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 Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 [2.966812956347712, 4.824643470164095] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.83406478 0. 0. ] [-7.41703239 12.84667694 0. ] [ 0. 0. 24.12321735]] Unrelaxed Cell Vector: [14.834064781738562, -7.417032390869281, 12.846676942369657, 0.0, 0.0, 24.123217350820475] Unrelaxed Cell Energy: -208.41620662471234 Energy of Unrelaxed Cell With Vacancy: -208.41620662471234 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:24:39 -206.257548* 0.2371 FIRE: 1 15:24:39 -206.289327* 0.2252 FIRE: 2 15:24:39 -206.346263* 0.2023 FIRE: 3 15:24:40 -206.416661* 0.1702 FIRE: 4 15:24:40 -206.486501* 0.1402 FIRE: 5 15:24:40 -206.542736* 0.1114 FIRE: 6 15:24:40 -206.576646* 0.0844 FIRE: 7 15:24:40 -206.587328* 0.0684 FIRE: 8 15:24:40 -206.587918* 0.0680 FIRE: 9 15:24:40 -206.589074* 0.0671 FIRE: 10 15:24:40 -206.590751* 0.0658 FIRE: 11 15:24:40 -206.592883* 0.0641 FIRE: 12 15:24:41 -206.595389* 0.0620 FIRE: 13 15:24:41 -206.598177* 0.0595 FIRE: 14 15:24:41 -206.601150* 0.0569 FIRE: 15 15:24:42 -206.604538* 0.0550 FIRE: 16 15:24:42 -206.608263* 0.0527 FIRE: 17 15:24:42 -206.612200* 0.0501 FIRE: 18 15:24:42 -206.616191* 0.0471 FIRE: 19 15:24:42 -206.620093* 0.0437 FIRE: 20 15:24:42 -206.623840* 0.0398 FIRE: 21 15:24:43 -206.627482* 0.0368 FIRE: 22 15:24:43 -206.631135* 0.0325 FIRE: 23 15:24:43 -206.634802* 0.0261 FIRE: 24 15:24:44 -206.638168* 0.0184 FIRE: 25 15:24:44 -206.640544* 0.0157 FIRE: 26 15:24:44 -206.641332* 0.0174 FIRE: 27 15:24:44 -206.641430* 0.0170 FIRE: 28 15:24:44 -206.641620* 0.0164 FIRE: 29 15:24:44 -206.641887* 0.0156 FIRE: 30 15:24:44 -206.642213* 0.0145 FIRE: 31 15:24:45 -206.642578* 0.0134 FIRE: 32 15:24:45 -206.642962* 0.0122 FIRE: 33 15:24:45 -206.643350* 0.0113 FIRE: 34 15:24:45 -206.643768* 0.0104 FIRE: 35 15:24:45 -206.644209* 0.0093 FIRE: 36 15:24:46 -206.644663* 0.0084 FIRE: 37 15:24:46 -206.645123* 0.0088 FIRE: 38 15:24:46 -206.645576* 0.0090 FIRE: 39 15:24:46 -206.645998* 0.0087 FIRE: 40 15:24:46 -206.646368* 0.0080 FIRE: 41 15:24:46 -206.646700* 0.0084 FIRE: 42 15:24:46 -206.647044* 0.0086 FIRE: 43 15:24:47 -206.647425* 0.0076 FIRE: 44 15:24:47 -206.647779* 0.0057 FIRE: 45 15:24:47 -206.648018* 0.0050 FIRE: 46 15:24:47 -206.648127* 0.0053 FIRE: 47 15:24:47 -206.648148* 0.0050 FIRE: 48 15:24:47 -206.648183* 0.0044 FIRE: 49 15:24:47 -206.648228* 0.0037 FIRE: 50 15:24:48 -206.648273* 0.0032 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: 0.8035340606403452 Energy of Supercell: -208.41620662471234 Unrelaxed Cell Volume: 4597.123849915805 Current Relaxed Cell Volume: 4548.149768157488 Current Relaxation Volume: 48.97408175831697 Current Cell: [[ 1.48178558e+01 0.00000000e+00 0.00000000e+00] [-7.41456049e+00 1.26923719e+01 0.00000000e+00] [-2.59029733e-02 -1.58656249e-02 2.41828011e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:30:35 -206.779008* 0.0437 FIRE: 1 15:30:35 -206.779753* 0.0418 FIRE: 2 15:30:36 -206.781139* 0.0381 FIRE: 3 15:30:36 -206.782983* 0.0331 FIRE: 4 15:30:36 -206.785061* 0.0270 FIRE: 5 15:30:36 -206.787160* 0.0207 FIRE: 6 15:30:36 -206.789131* 0.0181 FIRE: 7 15:30:37 -206.790914* 0.0166 FIRE: 8 15:30:37 -206.792699* 0.0158 FIRE: 9 15:30:37 -206.794537* 0.0162 FIRE: 10 15:30:37 -206.796460* 0.0152 FIRE: 11 15:30:37 -206.798352* 0.0125 FIRE: 12 15:30:38 -206.799844* 0.0107 FIRE: 13 15:30:38 -206.800459* 0.0103 FIRE: 14 15:30:38 -206.800486* 0.0101 FIRE: 15 15:30:38 -206.800537* 0.0098 FIRE: 16 15:30:38 -206.800608* 0.0092 FIRE: 17 15:30:38 -206.800692* 0.0086 FIRE: 18 15:30:38 -206.800782* 0.0078 FIRE: 19 15:30:39 -206.800873* 0.0070 FIRE: 20 15:30:39 -206.800960* 0.0062 FIRE: 21 15:30:39 -206.801049* 0.0054 FIRE: 22 15:30:39 -206.801140* 0.0051 FIRE: 23 15:30:39 -206.801231* 0.0047 FIRE: 24 15:30:39 -206.801321* 0.0041 FIRE: 25 15:30:39 -206.801404* 0.0040 FIRE: 26 15:30:39 -206.801469* 0.0041 FIRE: 27 15:30:39 -206.801508* 0.0038 FIRE: 28 15:30:39 -206.801530* 0.0032 FIRE: 29 15:30:40 -206.801553* 0.0026 FIRE: 30 15:30:40 -206.801578* 0.0021 FIRE: 31 15:30:40 -206.801593* 0.0024 FIRE: 32 15:30:40 -206.801598* 0.0023 FIRE: 33 15:30:40 -206.801607* 0.0021 FIRE: 34 15:30:40 -206.801619* 0.0020 FIRE: 35 15:30:41 -206.801632* 0.0018 FIRE: 36 15:30:41 -206.801646* 0.0016 FIRE: 37 15:30:41 -206.801660* 0.0014 FIRE: 38 15:30:41 -206.801672* 0.0013 FIRE: 39 15:30:41 -206.801684* 0.0012 FIRE: 40 15:30:41 -206.801695* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.771832 Iterations: 480 Function evaluations: 855 Current VFE: 0.7718316439337798 Energy of Supercell: -208.41620662471234 Unrelaxed Cell Volume: 4597.123849915805 Current Relaxed Cell Volume: 4546.759213481856 Current Relaxation Volume: 50.36463643394927 Current Cell: [[ 1.48547162e+01 0.00000000e+00 0.00000000e+00] [-7.43260669e+00 1.26524402e+01 0.00000000e+00] [-2.66109179e-02 -7.37923256e-03 2.41915281e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:32:40 -206.810710* 0.0132 FIRE: 1 15:32:40 -206.810800* 0.0128 FIRE: 2 15:32:40 -206.810973* 0.0120 FIRE: 3 15:32:40 -206.811216* 0.0109 FIRE: 4 15:32:40 -206.811513* 0.0096 FIRE: 5 15:32:40 -206.811849* 0.0083 FIRE: 6 15:32:40 -206.812208* 0.0076 FIRE: 7 15:32:40 -206.812578* 0.0070 FIRE: 8 15:32:40 -206.812989* 0.0072 FIRE: 9 15:32:40 -206.813435* 0.0072 FIRE: 10 15:32:41 -206.813897* 0.0065 FIRE: 11 15:32:41 -206.814340* 0.0060 FIRE: 12 15:32:41 -206.814710* 0.0054 FIRE: 13 15:32:41 -206.814949* 0.0043 FIRE: 14 15:32:41 -206.815033* 0.0040 FIRE: 15 15:32:41 -206.815037* 0.0039 FIRE: 16 15:32:41 -206.815047* 0.0037 FIRE: 17 15:32:41 -206.815059* 0.0034 FIRE: 18 15:32:41 -206.815074* 0.0031 FIRE: 19 15:32:41 -206.815090* 0.0028 FIRE: 20 15:32:42 -206.815106* 0.0025 FIRE: 21 15:32:42 -206.815122* 0.0025 FIRE: 22 15:32:42 -206.815139* 0.0025 FIRE: 23 15:32:42 -206.815157* 0.0025 FIRE: 24 15:32:42 -206.815176* 0.0023 FIRE: 25 15:32:42 -206.815195* 0.0020 FIRE: 26 15:32:42 -206.815211* 0.0014 FIRE: 27 15:32:43 -206.815223* 0.0014 FIRE: 28 15:32:43 -206.815230* 0.0013 FIRE: 29 15:32:43 -206.815236* 0.0013 FIRE: 30 15:32:43 -206.815242* 0.0013 FIRE: 31 15:32:43 -206.815248* 0.0014 FIRE: 32 15:32:43 -206.815254* 0.0015 FIRE: 33 15:32:43 -206.815261* 0.0012 FIRE: 34 15:32:44 -206.815266* 0.0009 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.764701 Iterations: 487 Function evaluations: 850 Current VFE: 0.7647005679748418 Energy of Supercell: -208.41620662471234 Unrelaxed Cell Volume: 4597.123849915805 Current Relaxed Cell Volume: 4547.650359616225 Current Relaxation Volume: 49.47349029958059 Current Cell: [[ 1.48782935e+01 0.00000000e+00 0.00000000e+00] [-7.44266325e+00 1.26331966e+01 0.00000000e+00] [-2.62326962e-02 -2.18643461e-03 2.41947251e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:34:32 -206.817841* 0.0070 FIRE: 1 15:34:32 -206.817870* 0.0067 FIRE: 2 15:34:32 -206.817926* 0.0062 FIRE: 3 15:34:32 -206.818004* 0.0057 FIRE: 4 15:34:32 -206.818097* 0.0051 FIRE: 5 15:34:32 -206.818202* 0.0045 FIRE: 6 15:34:32 -206.818313* 0.0043 FIRE: 7 15:34:32 -206.818426* 0.0041 FIRE: 8 15:34:32 -206.818553* 0.0039 FIRE: 9 15:34:32 -206.818693* 0.0038 FIRE: 10 15:34:32 -206.818839* 0.0035 FIRE: 11 15:34:32 -206.818981* 0.0033 FIRE: 12 15:34:32 -206.819098* 0.0028 FIRE: 13 15:34:32 -206.819172* 0.0021 FIRE: 14 15:34:32 -206.819196* 0.0023 FIRE: 15 15:34:32 -206.819198* 0.0023 FIRE: 16 15:34:32 -206.819201* 0.0021 FIRE: 17 15:34:33 -206.819204* 0.0020 FIRE: 18 15:34:33 -206.819209* 0.0017 FIRE: 19 15:34:33 -206.819213* 0.0015 FIRE: 20 15:34:33 -206.819217* 0.0013 FIRE: 21 15:34:33 -206.819221* 0.0013 FIRE: 22 15:34:33 -206.819226* 0.0013 FIRE: 23 15:34:33 -206.819231* 0.0013 FIRE: 24 15:34:33 -206.819236* 0.0012 FIRE: 25 15:34:33 -206.819241* 0.0010 FIRE: 26 15:34:33 -206.819245* 0.0007 Relaxation Completed. Steps: 26 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.762543 