRE: 46 03:25:44 -389.570026 0.0021 FIRE: 47 03:25:44 -389.570029 0.0014 FIRE: 48 03:25:44 -389.570030 0.0012 FIRE: 49 03:25:44 -389.570030 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.447209 Iterations: 234 Function evaluations: 462 Current VFE: -4.44720932867 Energy of Supercell: -392.688677327 Unrelaxed Cell Volume: 2451.77475573 Current Relaxed Cell Volume: 2362.28450825 Current Relaxation Volume: 89.4902474793 Current Cell: [[ 1.18643375e+01 0.00000000e+00 0.00000000e+00] [-5.93216861e+00 1.02748179e+01 0.00000000e+00] [ 6.94152943e-05 1.08162059e-04 1.93782509e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:25:56 -395.565132 0.2224 FIRE: 1 03:25:56 -395.568181 0.1946 FIRE: 2 03:25:56 -395.572905 0.1448 FIRE: 3 03:25:56 -395.577400 0.0857 FIRE: 4 03:25:56 -395.580355 0.0478 FIRE: 5 03:25:56 -395.581708 0.0613 FIRE: 6 03:25:56 -395.582145 0.0763 FIRE: 7 03:25:56 -395.582297 0.0729 FIRE: 8 03:25:56 -395.582578 0.0661 FIRE: 9 03:25:56 -395.582950 0.0565 FIRE: 10 03:25:56 -395.583360 0.0445 FIRE: 11 03:25:56 -395.583758 0.0331 FIRE: 12 03:25:56 -395.584099 0.0266 FIRE: 13 03:25:56 -395.584353 0.0195 FIRE: 14 03:25:56 -395.584530 0.0130 FIRE: 15 03:25:56 -395.584625 0.0240 FIRE: 16 03:25:56 -395.584669 0.0319 FIRE: 17 03:25:56 -395.584679 0.0314 FIRE: 18 03:25:56 -395.584699 0.0302 FIRE: 19 03:25:56 -395.584728 0.0286 FIRE: 20 03:25:56 -395.584764 0.0265 FIRE: 21 03:25:56 -395.584803 0.0240 FIRE: 22 03:25:56 -395.584845 0.0211 FIRE: 23 03:25:56 -395.584887 0.0180 FIRE: 24 03:25:56 -395.584931 0.0143 FIRE: 25 03:25:56 -395.584973 0.0104 FIRE: 26 03:25:56 -395.585011 0.0067 FIRE: 27 03:25:56 -395.585042 0.0066 FIRE: 28 03:25:56 -395.585067 0.0082 FIRE: 29 03:25:56 -395.585090 0.0095 FIRE: 30 03:25:56 -395.585116 0.0101 FIRE: 31 03:25:56 -395.585147 0.0098 FIRE: 32 03:25:56 -395.585181 0.0082 FIRE: 33 03:25:56 -395.585210 0.0052 FIRE: 34 03:25:56 -395.585222 0.0031 FIRE: 35 03:25:56 -395.585223 0.0030 FIRE: 36 03:25:56 -395.585225 0.0027 FIRE: 37 03:25:56 -395.585227 0.0024 FIRE: 38 03:25:56 -395.585229 0.0019 FIRE: 39 03:25:56 -395.585231 0.0014 FIRE: 40 03:25:56 -395.585233 0.0012 FIRE: 41 03:25:56 -395.585234 0.0014 FIRE: 42 03:25:56 -395.585235 0.0015 FIRE: 43 03:25:56 -395.585234 0.0015 FIRE: 44 03:25:56 -395.585235 0.0014 FIRE: 45 03:25:56 -395.585235 0.0014 FIRE: 46 03:25:56 -395.585235 0.0013 FIRE: 47 03:25:56 -395.585235 0.0012 FIRE: 48 03:25:56 -395.585235 0.0010 FIRE: 49 03:25:56 -395.585235 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.467385 Iterations: 172 Function evaluations: 387 Current VFE: -4.46738481305 Energy of Supercell: -392.688677327 Unrelaxed Cell Volume: 2451.77475573 Current Relaxed Cell Volume: 2362.05938124 Current Relaxation Volume: 89.7153744899 Current Cell: [[ 1.18646871e+01 0.00000000e+00 0.00000000e+00] [-5.93234357e+00 1.02751205e+01 0.00000000e+00] [ 7.10606772e-05 