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: Cd hcp Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_000 [3.16744441355, 5.315902884710001] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.83722207 0. 0. ] [-7.91861103 13.71543664 0. ] [ 0. 0. 26.57951442]] Unrelaxed Cell Vector: [15.837222067750002, -7.918611033875001, 13.715436636047016, 0.0, 0.0, 26.579514423550002] Unrelaxed Cell Energy: -282.067047131 Energy of Unrelaxed Cell With Vacancy: -282.067047131 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:53 -280.356959 0.3075 FIRE: 1 22:28:53 -280.364563 0.2859 FIRE: 2 22:28:53 -280.377751 0.2446 FIRE: 3 22:28:53 -280.393108 0.1876 FIRE: 4 22:28:53 -280.406902 0.1215 FIRE: 5 22:28:53 -280.416278 0.0600 FIRE: 6 22:28:53 -280.420265 0.0465 FIRE: 7 22:28:53 -280.419974 0.0773 FIRE: 8 22:28:53 -280.420203 0.0751 FIRE: 9 22:28:53 -280.420638 0.0706 FIRE: 10 22:28:53 -280.421236 0.0641 FIRE: 11 22:28:53 -280.421937 0.0557 FIRE: 12 22:28:53 -280.422673 0.0459 FIRE: 13 22:28:53 -280.423378 0.0351 FIRE: 14 22:28:53 -280.423991 0.0236 FIRE: 15 22:28:53 -280.424513 0.0154 FIRE: 16 22:28:53 -280.424870 0.0148 FIRE: 17 22:28:54 -280.425029 0.0169 FIRE: 18 22:28:54 -280.425027 0.0247 FIRE: 19 22:28:54 -280.425042 0.0243 FIRE: 20 22:28:54 -280.425071 0.0235 FIRE: 21 22:28:54 -280.425112 0.0223 FIRE: 22 22:28:54 -280.425163 0.0208 FIRE: 23 22:28:54 -280.425221 0.0190 FIRE: 24 22:28:54 -280.425283 0.0170 FIRE: 25 22:28:54 -280.425346 0.0147 FIRE: 26 22:28:54 -280.425412 0.0120 FIRE: 27 22:28:54 -280.425478 0.0090 FIRE: 28 22:28:54 -280.425536 0.0058 FIRE: 29 22:28:54 -280.425583 0.0036 FIRE: 30 22:28:54 -280.425614 0.0050 FIRE: 31 22:28:54 -280.425635 0.0066 FIRE: 32 22:28:54 -280.425653 0.0077 FIRE: 33 22:28:54 -280.425679 0.0082 FIRE: 34 22:28:54 -280.425718 0.0074 FIRE: 35 22:28:54 -280.425765 0.0061 FIRE: 36 22:28:54 -280.425803 0.0038 FIRE: 37 22:28:54 -280.425812 0.0037 FIRE: 38 22:28:54 -280.425814 0.0035 FIRE: 39 22:28:54 -280.425816 0.0032 FIRE: 40 22:28:54 -280.425819 0.0027 FIRE: 41 22:28:54 -280.425823 0.0020 FIRE: 42 22:28:54 -280.425826 0.0013 FIRE: 43 22:28:54 -280.425829 0.0012 FIRE: 44 22:28:54 -280.425832 0.0011 FIRE: 45 22:28:54 -280.425833 0.0012 FIRE: 46 22:28:54 -280.425835 0.0015 FIRE: 47 22:28:54 -280.425835 0.0016 FIRE: 48 22:28:54 -280.425836 0.0015 FIRE: 49 22:28:54 -280.425838 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.664590 Iterations: 246 Function evaluations: 475 Current VFE: -0.664590450228 Energy of Supercell: -282.067047131 Unrelaxed Cell Volume: 5773.45369673 Current Relaxed Cell Volume: 5758.670339 Current Relaxation Volume: 14.7833577298 Current Cell: [[ 1.59680307e+01 0.00000000e+00 0.00000000e+00] [-7.98401521e+00 1.38287204e+01 0.00000000e+00] [-4.52055454e-05 1.49361462e-04 2.60788756e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:29:08 -281.603369 0.0910 FIRE: 1 22:29:08 -281.604028 0.0827 FIRE: 2 22:29:08 -281.605139 0.0678 FIRE: 3 22:29:08 -281.606386 0.0502 FIRE: 4 22:29:09 -281.607488 0.0366 FIRE: 5 22:29:09 -281.608319 0.0339 FIRE: 6 22:29:09 -281.608914 0.0364 FIRE: 7 22:29:09 -281.609350 0.0348 FIRE: 8 22:29:09 -281.609674 0.0262 FIRE: 9 22:29:09 -281.609812 0.0322 FIRE: 10 22:29:09 -281.609842 0.0313 FIRE: 11 22:29:09 -281.609900 0.0296 FIRE: 12 22:29:09 -281.609980 0.0271 FIRE: 13 22:29:09 -281.610073 0.0240 FIRE: 14 22:29:09 -281.610170 0.0204 FIRE: 15 22:29:09 -281.610264 0.0165 FIRE: 16 22:29:09 -281.610347 0.0126 FIRE: 17 22:29:09 -281.610421 0.0084 FIRE: 18 22:29:09 -281.610477 0.0058 FIRE: 19 22:29:09 -281.610511 0.0053 FIRE: 20 22:29:09 -281.610523 0.0068 FIRE: 21 22:29:09 -281.610525 0.0068 FIRE: 22 22:29:09 -281.610528 0.0066 FIRE: 23 22:29:09 -281.610533 0.0064 FIRE: 24 22:29:09 -281.610540 0.0061 FIRE: 25 22:29:09 -281.610547 0.0057 FIRE: 26 22:29:09 -281.610555 0.0053 FIRE: 27 22:29:09 -281.610563 0.0048 FIRE: 28 22:29:09 -281.610573 0.0043 FIRE: 29 22:29:09 -281.610582 0.0036 FIRE: 30 22:29:09 -281.610592 0.0029 FIRE: 31 22:29:09 -281.610602 0.0029 FIRE: 32 22:29:09 -281.610611 0.0034 FIRE: 33 22:29:09 -281.610619 0.0037 FIRE: 34 22:29:09 -281.610627 0.0037 FIRE: 35 22:29:09 -281.610637 0.0034 FIRE: 36 22:29:09 -281.610647 0.0028 FIRE: 37 22:29:09 -281.610658 0.0020 FIRE: 38 22:29:09 -281.610666 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.671936 Iterations: 213 Function evaluations: 436 Current VFE: -0.671935633755 Energy of Supercell: -282.067047131 Unrelaxed Cell Volume: 5773.45369673 Current Relaxed Cell Volume: 5758.51165202 Current Relaxation Volume: 14.9420447132 Current Cell: [[ 1.59688110e+01 0.00000000e+00 0.00000000e+00] [-7.98440563e+00 1.38293961e+01 0.00000000e+00] [-4.61589906e-05 1.49256390e-04 2.60756085e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:29:22 -281.610715 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.671936 Iterations: 310 Function evaluations: 591 Step Time Energy fmax FIRE: 0 22:29:38 -281.610715 0.0010 FIRE: 1 22:29:39 -281.610715 0.0009 FIRE: 2 22:29:39 -281.610716 0.0009 FIRE: 3 22:29:39 -281.610716 0.0008 FIRE: 4 22:29:39 -281.610717 0.0007 FIRE: 5 22:29:39 -281.610718 0.0006 FIRE: 6 22:29:39 -281.610718 0.0005 FIRE: 7 22:29:39 -281.610719 0.0004 FIRE: 8 22:29:39 -281.610719 0.0005 FIRE: 9 22:29:39 -281.610719 0.0005 FIRE: 10 22:29:39 -281.610720 0.0004 FIRE: 11 22:29:39 -281.610720 0.0004 FIRE: 12 22:29:39 -281.610720 0.0003 FIRE: 13 22:29:39 -281.610720 0.0002 FIRE: 14 22:29:39 -281.610720 0.0002 FIRE: 15 22:29:39 -281.610720 0.0002 FIRE: 16 22:29:39 -281.610720 0.0001 FIRE: 17 22:29:39 -281.610720 0.0001 FIRE: 18 22:29:39 -281.610720 0.0001 FIRE: 19 22:29:39 -281.610720 0.0001 Optimization terminated successfully. Current function value: -0.671941 Iterations: 437 Function evaluations: 817 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.671941405678 Vacancy Formation Energy (unrelaxed): 0.581819548404 Unrelaxed Cell Volume: 5773.45369673 Relaxed Cell Volume: 5758.51165202 Relaxation Volume: 14.9420447132 Relaxed Cell Vector: [15.96881598961278, -7.984408243128596, 13.829400340220243, 3.801082022146829e-07, -2.052555926458517e-07, 26.075582487959174] Unrelaxed Cell Vector: [15.837222067750002, -7.918611033875001, 13.715436636047016, 0.0, 0.0, 26.579514423550002] Relaxed Cell: [[ 1.59688160e+01 0.00000000e+00 0.00000000e+00] [-7.98440824e+00 1.38294003e+01 0.00000000e+00] [ 3.80108202e-07 -2.05255593e-07 2.60755825e+01]] Unrelaxed Cell: [[15.83722207 0. 