Iterations: 597 Function evaluations: 1027 Current VFE: 0.7625433328677502 Energy of Supercell: -208.41620662471234 Unrelaxed Cell Volume: 4597.123849915805 Current Relaxed Cell Volume: 4548.272397633839 Current Relaxation Volume: 48.851452281965976 Current Cell: [[ 1.48913245e+01 0.00000000e+00 0.00000000e+00] [-7.44764011e+00 1.26230026e+01 0.00000000e+00] [-2.60088797e-02 1.92040178e-03 2.41963839e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:36:21 -206.819998* 0.0038 FIRE: 1 15:36:21 -206.820007* 0.0037 FIRE: 2 15:36:21 -206.820025* 0.0035 FIRE: 3 15:36:21 -206.820049* 0.0034 FIRE: 4 15:36:21 -206.820078* 0.0031 FIRE: 5 15:36:21 -206.820112* 0.0029 FIRE: 6 15:36:21 -206.820148* 0.0027 FIRE: 7 15:36:21 -206.820186* 0.0026 FIRE: 8 15:36:21 -206.820228* 0.0025 FIRE: 9 15:36:21 -206.820276* 0.0025 FIRE: 10 15:36:21 -206.820326* 0.0023 FIRE: 11 15:36:21 -206.820376* 0.0021 FIRE: 12 15:36:21 -206.820421* 0.0018 FIRE: 13 15:36:21 -206.820455* 0.0015 FIRE: 14 15:36:22 -206.820475* 0.0014 FIRE: 15 15:36:22 -206.820480* 0.0013 FIRE: 16 15:36:22 -206.820481* 0.0013 FIRE: 17 15:36:22 -206.820482* 0.0012 FIRE: 18 15:36:22 -206.820484* 0.0011 FIRE: 19 15:36:22 -206.820486* 0.0011 FIRE: 20 15:36:22 -206.820488* 0.0010 Relaxation Completed. Steps: 20 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.761722 Iterations: 291 Function evaluations: 558 Current VFE: 0.761721504366335 Energy of Supercell: -208.41620662471234 Unrelaxed Cell Volume: 4597.123849915805 Current Relaxed Cell Volume: 4548.702724941397 Current Relaxation Volume: 48.421124974408485 Current Cell: [[ 1.49000728e+01 0.00000000e+00 0.00000000e+00] [-7.45087675e+00 1.26162156e+01 0.00000000e+00] [-2.57554584e-02 1.98420609e-03 2.41974756e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:37:30 -206.820820* 0.0023 FIRE: 1 15:37:30 -206.820823* 0.0023 FIRE: 2 15:37:30 -206.820829* 0.0022 FIRE: 3 15:37:31 -206.820837* 0.0021 FIRE: 4 15:37:31 -206.820846* 0.0021 FIRE: 5 15:37:31 -206.820856* 0.0020 FIRE: 6 15:37:31 -206.820868* 0.0019 FIRE: 7 15:37:31 -206.820879* 0.0018 FIRE: 8 15:37:31 -206.820892* 0.0018 FIRE: 9 15:37:31 -206.820907* 0.0018 FIRE: 10 15:37:32 -206.820924* 0.0017 FIRE: 11 15:37:32 -206.820941* 0.0014 FIRE: 12 15:37:32 -206.820959* 0.0012 FIRE: 13 15:37:32 -206.820973* 0.0011 FIRE: 14 15:37:32 -206.820985* 0.0009 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.761482 Iterations: 440 Function evaluations: 782 Current VFE: 0.7614823010360112 Energy of Supercell: -208.41620662471234 Unrelaxed Cell Volume: 4597.123849915805 Current Relaxed Cell Volume: 4548.915170116987 Current Relaxation Volume: 48.208679798818594 Current Cell: [[ 1.49041518e+01 0.00000000e+00 0.00000000e+00] [-7.45234024e+00 1.26130632e+01 0.00000000e+00] [-2.57748731e-02 4.98430629e-03 2.41980295e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:38:56 -206.821059* 0.0017 FIRE: 1 15:38:56 -206.821061* 0.0017 FIRE: 2 15:38:56 -206.821064* 0.0016 FIRE: 3 15:38:56 -206.821067* 0.0016 FIRE: 4 15:38:56 -206.821071* 0.0015 FIRE: 5 15:38:56 -206.821076* 0.0014 FIRE: 6 15:38:56 -206.821081* 0.0014 FIRE: 7 15:38:56 -206.821086* 0.0014 FIRE: 8 15:38:56 -206.821091* 0.0014 FIRE: 9 15:38:57 -206.821098* 0.0015 FIRE: 10 15:38:57 -206.821105* 0.0014 FIRE: 11 15:38:57 -206.821114* 0.0011 FIRE: 12 15:38:57 -206.821122* 0.0009 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.761405 Iterations: 374 Function evaluations: 677 Current VFE: 0.7614045555320104 Energy of Supercell: -208.41620662471234 Unrelaxed Cell Volume: 4597.123849915805 Current Relaxed Cell Volume: 4549.014450991853 Current Relaxation Volume: 48.10939892395254 Current Cell: [[ 1.49060619e+01 0.00000000e+00 0.00000000e+00] [-7.45298600e+00 1.26116203e+01 0.00000000e+00] [-2.57317040e-02 5.55560815e-03 2.41982250e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:39:56 -206.821137* 0.0012 FIRE: 1 15:39:56 -206.821138* 0.0012 FIRE: 2 15:39:57 -206.821139* 