1.08293776e-04 1.93752626e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:26:05 -395.585307 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.467385 Iterations: 288 Function evaluations: 531 Step Time Energy fmax FIRE: 0 03:26:18 -395.585307 0.0005 FIRE: 1 03:26:18 -395.585308 0.0005 FIRE: 2 03:26:18 -395.585308 0.0003 FIRE: 3 03:26:18 -395.585308 0.0002 FIRE: 4 03:26:18 -395.585308 0.0003 FIRE: 5 03:26:18 -395.585308 0.0003 FIRE: 6 03:26:18 -395.585308 0.0002 FIRE: 7 03:26:18 -395.585308 0.0002 FIRE: 8 03:26:18 -395.585308 0.0002 FIRE: 9 03:26:18 -395.585308 0.0002 FIRE: 10 03:26:18 -395.585308 0.0001 FIRE: 11 03:26:18 -395.585308 0.0001 FIRE: 12 03:26:18 -395.585308 0.0001 FIRE: 13 03:26:18 -395.585308 0.0001 FIRE: 14 03:26:18 -395.585308 0.0002 FIRE: 15 03:26:19 -395.585308 0.0002 FIRE: 16 03:26:19 -395.585308 0.0001 FIRE: 17 03:26:19 -395.585308 0.0001 FIRE: 18 03:26:19 -395.585308 0.0001 FIRE: 19 03:26:19 -395.585308 0.0001 Optimization terminated successfully. Current function value: -4.467386 Iterations: 357 Function evaluations: 687 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -4.46738562691 Vacancy Formation Energy (unrelaxed): 1.57075470931 Unrelaxed Cell Volume: 2451.77475573 Relaxed Cell Volume: 2362.05938124 Relaxation Volume: 89.7153744899 Relaxed Cell Vector: [11.864688133099918, -5.93234377274878, 10.275121339849687, -2.6440927353424034e-07, 1.240454855078824e-08, 19.375259766673658] Unrelaxed Cell Vector: [11.807088554, -5.903544277, 10.225238632496474, 0.0, 0.0, 20.307866343] Relaxed Cell: [[ 1.18646881e+01 0.00000000e+00 0.00000000e+00] [-5.93234377e+00 1.02751213e+01 0.00000000e+00] [-2.64409274e-07 1.24045486e-08 1.93752598e+01]] Unrelaxed Cell: [[11.80708855 0. 0. ] [-5.90354428 10.22523863 0. ] [ 0. 0. 20.30786634]] Supercell Size: 6 Unrelaxed Cell: [[14.16850626 0. 0. ] [-7.08425313 12.27028636 0. ] [ 0. 0. 24.36943961]] Unrelaxed Cell Vector: [14.168506264800001, -7.084253132400001, 12.270286358995769, 0.0, 0.0, 24.3694396116] Unrelaxed Cell Energy: -678.566034422 Energy of Unrelaxed Cell With Vacancy: -678.566034422 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:26:36 -675.424525 0.2571 FIRE: 1 03:26:36 -675.428710 0.2235 FIRE: 2 03:26:37 -675.434969 0.1621 FIRE: 3 03:26:37 -675.440429 0.0832 FIRE: 4 03:26:37 -675.443257 0.0590 FIRE: 5 03:26:37 -675.443754 0.0645 FIRE: 6 03:26:37 -675.443965 0.0612 FIRE: 7 03:26:37 -675.444353 0.0547 FIRE: 8 03:26:37 -675.444857 0.0453 FIRE: 9 03:26:37 -675.445398 0.0355 FIRE: 10 03:26:37 -675.445898 0.0286 FIRE: 11 03:26:37 -675.446293 0.0241 FIRE: 12 03:26:37 -675.446551 0.0194 FIRE: 13 03:26:37 -675.446693 0.0227 FIRE: 14 03:26:37 -675.446753 0.0339 FIRE: 15 03:26:37 -675.446766 0.0334 FIRE: 16 03:26:37 -675.446792 0.0324 FIRE: 17 03:26:37 -675.446829 0.0310 FIRE: 18 03:26:37 -675.446875 0.0291 FIRE: 19 03:26:37 -675.446928 0.0268 