0. ] [-7.91861103 13.71543664 0. ] [ 0. 0. 26.57951442]] Supercell Size: 6 Unrelaxed Cell: [[19.00466648 0. 0. ] [-9.50233324 16.45852396 0. ] [ 0. 0. 31.89541731]] Unrelaxed Cell Vector: [19.0046664813, -9.50233324065, 16.458523963256418, 0.0, 0.0, 31.895417308260004] Unrelaxed Cell Energy: -487.411857442 Energy of Unrelaxed Cell With Vacancy: -487.411857442 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:03 -485.701770 0.3075 FIRE: 1 22:30:03 -485.709379 0.2861 FIRE: 2 22:30:03 -485.722618 0.2451 FIRE: 3 22:30:03 -485.738164 0.1887 FIRE: 4 22:30:03 -485.752427 0.1239 FIRE: 5 22:30:03 -485.762734 0.0789 FIRE: 6 22:30:03 -485.768221 0.0662 FIRE: 7 22:30:03 -485.769824 0.0699 FIRE: 8 22:30:03 -485.770081 0.0675 FIRE: 9 22:30:03 -485.770568 0.0628 FIRE: 10 22:30:03 -485.771235 0.0559 FIRE: 11 22:30:03 -485.772016 0.0471 FIRE: 12 22:30:03 -485.772834 0.0375 FIRE: 13 22:30:03 -485.773612 0.0298 FIRE: 14 22:30:03 -485.774283 0.0215 FIRE: 15 22:30:03 -485.774845 0.0163 FIRE: 16 22:30:03 -485.775217 0.0136 FIRE: 17 22:30:03 -485.775371 0.0252 FIRE: 18 22:30:03 -485.775364 0.0335 FIRE: 19 22:30:03 -485.775383 0.0330 FIRE: 20 22:30:03 -485.775420 0.0320 FIRE: 21 22:30:03 -485.775473 0.0306 FIRE: 22 22:30:03 -485.775539 0.0288 FIRE: 23 22:30:03 -485.775615 0.0266 FIRE: 24 22:30:03 -485.775697 0.0241 FIRE: 25 22:30:03 -485.775780 0.0213 FIRE: 26 22:30:04 -485.775870 0.0181 FIRE: 27 22:30:04 -485.775961 0.0143 FIRE: 28 22:30:04 -485.776047 0.0104 FIRE: 29 22:30:04 -485.776121 0.0068 FIRE: 30 22:30:04 -485.776180 0.0061 FIRE: 31 22:30:04 -485.776226 0.0076 FIRE: 32 22:30:04 -485.776270 0.0085 FIRE: 33 22:30:04 -485.776323 0.0094 FIRE: 34 22:30:04 -485.776392 0.0089 FIRE: 35 22:30:04 -485.776473 0.0074 FIRE: 36 22:30:04 -485.776545 0.0047 FIRE: 37 22:30:04 -485.776581 0.0036 FIRE: 38 22:30:04 -485.776565 0.0053 FIRE: 39 22:30:04 -485.776568 0.0051 FIRE: 40 22:30:04 -485.776574 0.0047 FIRE: 41 22:30:04 -485.776581 0.0040 FIRE: 42 22:30:04 -485.776589 0.0033 FIRE: 43 22:30:04 -485.776596 0.0024 FIRE: 44 22:30:04 -485.776602 0.0014 FIRE: 45 22:30:04 -485.776605 0.0016 FIRE: 46 22:30:04 -485.776607 0.0024 FIRE: 47 22:30:04 -485.776609 0.0029 FIRE: 48 22:30:04 -485.776611 0.0030 FIRE: 49 22:30:04 -485.776613 0.0026 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.527381 Iterations: 226 Function evaluations: 462 Current VFE: -1.52738148476 Energy of Supercell: -487.411857442 Unrelaxed Cell Volume: 9976.52798795 Current Relaxed Cell Volume: 9954.70400928 Current Relaxation Volume: 21.8239786634 Current Cell: [[ 1.91642222e+01 0.00000000e+00 0.00000000e+00] [-9.58211089e+00 1.65967033e+01 0.00000000e+00] [ 1.30527406e-04 -5.29266203e-05 3.12979090e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:26 -487.810971 0.0876 FIRE: 1 22:30:26 -487.811634 0.0795 FIRE: 2 22:30:26 -487.812755 0.0650 FIRE: 3 22:30:26 -487.814020 0.0481 FIRE: 4 22:30:26 -487.815153 0.0359 FIRE: 5 22:30:26 -487.816033 0.0344 FIRE: 6 22:30:26 -487.816695 0.0369 FIRE: 7 22:30:26 -487.817205 0.0348 FIRE: 8 22:30:26 -487.817602 0.0252 FIRE: 9 22:30:26 -487.817788 0.0326 FIRE: 10 22:30:26 -487.817816 0.0317 FIRE: 11 22:30:26 -487.817871 0.0300 FIRE: 12 22:30:26 -487.817945 0.0274 FIRE: 13 22:30:27 -487.818032 0.0242 FIRE: 14 22:30:27 -487.818124 0.0206 FIRE: 15 22:30:27 -487.818213 0.0166 FIRE: 16 22:30:27 -487.818294 0.0126 FIRE: 17 22:30:27 -487.818368 0.0083 FIRE: 18 22:30:27 -487.818429 0.0059 FIRE: 19 22:30:27 -487.818474 0.0055 FIRE: 20 22:30:27 -487.818501 0.0065 FIRE: 21 22:30:27 -487.818515 0.0081 FIRE: 22 22:30:27 -487.818527 0.0091 FIRE: 23 22:30:27 -487.818531 0.0089 FIRE: 24 22:30:27 -487.818538 0.0085 FIRE: 25 22:30:27 -487.818548 0.0079 FIRE: 26 22:30:27 -487.818561 0.0072 FIRE: 27 22:30:27 -487.818575 0.0063 FIRE: 28 22:30:27 -487.818589 0.0054 FIRE: 29 22:30:27 -487.818602 0.0046 FIRE: 30 22:30:27 -487.818616 0.0036 FIRE: 31 22:30:27 -487.818629 0.0029 FIRE: 32 22:30:27 -487.818640 0.0024 FIRE: 33 22:30:27 -487.818648 0.0022 FIRE: 34 22:30:27 -487.818653 0.0031 FIRE: 35 22:30:27 -487.818656 0.0043 FIRE: 36 22:30:27 -487.818660 0.0050 FIRE: 37 22:30:27 -487.818666 0.0049 FIRE: 38 22:30:27 -487.818675 0.0040 FIRE: 39 22:30:27 -487.818686 0.0022 FIRE: 40 22:30:27 -487.818693 0.0013 FIRE: 41 22:30:27 -487.818694 0.0017 FIRE: 42 22:30:27 -487.818694 0.0015 FIRE: 43 22:30:27 -487.818695 0.0013 FIRE: 44 22:30:27 -487.818696 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.535138 Iterations: 203 Function evaluations: 414 Current VFE: -1.53513811133 Energy of Supercell: -487.411857442 Unrelaxed Cell Volume: 9976.52798795 Current Relaxed Cell Volume: 9954.59479036 Current Relaxation Volume: 21.9331975828 Current Cell: [[ 1.91648455e+01 0.00000000e+00 0.00000000e+00] [-9.58242272e+00 1.65972430e+01 0.00000000e+00] [ 1.29815679e-04 -5.43831784e-05 3.12955300e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:30:48 -487.818727 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.535138 Iterations: 294 Function evaluations: 554 Step Time Energy fmax FIRE: 0 22:31:17 -487.818727 0.0010 FIRE: 1 22:31:17 -487.818728 0.0009 FIRE: 2 22:31:17 -487.818728 0.0008 FIRE: 3 22:31:17 -487.818729 0.0006 FIRE: 4 22:31:17 -487.818729 0.0004 FIRE: 5 22:31:17 -487.818730 0.0003 FIRE: 6 22:31:17 -487.818730 0.0004 FIRE: 7 22:31:17 -487.818730 0.0004 FIRE: 8 22:31:17 -487.818730 0.0004 FIRE: 9 22:31:17 -487.818730 0.0003 FIRE: 10 22:31:17 -487.818730 0.0003 FIRE: 11 22:31:17 -487.818730 0.0003 FIRE: 12 22:31:17 -487.818730 0.0003 FIRE: 13 22:31:17 -487.818730 0.0003 FIRE: 14 22:31:17 -487.818730 0.0002 FIRE: 15 22:31:17 -487.818730 0.0002 FIRE: 16 22:31:17 -487.818730 0.0002 FIRE: 17 22:31:17 -487.818730 0.0002 FIRE: 18 22:31:17 -487.818730 0.0002 FIRE: 19 22:31:17 -487.818730 0.0002 Optimization terminated successfully. Current function value: -1.535141 Iterations: 330 Function evaluations: 648 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -1.53514103461 Vacancy Formation Energy (unrelaxed): 0.581819548404 Unrelaxed Cell