0.0012 FIRE: 3 15:39:57 -206.821141* 0.0012 FIRE: 4 15:39:57 -206.821143* 0.0012 FIRE: 5 15:39:57 -206.821145* 0.0012 FIRE: 6 15:39:57 -206.821148* 0.0011 FIRE: 7 15:39:57 -206.821151* 0.0011 FIRE: 8 15:39:57 -206.821155* 0.0011 FIRE: 9 15:39:57 -206.821159* 0.0010 FIRE: 10 15:39:57 -206.821164* 0.0010 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.761374 Iterations: 223 Function evaluations: 449 Current VFE: 0.7613743588881903 Energy of Supercell: -208.41620662471234 Unrelaxed Cell Volume: 4597.123849915805 Current Relaxed Cell Volume: 4549.065814753432 Current Relaxation Volume: 48.05803516237302 Current Cell: [[ 1.49069745e+01 0.00000000e+00 0.00000000e+00] [-7.45331020e+00 1.26109369e+01 0.00000000e+00] [-2.57121063e-02 5.74393124e-03 2.41983280e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:40:38 -206.821167* 0.0011 FIRE: 1 15:40:38 -206.821168* 0.0011 FIRE: 2 15:40:38 -206.821169* 0.0011 FIRE: 3 15:40:38 -206.821170* 0.0011 FIRE: 4 15:40:38 -206.821171* 0.0011 FIRE: 5 15:40:38 -206.821173* 0.0011 FIRE: 6 15:40:38 -206.821175* 0.0010 FIRE: 7 15:40:38 -206.821178* 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.761364 Iterations: 238 Function evaluations: 464 Current VFE: 0.7613636161865998 Energy of Supercell: -208.41620662471234 Unrelaxed Cell Volume: 4597.123849915805 Current Relaxed Cell Volume: 4549.081541420368 Current Relaxation Volume: 48.04230849543728 Current Cell: [[ 1.49073214e+01 0.00000000e+00 0.00000000e+00] [-7.45344224e+00 1.26106657e+01 0.00000000e+00] [-2.57063565e-02 5.80994857e-03 2.41983689e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:41:18 -206.821178* 0.0011 FIRE: 1 15:41:18 -206.821179* 0.0011 FIRE: 2 15:41:19 -206.821179* 0.0011 FIRE: 3 15:41:19 -206.821180* 0.0010 FIRE: 4 15:41:19 -206.821182* 0.0010 FIRE: 5 15:41:19 -206.821183* 0.0010 FIRE: 6 15:41:19 -206.821185* 0.0010 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.761356 Iterations: 223 Function evaluations: 447 Current VFE: 0.7613564703666214 Energy of Supercell: -208.41620662471234 Unrelaxed Cell Volume: 4597.123849915805 Current Relaxed Cell Volume: 4549.094045195343 Current Relaxation Volume: 48.02980472046238 Current Cell: [[ 1.49075680e+01 0.00000000e+00 0.00000000e+00] [-7.45353402e+00 1.26104763e+01 0.00000000e+00] [-2.56999319e-02 5.84727487e-03 2.41983986e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:41:55 -206.821185* 0.0010 FIRE: 1 15:41:55 -206.821186* 0.0010 FIRE: 2 15:41:55 -206.821186* 0.0010 FIRE: 3 15:41:55 -206.821187* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.761355 Iterations: 203 Function evaluations: 419 Current VFE: 0.7613545624855647 Energy of Supercell: -208.41620662471234 Unrelaxed Cell Volume: 4597.123849915805 Current Relaxed Cell Volume: 4549.097198845821 Current Relaxation Volume: 48.02665106998393 Current Cell: [[ 1.49076356e+01 0.00000000e+00 0.00000000e+00] [-7.45355986e+00 1.26104235e+01 0.00000000e+00] [-2.56970472e-02 5.85438539e-03 2.41984068e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:42:29 -206.821187* 0.0010 FIRE: 1 15:42:29 -206.821188* 0.0010 FIRE: 2 15:42:29 -206.821188* 0.0010 FIRE: 3 15:42:29 -206.821189* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.761353 Iterations: 220 Function evaluations: 438 Current VFE: 0.7613527076429989 Energy of Supercell: -208.41620662471234 Unrelaxed Cell Volume: 4597.123849915805 Current Relaxed Cell Volume: 4549.100522904431 Current Relaxation Volume: 48.02332701137402 Current Cell: [[ 1.49077015e+01 0.00000000e+00 0.00000000e+00] [-7.45358600e+00 1.26103727e+01 0.00000000e+00] [-2.56952227e-02 5.87069668e-03 2.41984152e+01]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:42:59 -206.821189* 0.0010 FIRE: 1 15:42:59 -206.821189* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.761352 Iterations: 210 Function evaluations: 426 Current VFE: 0.7613524039208528 Energy of Supercell: -208.41620662471234 Unrelaxed Cell Volume: 