FIRE: 20 03:26:37 -675.446986 0.0242 FIRE: 21 03:26:37 -675.447045 0.0213 FIRE: 22 03:26:37 -675.447109 0.0178 FIRE: 23 03:26:37 -675.447177 0.0157 FIRE: 24 03:26:37 -675.447244 0.0146 FIRE: 25 03:26:37 -675.447309 0.0134 FIRE: 26 03:26:37 -675.447372 0.0121 FIRE: 27 03:26:37 -675.447438 0.0116 FIRE: 28 03:26:37 -675.447512 0.0110 FIRE: 29 03:26:37 -675.447603 0.0100 FIRE: 30 03:26:37 -675.447710 0.0098 FIRE: 31 03:26:37 -675.447823 0.0075 FIRE: 32 03:26:37 -675.447924 0.0050 FIRE: 33 03:26:37 -675.447998 0.0051 FIRE: 34 03:26:37 -675.448050 0.0076 FIRE: 35 03:26:37 -675.448093 0.0068 FIRE: 36 03:26:37 -675.448125 0.0058 FIRE: 37 03:26:37 -675.448133 0.0053 FIRE: 38 03:26:37 -675.448137 0.0048 FIRE: 39 03:26:37 -675.448144 0.0045 FIRE: 40 03:26:37 -675.448153 0.0043 FIRE: 41 03:26:37 -675.448161 0.0039 FIRE: 42 03:26:37 -675.448168 0.0035 FIRE: 43 03:26:37 -675.448174 0.0031 FIRE: 44 03:26:37 -675.448180 0.0027 FIRE: 45 03:26:37 -675.448187 0.0025 FIRE: 46 03:26:37 -675.448194 0.0021 FIRE: 47 03:26:37 -675.448201 0.0011 FIRE: 48 03:26:37 -675.448203 0.0014 FIRE: 49 03:26:37 -675.448203 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: -8.862624 Iterations: 231 Function evaluations: 471 Current VFE: -8.86262415624 Energy of Supercell: -678.566034422 Unrelaxed Cell Volume: 4236.66677791 Current Relaxed Cell Volume: 4082.11435479 Current Relaxation Volume: 154.552423121 Current Cell: [[ 1.42376397e+01 0.00000000e+00 0.00000000e+00] [-7.11881981e+00 1.23301579e+01 0.00000000e+00] [ 1.13985170e-04 6.32445438e-05 2.32529752e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:26:57 -685.857904 0.2229 FIRE: 1 03:26:57 -685.860988 0.1952 FIRE: 2 03:26:57 -685.865784 0.1455 FIRE: 3 03:26:57 -685.870380 0.0865 FIRE: 4 03:26:57 -685.873454 0.0482 FIRE: 5 03:26:57 -685.874915 0.0608 FIRE: 6 03:26:57 -685.875422 0.0755 FIRE: 7 03:26:57 -685.875571 0.0720 FIRE: 8 03:26:57 -685.875849 0.0653 FIRE: 9 03:26:57 -685.876214 0.0558 FIRE: 10 03:26:57 -685.876619 0.0438 FIRE: 11 03:26:57 -685.877011 0.0332 FIRE: 12 03:26:57 -685.877347 0.0267 FIRE: 13 03:26:57 -685.877600 0.0196 FIRE: 14 03:26:57 -685.877780 0.0130 FIRE: 15 03:26:57 -685.877889 0.0242 FIRE: 16 03:26:57 -685.877958 0.0321 FIRE: 17 03:26:57 -685.878033 0.0351 FIRE: 18 03:26:57 -685.878147 0.0328 FIRE: 19 03:26:57 -685.878302 0.0256 FIRE: 20 03:26:57 -685.878467 0.0151 FIRE: 21 03:26:57 -685.878587 0.0095 FIRE: 22 03:26:57 -685.878616 0.0105 FIRE: 23 03:26:57 -685.878630 0.0097 FIRE: 24 03:26:57 -685.878655 0.0082 FIRE: 25 03:26:57 -685.878686 0.0061 FIRE: 26 03:26:57 -685.878717 0.0037 FIRE: 27 03:26:57 -685.878741 0.0027 FIRE: 28 03:26:57 -685.878756 0.0025 FIRE: 29 03:26:57 -685.878762 0.0041 FIRE: 30 03:26:57 -685.878762 0.0054 FIRE: 31 03:26:57 -685.878763 0.0052 FIRE: 32 03:26:57 -685.878764 0.0050 FIRE: 33 03:26:57 -685.878766 0.0047 FIRE: 34 03:26:57 -685.878768 0.0043 