Volume: 9976.52798795 Relaxed Cell Volume: 9954.59479036 Relaxation Volume: 21.9331975828 Relaxed Cell Vector: [19.164843364766945, -9.582422034630376, 16.59724114824802, -3.4175982295392956e-07, 2.014313301015037e-07, 31.295535456065686] Unrelaxed Cell Vector: [19.0046664813, -9.50233324065, 16.458523963256418, 0.0, 0.0, 31.895417308260004] Relaxed Cell: [[ 1.91648434e+01 0.00000000e+00 0.00000000e+00] [-9.58242203e+00 1.65972411e+01 0.00000000e+00] [-3.41759823e-07 2.01431330e-07 3.12955355e+01]] Unrelaxed Cell: [[19.00466648 0. 0. ] [-9.50233324 16.45852396 0. ] [ 0. 0. 31.89541731]] Supercell Size: 7 Unrelaxed Cell: [[ 22.17211089 0. 0. ] [-11.08605545 19.20161129 0. ] [ 0. 0. 37.21132019]] Unrelaxed Cell Vector: [22.17211089485, -11.086055447425, 19.201611290465824, 0.0, 0.0, 37.21132019297001] Unrelaxed Cell Energy: -773.991977327 Energy of Unrelaxed Cell With Vacancy: -773.991977327 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:49 -772.281890 0.3075 FIRE: 1 22:31:50 -772.289499 0.2861 FIRE: 2 22:31:50 -772.302742 0.2451 FIRE: 3 22:31:50 -772.318307 0.1888 FIRE: 4 22:31:50 -772.332639 0.1241 FIRE: 5 22:31:50 -772.343138 0.0831 FIRE: 6 22:31:50 -772.349052 0.0733 FIRE: 7 22:31:50 -772.351393 0.0691 FIRE: 8 22:31:50 -772.351683 0.0666 FIRE: 9 22:31:50 -772.352236 0.0617 FIRE: 10 22:31:50 -772.352997 0.0546 FIRE: 11 22:31:50 -772.353895 0.0456 FIRE: 12 22:31:50 -772.354848 0.0377 FIRE: 13 22:31:50 -772.355772 0.0308 FIRE: 14 22:31:51 -772.356594 0.0245 FIRE: 15 22:31:51 -772.357320 0.0172 FIRE: 16 22:31:51 -772.357863 0.0175 FIRE: 17 22:31:51 -772.358177 0.0297 FIRE: 18 22:31:51 -772.358301 0.0384 FIRE: 19 22:31:51 -772.358322 0.0379 FIRE: 20 22:31:51 -772.358362 0.0369 FIRE: 21 22:31:51 -772.358419 0.0355 FIRE: 22 22:31:51 -772.358492 0.0336 FIRE: 23 22:31:51 -772.358575 0.0313 FIRE: 24 22:31:51 -772.358665 0.0287 FIRE: 25 22:31:51 -772.358759 0.0259 FIRE: 26 22:31:51 -772.358862 0.0225 FIRE: 27 22:31:52 -772.358970 0.0186 FIRE: 28 22:31:52 -772.359076 0.0145 FIRE: 29 22:31:52 -772.359176 0.0105 FIRE: 30 22:31:52 -772.359266 0.0086 FIRE: 31 22:31:52 -772.359348 0.0095 FIRE: 32 22:31:52 -772.359430 0.0097 FIRE: 33 22:31:52 -772.359522 0.0094 FIRE: 34 22:31:52 -772.359626 0.0093 FIRE: 35 22:31:52 -772.359736 0.0077 FIRE: 36 22:31:52 -772.359828 0.0047 FIRE: 37 22:31:52 -772.359877 0.0044 FIRE: 38 22:31:52 -772.359876 0.0063 FIRE: 39 22:31:52 -772.359880 0.0061 FIRE: 40 22:31:52 -772.359888 0.0057 FIRE: 41 22:31:53 -772.359898 0.0050 FIRE: 42 22:31:53 -772.359908 0.0043 FIRE: 43 22:31:53 -772.359918 0.0034 FIRE: 44 22:31:53 -772.359927 0.0024 FIRE: 45 22:31:53 -772.359933 0.0024 FIRE: 46 22:31:53 -772.359939 0.0029 FIRE: 47 22:31:53 -772.359943 0.0033 FIRE: 48 22:31:53 -772.359948 0.0032 FIRE: 49 22:31:53 -772.359954 0.0026 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.729931 Iterations: 212 Function evaluations: 444 Current VFE: -2.72993139946 Energy of Supercell: -773.991977327 Unrelaxed Cell Volume: 15842.3569438 Current Relaxed Cell Volume: 15810.8027343 Current Relaxation Volume: 31.5542094844 Current Cell: [[ 2.23599182e+01 