4597.123849915805 Current Relaxed Cell Volume: 4549.101079576008 Current Relaxation Volume: 48.02277033979772 Current Cell: [[ 1.49077125e+01 0.00000000e+00 0.00000000e+00] [-7.45358977e+00 1.26103638e+01 0.00000000e+00] [-2.56978434e-02 5.86757922e-03 2.41984173e+01]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:43:28 -206.821189* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.761352 Iterations: 229 Function evaluations: 435 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:43:55 -206.821189* 0.0010 FIRE: 1 15:43:55 -206.821190* 0.0010 FIRE: 2 15:43:55 -206.821190* 0.0010 FIRE: 3 15:43:55 -206.821191* 0.0010 FIRE: 4 15:43:55 -206.821192* 0.0010 FIRE: 5 15:43:56 -206.821194* 0.0009 FIRE: 6 15:43:56 -206.821195* 0.0009 FIRE: 7 15:43:56 -206.821197* 0.0009 FIRE: 8 15:43:56 -206.821199* 0.0009 FIRE: 9 15:43:56 -206.821202* 0.0008 FIRE: 10 15:43:56 -206.821204* 0.0008 FIRE: 11 15:43:56 -206.821207* 0.0007 FIRE: 12 15:43:56 -206.821210* 0.0006 FIRE: 13 15:43:56 -206.821214* 0.0006 FIRE: 14 15:43:56 -206.821216* 0.0005 FIRE: 15 15:43:56 -206.821219* 0.0003 FIRE: 16 15:43:56 -206.821220* 0.0003 FIRE: 17 15:43:56 -206.821221* 0.0002 FIRE: 18 15:43:56 -206.821222* 0.0002 FIRE: 19 15:43:56 -206.821222* 0.0002 FIRE: 20 15:43:56 -206.821222* 0.0002 Optimization terminated successfully. Current function value: 0.761299 Iterations: 388 Function evaluations: 747 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.761299294794128 Vacancy Formation Energy (unrelaxed): 1.324994193145045 Unrelaxed Cell Volume: 4597.123849915805 Relaxed Cell Volume: 4549.101079576008 Relaxation Volume: 48.02277033979772 Relaxed Cell Vector: [14.909912188944835, -7.454523412476038, 12.608663060061273, -0.025640168426139084, 0.005822507336493005, 24.198679521283648] Unrelaxed Cell Vector: [14.834064781738562, -7.417032390869281, 12.846676942369657, 0.0, 0.0, 24.123217350820475] Relaxed Cell: [[ 1.49099122e+01 0.00000000e+00 0.00000000e+00] [-7.45452341e+00 1.26086631e+01 0.00000000e+00] [-2.56401684e-02 5.82250734e-03 2.41986795e+01]] Unrelaxed Cell: [[14.83406478 0. 0. ] [-7.41703239 12.84667694 0. ] [ 0. 0. 24.12321735]] Supercell Size: 6 Unrelaxed Cell: [[17.80087774 0. 0. ] [-8.90043887 15.41601233 0. ] [ 0. 0. 28.94786082]] Unrelaxed Cell Vector: [17.80087773808627, -8.900438869043136, 15.41601233084359, 0.0, 0.0, 28.947860820984573] Unrelaxed Cell Energy: -347.1781064347754 Energy of Unrelaxed Cell With Vacancy: -347.1781064347754 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:44:44 -345.019448* 0.2371 FIRE: 1 15:44:44 -345.064742* 0.2252 FIRE: 2 15:44:44 -345.145866* 0.2023 FIRE: 3 15:44:44 -345.246128* 0.1702 FIRE: 4 15:44:44 -345.345544* 0.1402 FIRE: 5 15:44:44 -345.425603* 0.1115 FIRE: 6 15:44:44 -345.474122* 0.0845 FIRE: 7 15:44:44 -345.490281* 0.0685 FIRE: 8 15:44:44 -345.491203* 0.0681 FIRE: 9 15:44:44 -345.493013* 0.0672 FIRE: 10 15:44:44 -345.495644* 0.0659 FIRE: 11 15:44:44 -345.499000* 0.0642 FIRE: 12 15:44:44 -345.502964* 0.0621 FIRE: 13 15:44:44 -345.507403* 0.0597 FIRE: 14 15:44:45 -345.512176* 0.0577 FIRE: 15 15:44:45 -345.517677* 0.0559 FIRE: 16 15:44:45 -345.523825* 0.0538 FIRE: 17 15:44:45 -345.530479* 0.0514 FIRE: 18 15:44:45 -345.537462* 0.0488 FIRE: 19 15:44:45 -345.544622* 0.0458 FIRE: 20 15:44:45 -345.551919* 0.0423 FIRE: 21 15:44:45 -345.559463* 0.0381 FIRE: 22 15:44:45 -345.567426* 0.0334 FIRE: 23 15:44:45 -345.575767* 0.0273 FIRE: 24 15:44:45 -345.583854* 0.0197 FIRE: 25 15:44:45 -345.590297* 0.0169 FIRE: 26 15:44:45 -345.593615* 0.0172 FIRE: 27 15:44:45 -345.593920* 0.0228 FIRE: 28 15:44:45 -345.594162* 0.0220 FIRE: 29 15:44:45 -345.594613* 0.0206 FIRE: 30 15:44:45 -345.595218* 0.0186 FIRE: 31 15:44:46 -345.595904* 0.0162 FIRE: 32 15:44:46 -345.596599* 0.0136 FIRE: 33 15:44:46 -345.597243* 0.0112 FIRE: 34 15:44:46 -345.597806* 0.0096 FIRE: 35 15:44:46 -345.598338* 0.0094 FIRE: 36 15:44:46 -345.598859* 0.0089 FIRE: 37 15:44:46 -345.599418* 0.0093 FIRE: 