FIRE: 35 03:26:57 -685.878770 0.0037 FIRE: 36 03:26:57 -685.878772 0.0033 FIRE: 37 03:26:57 -685.878775 0.0029 FIRE: 38 03:26:57 -685.878777 0.0025 FIRE: 39 03:26:58 -685.878779 0.0019 FIRE: 40 03:26:58 -685.878781 0.0013 FIRE: 41 03:26:58 -685.878782 0.0014 FIRE: 42 03:26:58 -685.878782 0.0022 FIRE: 43 03:26:58 -685.878783 0.0027 FIRE: 44 03:26:58 -685.878783 0.0030 FIRE: 45 03:26:58 -685.878784 0.0028 FIRE: 46 03:26:58 -685.878786 0.0022 FIRE: 47 03:26:58 -685.878787 0.0012 FIRE: 48 03:26:58 -685.878788 0.0006 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: -8.883553 Iterations: 176 Function evaluations: 385 Current VFE: -8.88355261478 Energy of Supercell: -678.566034422 Unrelaxed Cell Volume: 4236.66677791 Current Relaxed Cell Volume: 4081.88946681 Current Relaxation Volume: 154.777311098 Current Cell: [[ 1.42379010e+01 0.00000000e+00 0.00000000e+00] [-7.11895097e+00 1.23303836e+01 0.00000000e+00] [ 1.15511786e-04 6.37453733e-05 2.32508419e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:27:12 -685.878832 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -8.883553 Iterations: 278 Function evaluations: 521 Step Time Energy fmax FIRE: 0 03:27:33 -685.878832 0.0006 FIRE: 1 03:27:33 -685.878833 0.0005 FIRE: 2 03:27:33 -685.878833 0.0004 FIRE: 3 03:27:33 -685.878833 0.0002 FIRE: 4 03:27:33 -685.878833 0.0003 FIRE: 5 03:27:33 -685.878833 0.0004 FIRE: 6 03:27:33 -685.878833 0.0003 FIRE: 7 03:27:33 -685.878833 0.0002 FIRE: 8 03:27:33 -685.878833 0.0002 FIRE: 9 03:27:33 -685.878833 0.0002 FIRE: 10 03:27:33 -685.878833 0.0002 FIRE: 11 03:27:33 -685.878833 0.0001 FIRE: 12 03:27:33 -685.878833 0.0001 FIRE: 13 03:27:33 -685.878834 0.0001 FIRE: 14 03:27:33 -685.878834 0.0001 FIRE: 15 03:27:34 -685.878834 0.0000 FIRE: 16 03:27:34 -685.878834 0.0001 FIRE: 17 03:27:34 -685.878834 0.0001 FIRE: 18 03:27:34 -685.878834 0.0001 FIRE: 19 03:27:34 -685.878834 0.0001 Optimization terminated successfully. Current function value: -8.883554 Iterations: 309 Function evaluations: 629 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -8.88355382825 Vacancy Formation Energy (unrelaxed): 1.57075470931 Unrelaxed Cell Volume: 4236.66677791 Relaxed Cell Volume: 4081.88946681 Relaxation Volume: 154.777311098 Relaxed Cell Vector: [14.237902433552318, -7.118951185048345, 12.330385196430607, 1.0413656826117066e-06, 2.3052028032066532e-07, 23.250837051618674] Unrelaxed Cell Vector: [14.168506264800001, -7.084253132400001, 12.270286358995769, 0.0, 0.0, 24.3694396116] Relaxed Cell: [[ 1.42379024e+01 0.00000000e+00 0.00000000e+00] [-7.11895119e+00 1.23303852e+01 0.00000000e+00] [ 1.04136568e-06 2.30520280e-07 2.32508371e+01]] Unrelaxed Cell: [[14.16850626 0. 0. ] [-7.08425313 12.27028636 0. ] [ 0. 0. 24.36943961]] Supercell Size: 7 Unrelaxed Cell: [[16.52992398 0. 0. ] [-8.26496199 14.31533409 0. ] [ 0. 0. 