0.00000000e+00 0.00000000e+00] [-1.11799588e+01 1.93642575e+01 0.00000000e+00] [-8.45379458e-07 1.06514219e-04 3.65159717e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:26 -775.593641 0.0867 FIRE: 1 22:32:26 -775.594310 0.0786 FIRE: 2 22:32:26 -775.595443 0.0642 FIRE: 3 22:32:26 -775.596726 0.0475 FIRE: 4 22:32:26 -775.597882 0.0357 FIRE: 5 22:32:26 -775.598791 0.0345 FIRE: 6 22:32:26 -775.599488 0.0371 FIRE: 7 22:32:26 -775.600040 0.0350 FIRE: 8 22:32:26 -775.600484 0.0252 FIRE: 9 22:32:26 -775.600716 0.0328 FIRE: 10 22:32:26 -775.600744 0.0319 FIRE: 11 22:32:26 -775.600798 0.0301 FIRE: 12 22:32:26 -775.600871 0.0276 FIRE: 13 22:32:27 -775.600957 0.0244 FIRE: 14 22:32:27 -775.601048 0.0206 FIRE: 15 22:32:27 -775.601136 0.0166 FIRE: 16 22:32:27 -775.601216 0.0126 FIRE: 17 22:32:27 -775.601291 0.0083 FIRE: 18 22:32:27 -775.601354 0.0059 FIRE: 19 22:32:27 -775.601402 0.0055 FIRE: 20 22:32:27 -775.601436 0.0066 FIRE: 21 22:32:27 -775.601460 0.0081 FIRE: 22 22:32:27 -775.601483 0.0090 FIRE: 23 22:32:27 -775.601513 0.0084 FIRE: 24 22:32:27 -775.601551 0.0059 FIRE: 25 22:32:27 -775.601587 0.0048 FIRE: 26 22:32:27 -775.601610 0.0050 FIRE: 27 22:32:27 -775.601613 0.0048 FIRE: 28 22:32:27 -775.601620 0.0044 FIRE: 29 22:32:27 -775.601629 0.0038 FIRE: 30 22:32:28 -775.601638 0.0031 FIRE: 31 22:32:28 -775.601647 0.0023 FIRE: 32 22:32:28 -775.601655 0.0016 FIRE: 33 22:32:28 -775.601660 0.0019 FIRE: 34 22:32:28 -775.601664 0.0019 FIRE: 35 22:32:28 -775.601667 0.0014 FIRE: 36 22:32:28 -775.601669 0.0009 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.737981 Iterations: 196 Function evaluations: 420 Current VFE: -2.73798063417 Energy of Supercell: -773.991977327 Unrelaxed Cell Volume: 15842.3569438 Current Relaxed Cell Volume: 15810.7173199 Current Relaxation Volume: 31.639623962 Current Cell: [[ 2.23604059e+01 0.00000000e+00 0.00000000e+00] [-1.11802026e+01 1.93646795e+01 0.00000000e+00] [-8.68098984e-07 1.06077820e-04 3.65141822e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:33:00 -775.601690 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.737981 Iterations: 191 Function evaluations: 410 Step Time Energy fmax FIRE: 0 22:33:31 -775.601690 0.0009 FIRE: 1 22:33:31 -775.601691 0.0009 FIRE: 2 22:33:31 -775.601692 0.0007 FIRE: 3 22:33:31 -775.601693 0.0006 FIRE: 4 22:33:31 -775.601695 0.0005 FIRE: 5 22:33:31 -775.601696 0.0004 FIRE: 6 22:33:32 -775.601696 0.0006 FIRE: 7 22:33:32 -775.601697 0.0008 FIRE: 8 22:33:32 -775.601697 0.0008 FIRE: 9 22:33:32 -775.601698 0.0008 FIRE: 10 22:33:32 -775.601699 0.0006 FIRE: 11 22:33:32 -775.601700 0.0003 FIRE: 12 22:33:32 -775.601701 0.0006 FIRE: 13 22:33:32 -775.601701 0.0007 FIRE: 14 22:33:32 -775.601701 0.0006 FIRE: 15 22:33:32 -775.601701 0.0005 FIRE: 16 22:33:32 -775.601701 0.0004 FIRE: 17 22:33:32 -775.601702 0.0003 FIRE: 18 22:33:32 -775.601702 0.0002 FIRE: 19 22:33:32 -775.601702 0.0002 Optimization terminated successfully. Current function value: -2.737993 Iterations: 259 Function evaluations: 561 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -2.73799253609 Vacancy Formation Energy (unrelaxed): 