38 15:44:46 -345.600061* 0.0087 FIRE: 39 15:44:46 -345.600774* 0.0088 FIRE: 40 15:44:46 -345.601457* 0.0082 FIRE: 41 15:44:46 -345.601988* 0.0072 FIRE: 42 15:44:46 -345.602403* 0.0085 FIRE: 43 15:44:46 -345.602910* 0.0084 FIRE: 44 15:44:46 -345.603596* 0.0069 FIRE: 45 15:44:46 -345.604233* 0.0052 FIRE: 46 15:44:46 -345.604614* 0.0062 FIRE: 47 15:44:46 -345.604897* 0.0050 FIRE: 48 15:44:46 -345.605035* 0.0046 FIRE: 49 15:44:47 -345.605077* 0.0043 FIRE: 50 15:44:47 -345.605146* 0.0040 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: 0.6163566831313574 Energy of Supercell: -347.1781064347754 Unrelaxed Cell Volume: 7943.830012654504 Current Relaxed Cell Volume: 7886.914110649754 Current Relaxation Volume: 56.91590200475002 Current Cell: [[ 1.77962408e+01 0.00000000e+00 0.00000000e+00] [-8.90937569e+00 1.52595754e+01 0.00000000e+00] [-2.11040990e-02 -1.20919047e-02 2.90426599e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:46:42 -345.758097* 0.0408 FIRE: 1 15:46:42 -345.758960* 0.0390 FIRE: 2 15:46:42 -345.760582* 0.0356 FIRE: 3 15:46:43 -345.762776* 0.0308 FIRE: 4 15:46:43 -345.765312* 0.0252 FIRE: 5 15:46:43 -345.767966* 0.0194 FIRE: 6 15:46:43 -345.770568* 0.0159 FIRE: 7 15:46:43 -345.773029* 0.0146 FIRE: 8 15:46:43 -345.775579* 0.0138 FIRE: 9 15:46:43 -345.778231* 0.0139 FIRE: 10 15:46:43 -345.780975* 0.0132 FIRE: 11 15:46:43 -345.783652* 0.0113 FIRE: 12 15:46:43 -345.785851* 0.0090 FIRE: 13 15:46:44 -345.787031* 0.0087 FIRE: 14 15:46:44 -345.787045* 0.0082 FIRE: 15 15:46:44 -345.787100* 0.0079 FIRE: 16 15:46:44 -345.787202* 0.0073 FIRE: 17 15:46:44 -345.787333* 0.0066 FIRE: 18 15:46:44 -345.787475* 0.0059 FIRE: 19 15:46:44 -345.787609* 0.0052 FIRE: 20 15:46:44 -345.787722* 0.0047 FIRE: 21 15:46:44 -345.787812* 0.0044 FIRE: 22 15:46:44 -345.787891* 0.0046 FIRE: 23 15:46:44 -345.787968* 0.0047 FIRE: 24 15:46:44 -345.788055* 0.0044 FIRE: 25 15:46:44 -345.788153* 0.0033 FIRE: 26 15:46:44 -345.788241* 0.0025 FIRE: 27 15:46:44 -345.788282* 0.0020 FIRE: 28 15:46:45 -345.788284* 0.0019 FIRE: 29 15:46:45 -345.788288* 0.0019 FIRE: 30 15:46:45 -345.788293* 0.0018 FIRE: 31 15:46:45 -345.788300* 0.0017 FIRE: 32 15:46:45 -345.788308* 0.0016 FIRE: 33 15:46:45 -345.788316* 0.0014 FIRE: 34 15:46:45 -345.788324* 0.0013 FIRE: 35 15:46:45 -345.788334* 0.0012 FIRE: 36 15:46:45 -345.788344* 0.0013 FIRE: 37 15:46:45 -345.788355* 0.0012 FIRE: 38 15:46:45 -345.788367* 0.0012 FIRE: 39 15:46:45 -345.788380* 0.0011 FIRE: 40 15:46:45 -345.788394* 0.0010 FIRE: 41 15:46:45 -345.788409* 0.0011 FIRE: 42 15:46:45 -345.788425* 0.0011 FIRE: 43 15:46:45 -345.788444* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.574206 Iterations: 664 Function evaluations: 1136 Current VFE: 0.5742057129793352 Energy of Supercell: -347.1781064347754 Unrelaxed Cell Volume: 7943.830012654504 Current Relaxed Cell Volume: 7885.6077448893775 Current Relaxation Volume: 58.22226776512616 Current Cell: [[ 1.78360834e+01 0.00000000e+00 0.00000000e+00] [-8.93029972e+00 1.52177281e+01 0.00000000e+00] [-2.14491330e-02 -4.07518911e-03 2.90526569e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:48:37 -345.800248* 0.0113 FIRE: 1 15:48:37 -345.800358* 0.0110 FIRE: 2 15:48:37 -345.800571* 0.0103 FIRE: 3 15:48:37 -345.800872* 0.0095 FIRE: 4 15:48:37 -345.801245* 0.0085 FIRE: 5 15:48:37 -345.801670* 0.0075 FIRE: 6 15:48:37 -345.802131* 0.0066 FIRE: 7 15:48:37 -345.802611* 0.0062 FIRE: 8 15:48:37 -345.803152* 0.0065 FIRE: 9 15:48:37 -345.803743* 0.0065 FIRE: 10 15:48:38 -345.804362* 0.0059 FIRE: 11 15:48:38 -345.804965* 0.0055 FIRE: 12 15:48:38 -345.805481* 0.0048 FIRE: 13 15:48:38 -345.805831* 0.0039 FIRE: 14 15:48:38 -345.805967* 0.0035 FIRE: 15 15:48:38 -345.805972* 0.0034 FIRE: 16 15:48:38 -345.805981* 0.0032 FIRE: 17 15:48:38 -345.805994* 0.0030 FIRE: 18 15:48:38 -345.806010* 0.0027 FIRE: 19 15:48:38 -345.806027* 0.0024 FIRE: 20 15:48:38 -345.806044* 0.0022 FIRE: 21 15:48:38 -345.806062* 0.0020 FIRE: 22 15:48:38 -345.806082* 0.0020 FIRE: 23 15:48:38 -345.806105* 0.0020 FIRE: 24 15:48:38 -345.806129* 0.0019 FIRE: 25 15:48:38 -345.806155* 0.0016 FIRE: 26 15:48:38 -345.806179* 0.0012 FIRE: 27 15:48:39 -345.806201* 0.0010 FIRE: 28 15:48:39 -345.806218* 0.0011 FIRE: 29 15:48:39 -345.806235* 0.0011 FIRE: 30 15:48:39 -345.806251* 0.0011 FIRE: 31 15:48:39 -345.806266* 0.0010 FIRE: 32 15:48:39 -345.806283* 0.0011 FIRE: 33 15:48:39 -345.806299* 0.0009 Relaxation Completed. Steps: 33 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.565114 Iterations: 651 Function evaluations: 1100 Current VFE: 0.5651142482369664 Energy of Supercell: -347.1781064347754 Unrelaxed Cell Volume: 7943.830012654504 Current Relaxed Cell Volume: 7886.880018901724 Current Relaxation Volume: 56.94999375277985 Current Cell: [[ 1.78597879e+01 0.00000000e+00 0.00000000e+00] [-8.94087480e+00 1.51983489e+01 0.00000000e+00] [-2.11472828e-02 -4.12128658e-04 2.90557793e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:50:25 -345.809339* 0.0056 FIRE: 1 15:50:25 -345.809371* 0.0054 FIRE: 2 15:50:25 -345.809433* 0.0050 FIRE: 3 15:50:25 -345.809521* 0.0047 FIRE: 4 15:50:25 -345.809629* 0.0042 FIRE: 5 15:50:25 -345.809752* 0.0038 FIRE: 6 15:50:25 -345.809884* 0.0036 FIRE: 7 15:50:25 -345.810022* 0.0034 FIRE: 8 15:50:25 -345.810177* 0.0031 FIRE: 9 15:50:25 -345.810346* 0.0031 FIRE: 10 15:50:25 -345.810522* 0.0028 FIRE: 11 15:50:25 -345.810690* 0.0026 FIRE: 12 15:50:25 -345.810829* 0.0023 FIRE: 13 15:50:25 -345.810917* 0.0017 FIRE: 14 15:50:25 -345.810942* 0.0019 FIRE: 15 15:50:25 -345.810944* 0.0019 FIRE: 16 15:50:26 -345.810947* 0.0018 FIRE: 17 15:50:26 -345.810950* 0.0016 FIRE: 18 15:50:26 -345.810955* 0.0015 FIRE: 19 15:50:26 -345.810960* 0.0013 FIRE: 20 15:50:26 -345.810965* 0.0012 FIRE: 21 15:50:26 -345.810970* 0.0011 FIRE: 22 15:50:26 -345.810976* 0.0010 FIRE: 23 15:50:26 -345.810982* 0.0010 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.562605 Iterations: 296 Function evaluations: 577 Current VFE: 0.5626047203167559 Energy of Supercell: -347.1781064347754 Unrelaxed Cell Volume: 7943.830012654504 Current Relaxed Cell Volume: 7887.6753473551835 Current Relaxation Volume: 56.154665299320186 Current Cell: [[ 1.78726923e+01 0.00000000e+00 0.00000000e+00] [-8.94603477e+00 1.51881063e+01 0.00000000e+00] [-2.09834314e-02 -4.20492701e-04 2.90573110e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:51:19 -345.811849* 0.0027 FIRE: 1 15:51:19 -345.811856* 0.0027 FIRE: 2 15:51:19 -345.811872* 0.0027 FIRE: 3 15:51:19 -345.811893* 0.0026 FIRE: 4 15:51:19 -345.811920* 0.0025 FIRE: 5 15:51:19 -345.811952* 0.0024 FIRE: 6 15:51:19 -345.811986* 0.0023 FIRE: 7 15:51:19 -345.812023* 0.0021 FIRE: 8 15:51:19 -345.812065* 0.0020 FIRE: 9 15:51:19 -345.812113* 0.0020 FIRE: 10 15:51:19 -345.812164* 0.0018 FIRE: 11 15:51:19 -345.812217* 0.0017 FIRE: 12 15:51:19 -345.812267* 0.0015 FIRE: 13 15:51:19 -345.812308* 0.0013 FIRE: 14 15:51:20 -345.812336* 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.561895 Iterations: 277 Function evaluations: 540 Current VFE: 0.5618950591312455 Energy of Supercell: -347.1781064347754 Unrelaxed Cell Volume: 7943.830012654504 Current Relaxed Cell Volume: 7888.116431557781 Current Relaxation Volume: 55.71358109672292 Current Cell: [[ 1.78792312e+01 0.00000000e+00 0.00000000e+00] [-8.94852486e+00 1.51829250e+01 0.00000000e+00] [-2.09225173e-02 -4.28938954e-04 2.90582212e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:52:09 -345.812558* 0.0019 FIRE: 1 15:52:09 -345.812561* 0.0019 FIRE: 2 15:52:09 -345.812567* 0.0018 FIRE: 3 15:52:09 -345.812575* 0.0018 FIRE: 4 15:52:09 -345.812585* 0.0017 FIRE: 5 15:52:10 -345.812596* 0.0016 FIRE: 6 15:52:10 -345.812608* 0.0015 FIRE: 7 15:52:10 -345.812620* 0.0015 FIRE: 8 15:52:10 -345.812634* 0.0016 FIRE: 9 15:52:10 -345.812651* 0.0016 FIRE: 10 15:52:10 -345.812670* 0.0015 FIRE: 11 15:52:10 -345.812690* 0.0012 FIRE: 12 15:52:10 -345.812710* 0.0010 