28.43101288]] Unrelaxed Cell Vector: [16.5299239756, -8.2649619878, 14.315334085495063, 0.0, 0.0, 28.4310128802] Unrelaxed Cell Energy: -1077.53773059 Energy of Unrelaxed Cell With Vacancy: -1077.53773059 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 03:27:59 -1074.396221 0.2571 FIRE: 1 03:27:59 -1074.400406 0.2235 FIRE: 2 03:27:59 -1074.406666 0.1621 FIRE: 3 03:27:59 -1074.412128 0.0832 FIRE: 4 03:27:59 -1074.414958 0.0588 FIRE: 5 03:27:59 -1074.415462 0.0645 FIRE: 6 03:27:59 -1074.415676 0.0612 FIRE: 7 03:27:59 -1074.416069 0.0547 FIRE: 8 03:27:59 -1074.416580 0.0454 FIRE: 9 03:27:59 -1074.417134 0.0352 FIRE: 10 03:27:59 -1074.417652 0.0286 FIRE: 11 03:27:59 -1074.418072 0.0241 FIRE: 12 03:27:59 -1074.418361 0.0195 FIRE: 13 03:27:59 -1074.418542 0.0228 FIRE: 14 03:27:59 -1074.418647 0.0342 FIRE: 15 03:27:59 -1074.418746 0.0413 FIRE: 16 03:27:59 -1074.418911 0.0425 FIRE: 17 03:28:00 -1074.419168 0.0369 FIRE: 18 03:28:00 -1074.419466 0.0243 FIRE: 19 03:28:00 -1074.419688 0.0156 FIRE: 20 03:28:00 -1074.419756 0.0142 FIRE: 21 03:28:00 -1074.419775 0.0136 FIRE: 22 03:28:00 -1074.419809 0.0123 FIRE: 23 03:28:00 -1074.419853 0.0105 FIRE: 24 03:28:00 -1074.419899 0.0082 FIRE: 25 03:28:00 -1074.419941 0.0057 FIRE: 26 03:28:00 -1074.419973 0.0052 FIRE: 27 03:28:00 -1074.419997 0.0064 FIRE: 28 03:28:00 -1074.420017 0.0081 FIRE: 29 03:28:00 -1074.420039 0.0086 FIRE: 30 03:28:00 -1074.420066 0.0078 FIRE: 31 03:28:00 -1074.420100 0.0054 FIRE: 32 03:28:00 -1074.420136 0.0035 FIRE: 33 03:28:00 -1074.420162 0.0037 FIRE: 34 03:28:00 -1074.420176 0.0070 FIRE: 35 03:28:00 -1074.420191 0.0084 FIRE: 36 03:28:00 -1074.420218 0.0065 FIRE: 37 03:28:00 -1074.420246 0.0042 FIRE: 38 03:28:00 -1074.420261 0.0069 FIRE: 39 03:28:00 -1074.420274 0.0054 FIRE: 40 03:28:00 -1074.420280 0.0023 FIRE: 41 03:28:00 -1074.420282 0.0020 FIRE: 42 03:28:00 -1074.420285 0.0013 FIRE: 43 03:28:00 -1074.420287 0.0011 FIRE: 44 03:28:00 -1074.420289 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: -15.025131 Iterations: 221 Function evaluations: 450 Current VFE: -15.0251310619 Energy of Supercell: -1077.53773059 Unrelaxed Cell Volume: 6727.66992973 Current Relaxed Cell Volume: 6482.32063365 Current Relaxation Volume: 245.34929608 Current Cell: [[ 1.66108568e+01 0.00000000e+00 0.00000000e+00] [-8.30542897e+00 1.43854242e+01 0.00000000e+00] [ 1.15547226e-04 6.17809398e-05 2.71278766e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 03:28:25 -1090.992107 0.2229 FIRE: 1 03:28:25 -1090.995201 0.1952 FIRE: 2 03:28:25 -1091.000020 0.1455 FIRE: 3 03:28:25 -1091.004655 0.0865 FIRE: 4 03:28:25 -1091.007786 0.0480 FIRE: 5 03:28:25 -1091.009315 0.0606 FIRE: 6 03:28:25 -1091.009892 0.0752 FIRE: 7 03:28:25 -1091.010042 0.0717 FIRE: 8 03:28:25 -1091.010321 0.0651 FIRE: 9 03:28:25 -1091.010689 0.0555 FIRE: 10 03:28:25 -1091.011096 0.0435 FIRE: 11 03:28:26 -1091.011491 0.0336 FIRE: 12 03:28:26 -1091.011830 