0.581819548406 Unrelaxed Cell Volume: 15842.3569438 Relaxed Cell Volume: 15810.7173199 Relaxation Volume: 31.639623962 Relaxed Cell Vector: [22.360404230689404, -11.18020200781762, 19.364677575585343, -1.6154655183306805e-06, -6.792493392088731e-07, 36.514185209887714] Unrelaxed Cell Vector: [22.17211089485, -11.086055447425, 19.201611290465824, 0.0, 0.0, 37.21132019297001] Relaxed Cell: [[ 2.23604042e+01 0.00000000e+00 0.00000000e+00] [-1.11802020e+01 1.93646776e+01 0.00000000e+00] [-1.61546552e-06 -6.79249339e-07 3.65141852e+01]] Unrelaxed Cell: [[ 22.17211089 0. 0. ] [-11.08605545 19.20161129 0. ] [ 0. 0. 37.21132019]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.5818195484037574, 0.5818195484040416, 0.581819548406429] Formation Energy By Size: [-0.6719414056784103, -1.5351410346076477, -2.7379925360904735] Relaxation Volume By Size: [14.942044713244286, 21.933197582769935, 31.639623962024416] [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: [0.58181955 0.58181955] Fitting Results: (array([ 5.81819548e-01, -8.43191406e-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: [-0.67194141 -1.53514103] Fitting Results: (array([ -2.72085481, 256.11417562]), 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: [14.94204471 21.93319758] Fitting Results: (array([ 31.53642955, -2074.29810414]), 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: [0.58181955 0.58181955] Fitting Results: (array([ 5.81819548e-01, -1.39278591e-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: [-1.53514103 -2.73799254] Fitting Results: (array([ -4.78378722, 701.70757513]), 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: [21.93319758 31.63962396] Fitting Results: (array([ 48.14819166, -5662.43872115]), 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: [0.58181955 0.58181955 0.58181955] Fitting Results: (array([ 5.81819548e-01, -4.64088521e-10]), array([1.42330941e-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: [-0.67194141 -1.53514103 -2.73799254] Fitting Results: (array([ -3.6456624 , 385.45389485]), array([0.16506471]), 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: [14.94204471 21.93319758 31.63962396] Fitting Results: (array([ 38.98344217, -3115.80612578]), array([10.70324955]), 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: [0.58181955 0.58181955 0.58181955] Fitting Results: (array([ 5.81819548e-01, -8.41039791e-09, 3.38752271e-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: [-0.67194141 -1.53514103 -2.73799254] Fitting Results: (array([-6.94653893e+00, 3.09154822e+03, -1.15361176e+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: [14.94204471 21.93319758 31.63962396] Fitting Results: (array([ 6.55637487e+01, -2.49066293e+04, 9.28945813e+04]), 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: [0.58181955 0.58181955 0.58181955] Fitting Results: (array([ 5.81819548e-01, -4.59401088e-09, 7.94122177e-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: [-0.67194141 -1.53514103 -2.73799254] Fitting Results: (array([-6.35308671e+00, 1.79188786e+03, -2.70436175e+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: [14.94204471 21.93319758 31.63962396] Fitting Results: (array([ 6.07849751e+01, -1.44411149e+04, 2.17768716e+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: [0.58181955 0.58181955 0.58181955] Fitting Results: (array([ 5.81819548e-01, -3.33441006e-09, 2.57340967e-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: [-0.67194141 -1.53514103 -2.73799254] Fitting Results: (array([-5.96666130e+00, 1.36293419e+03, -8.76367752e+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: [14.94204471 21.93319758 31.63962396] Fitting Results: (array([ 5.76732846e+01, -1.09869657e+04, 7.05695087e+05]), 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([0.5818195484044321, 0.5818195484104897]) list([0.5818195484071477]) list([0.5818195484168402]) list([0.5818195484150976]) list([0.5818195484139631])] Formation Energy Fits By Size: [list([-2.7208548106093473, -4.7837872157778]) list([-3.6456623986187946]) list([-6.946538930873753]) list([-6.3530867137678415]) list([-5.966661301310161])] Relaxation Volume Fits By Size: [list([31.53642954640406, 48.14819166217377]) list([38.98344216610124]) list([65.56374871902908]) list([60.784975050565365]) list([57.67328461846368])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 0.5818195484104897 "source-unit" "eV" "source-std-uncert-value" 1.1901917105207633e-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" 3.16744441355 "source-unit" "angstrom" } "host-b" { "source-value" 3.16744441355 "source-unit" "angstrom" } "host-c" { "source-value" 5.315902884710001 "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" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1282681885224453 "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" 3.16744441355 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.16744441355 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.315902884710001 "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" [ "Cd" ] } } { "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" -4.7837872157778 "source-unit" "eV" "source-std-uncert-value" 2.1627517151287012 } "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" 3.16744441355 "source-unit" "angstrom" } "host-b" { "source-value" 3.16744441355 "source-unit" "angstrom" } "host-c" { "source-value" 5.315902884710001 "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" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1282681885224453 "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" 3.16744441355 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.16744441355 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.315902884710001 "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" [ "Cd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 48.14819166217377 "source-unit" "angstrom^3" "source-std-uncert-value" 17.415557115090763 } "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" 3.16744441355 "source-unit" "angstrom" } "host-b" { "source-value" 3.16744441355 "source-unit" "angstrom" } "host-c" { "source-value" 5.315902884710001 "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" [ "Cd" ] } } ]