0.0271 FIRE: 13 03:28:26 -1091.012087 0.0200 FIRE: 14 03:28:26 -1091.012274 0.0133 FIRE: 15 03:28:26 -1091.012391 0.0244 FIRE: 16 03:28:26 -1091.012473 0.0323 FIRE: 17 03:28:26 -1091.012565 0.0353 FIRE: 18 03:28:26 -1091.012703 0.0330 FIRE: 19 03:28:26 -1091.012890 0.0257 FIRE: 20 03:28:26 -1091.013093 0.0150 FIRE: 21 03:28:26 -1091.013252 0.0085 FIRE: 22 03:28:26 -1091.013323 0.0109 FIRE: 23 03:28:26 -1091.013338 0.0102 FIRE: 24 03:28:26 -1091.013364 0.0086 FIRE: 25 03:28:26 -1091.013396 0.0065 FIRE: 26 03:28:26 -1091.013429 0.0039 FIRE: 27 03:28:26 -1091.013456 0.0026 FIRE: 28 03:28:26 -1091.013474 0.0022 FIRE: 29 03:28:26 -1091.013483 0.0038 FIRE: 30 03:28:26 -1091.013487 0.0053 FIRE: 31 03:28:26 -1091.013488 0.0052 FIRE: 32 03:28:26 -1091.013489 0.0050 FIRE: 33 03:28:26 -1091.013491 0.0047 FIRE: 34 03:28:26 -1091.013493 0.0042 FIRE: 35 03:28:26 -1091.013496 0.0037 FIRE: 36 03:28:26 -1091.013499 0.0031 FIRE: 37 03:28:26 -1091.013502 0.0025 FIRE: 38 03:28:26 -1091.013505 0.0021 FIRE: 39 03:28:26 -1091.013508 0.0015 FIRE: 40 03:28:26 -1091.013510 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: -15.046563 Iterations: 207 Function evaluations: 421 Current VFE: -15.0465634679 Energy of Supercell: -1077.53773059 Unrelaxed Cell Volume: 6727.66992973 Current Relaxed Cell Volume: 6482.09606554 Current Relaxation Volume: 245.57386419 Current Cell: [[ 1.66110592e+01 0.00000000e+00 0.00000000e+00] [-8.30552913e+00 1.43855992e+01 0.00000000e+00] [ 1.16297218e-04 6.31433916e-05 2.71262762e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 03:28:51 -1091.013539 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -15.046564 Iterations: 253 Function evaluations: 484 Step Time Energy fmax FIRE: 0 03:29:19 -1091.013539 0.0009 FIRE: 1 03:29:19 -1091.013540 0.0009 FIRE: 2 03:29:19 -1091.013542 0.0008 FIRE: 3 03:29:19 -1091.013545 0.0006 FIRE: 4 03:29:19 -1091.013548 0.0005 FIRE: 5 03:29:19 -1091.013551 0.0005 FIRE: 6 03:29:19 -1091.013553 0.0004 FIRE: 7 03:29:19 -1091.013556 0.0004 FIRE: 8 03:29:19 -1091.013558 0.0004 FIRE: 9 03:29:19 -1091.013559 0.0004 FIRE: 10 03:29:19 -1091.013560 0.0005 FIRE: 11 03:29:19 -1091.013560 0.0006 FIRE: 12 03:29:19 -1091.013560 0.0006 FIRE: 13 03:29:19 -1091.013560 0.0005 FIRE: 14 03:29:19 -1091.013560 0.0005 FIRE: 15 03:29:19 -1091.013560 0.0004 FIRE: 16 03:29:19 -1091.013561 0.0004 FIRE: 17 03:29:19 -1091.013561 0.0004 FIRE: 18 03:29:19 -1091.013561 0.0004 FIRE: 19 03:29:19 -1091.013561 0.0003 Optimization terminated successfully. Current function value: -15.046585 Iterations: 349 Function evaluations: 686 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -15.0465853967 Vacancy Formation Energy (unrelaxed): 1.57075470931 Unrelaxed Cell Volume: 6727.66992973 Relaxed Cell Volume: 6482.09606554 Relaxation Volume: 245.57386419 Relaxed Cell Vector: [16.611057732361612, -8.305529042323327, 14.385597271254236, -1.4434132815065342e-06, 2.373988123667321e-06, 27.126276805303508] Unrelaxed Cell Vector: [16.5299239756, -8.2649619878, 14.315334085495063, 0.0, 0.0, 28.4310128802] Relaxed Cell: [[ 1.66110577e+01 0.00000000e+00 0.00000000e+00] [-8.30552904e+00 1.43855973e+01 0.00000000e+00] [-1.44341328e-06 2.37398812e-06 2.71262768e+01]] Unrelaxed Cell: [[16.52992398 0. 0. ] [-8.26496199 14.31533409 0. ] [ 0. 0. 28.43101288]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.570754709308119, 1.5707547093122685, 1.57075470930954] Formation Energy By Size: [-4.467385626906491, -8.883553828251479, -15.046585396732098] Relaxation Volume By Size: [89.71537448991876, 154.7773110980279, 245.5738641896951] [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: [1.57075471 1.57075471] Fitting Results: (array([ 1.57075471e+00, -1.23115263e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-4.46738563 -8.88355383] Fitting Results: (array([ -14.94971894, 1310.29166414]), 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: [ 89.71537449 154.7773111 ] Fitting Results: (array([ 244.14810314, -19304.09108153]), 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: [1.57075471 1.57075471] Fitting Results: (array([1.57075471e+00, 1.59172915e-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: [ -8.88355383 -15.0465854 ] Fitting Results: (array([ -25.52859184, 3595.32821138]), 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: [154.7773111 245.57386419] Fitting Results: (array([ 399.99949779, -52967.99232642]), 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: [1.57075471 1.57075471 1.57075471] Fitting Results: (array([ 1.57075471e+00, -4.11860895e-10]), array([6.62514044e-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: [ -4.46738563 -8.88355383 -15.0465854 ] Fitting Results: (array([ -19.69220198, 1973.55549566]), array([4.34073271]), 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: [ 89.71537449 154.7773111 245.57386419] Fitting Results: (array([ 314.01590493, -29075.50946457]), array([942.118714]), 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: [1.57075471 1.57075471 1.57075471] Fitting Results: (array([ 1.57075471e+00, 1.67321863e-08, -7.30853112e-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: [ -4.46738563 -8.88355383 -15.0465854 ] Fitting Results: (array([-3.66193457e+01, 1.58506112e+04, -5.91580810e+04]), 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: [ 89.71537449 154.7773111 245.57386419] Fitting Results: (array([ 5.63392089e+02, -2.33516806e+05, 8.71536081e+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: [1.57075471 1.57075471 1.57075471] Fitting Results: (array([ 1.57075471e+00, 8.49838668e-09, -1.71330708e-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: [ -4.46738563 -8.88355383 -15.0465854 ] Fitting Results: (array([-3.35760780e+01, 9.18585493e+03, -1.38681710e+05]), 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: [ 89.71537449 154.7773111 245.57386419] Fitting Results: (array([ 5.18557680e+02, -1.35329449e+05, 2.04310403e+06]), 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: [1.57075471 1.57075471 1.57075471] Fitting Results: (array([ 1.57075471e+00, 5.78081620e-09, -5.55209403e-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: [ -4.46738563 -8.88355383 -15.0465854 ] Fitting Results: (array([-3.15944593e+01, 6.98614814e+03, -4.49407991e+05]), 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: [ 89.71537449 154.7773111 245.57386419] Fitting Results: (array([ 4.89363830e+02, -1.02922654e+05, 6.62082461e+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([1.5707547093179686, 1.5707547093048995]) list([1.5707547093121097]) list([1.570754709291197]) list([1.5707547092949572]) list([1.5707547092974057])] Formation Energy Fits By Size: [list([-14.949718939989095, -25.52859184391174]) list([-19.692201975120987]) list([-36.61934569479834]) list([-33.57607798346397]) list([-31.59445933469303])] Relaxation Volume Fits By Size: [list([244.1481031421338, 399.99949779442045]) list([314.01590492525634]) list([563.3920889621397]) list([518.5576797184228]) list([489.36382959045574])] [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" 1.5707547093048995 "source-unit" "eV" "source-std-uncert-value" 2.192884994656625e-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" 2.3614177108 "source-unit" "angstrom" } "host-b" { "source-value" 2.3614177108 "source-unit" "angstrom" } "host-c" { "source-value" 4.0615732686 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5707547093096228 "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" 2.3614177108 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.3614177108 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0615732686 "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" [ "Zn" ] } } { "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" -25.52859184391174 "source-unit" "eV" "source-std-uncert-value" 11.090753850908278 } "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" 2.3614177108 "source-unit" "angstrom" } "host-b" { "source-value" 2.3614177108 "source-unit" "angstrom" } "host-c" { "source-value" 4.0615732686 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.5707547093096228 "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" 2.3614177108 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.3614177108 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0615732686 "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" [ "Zn" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 399.99949779442045 "source-unit" "angstrom^3" "source-std-uncert-value" 163.3925911730396 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { 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