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.561701 Iterations: 505 Function evaluations: 877 Current VFE: 0.5617006674792151 Energy of Supercell: -347.1781064347754 Unrelaxed Cell Volume: 7943.830012654504 Current Relaxed Cell Volume: 7888.308840833572 Current Relaxation Volume: 55.52117182093207 Current Cell: [[ 1.78817984e+01 0.00000000e+00 0.00000000e+00] [-8.94941987e+00 1.51809392e+01 0.00000000e+00] [-2.09116648e-02 5.02423484e-03 2.90585587e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:53:28 -345.812753* 0.0015 FIRE: 1 15:53:28 -345.812754* 0.0014 FIRE: 2 15:53:28 -345.812757* 0.0014 FIRE: 3 15:53:28 -345.812761* 0.0014 FIRE: 4 15:53:28 -345.812765* 0.0014 FIRE: 5 15:53:28 -345.812771* 0.0014 FIRE: 6 15:53:28 -345.812778* 0.0013 FIRE: 7 15:53:28 -345.812785* 0.0013 FIRE: 8 15:53:28 -345.812793* 0.0012 FIRE: 9 15:53:28 -345.812803* 0.0011 FIRE: 10 15:53:28 -345.812814* 0.0010 FIRE: 11 15:53:28 -345.812826* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.561616 Iterations: 289 Function evaluations: 546 Current VFE: 0.5616162832938585 Energy of Supercell: -347.1781064347754 Unrelaxed Cell Volume: 7943.830012654504 Current Relaxed Cell Volume: 7888.416488433207 Current Relaxation Volume: 55.41352422129694 Current Cell: [[ 1.78832857e+01 0.00000000e+00 0.00000000e+00] [-8.94998384e+00 1.51797891e+01 0.00000000e+00] [-2.08299147e-02 5.60045476e-03 2.90587401e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:17 -345.812837* 0.0011 FIRE: 1 15:54:17 -345.812838* 0.0011 FIRE: 2 15:54:17 -345.812840* 0.0011 FIRE: 3 15:54:17 -345.812842* 0.0011 FIRE: 4 15:54:17 -345.812845* 0.0011 FIRE: 5 15:54:17 -345.812849* 0.0011 FIRE: 6 15:54:17 -345.812853* 0.0010 FIRE: 7 15:54:17 -345.812857* 0.0010 FIRE: 8 15:54:17 -345.812863* 0.0010 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.561589 Iterations: 223 Function evaluations: 448 Current VFE: 0.5615889652652868 Energy of Supercell: -347.1781064347754 Unrelaxed Cell Volume: 7943.830012654504 Current Relaxed Cell Volume: 7888.456698172017 Current Relaxation Volume: 55.37331448248642 Current Cell: [[ 1.78838547e+01 0.00000000e+00 0.00000000e+00] [-8.95019409e+00 1.51793484e+01 0.00000000e+00] [-2.08385818e-02 5.68894036e-03 2.90588072e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:54:57 -345.812864* 0.0010 FIRE: 1 15:54:57 -345.812865* 0.0010 FIRE: 2 15:54:57 -345.812866* 0.0010 FIRE: 3 15:54:57 -345.812868* 0.0010 FIRE: 4 15:54:57 -345.812871* 0.0010 FIRE: 5 15:54:57 -345.812874* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.561579 Iterations: 251 Function evaluations: 500 Current VFE: 0.56157941371481 Energy of Supercell: -347.1781064347754 Unrelaxed Cell Volume: 7943.830012654504 Current Relaxed Cell Volume: 7888.470649496906 Current Relaxation Volume: 55.35936315759773 Current Cell: [[ 1.78840605e+01 0.00000000e+00 0.00000000e+00] [-8.95027646e+00 1.51791879e+01 0.00000000e+00] [-2.08328068e-02 5.69539955e-03 2.90588315e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:55:41 -345.812874* 0.0010 FIRE: 1 15:55:41 -345.812875* 0.0010 FIRE: 2 15:55:41 -345.812876* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.561578 Iterations: 216 Function evaluations: 428 Current VFE: 0.5615776009958608 Energy of Supercell: -347.1781064347754 Unrelaxed Cell Volume: 7943.830012654504 Current Relaxed Cell Volume: 7888.473276723823 Current Relaxation Volume: 55.35673593068077 Current Cell: [[ 1.78840999e+01 0.00000000e+00 0.00000000e+00] [-8.95029126e+00 1.51791567e+01 0.00000000e+00] [-2.08292139e-02 5.69791461e-03 2.90588369e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:19 -345.812876* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.561578 Iterations: 227 Function evaluations: 447 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:56:59 -345.812876* 0.0010 FIRE: 1 15:56:59 -345.812876* 0.0010 FIRE: 2 15:56:59 -345.812878* 0.0010 FIRE: 3 15:56:59 -345.812879* 0.0010 FIRE: 4 15:56:59 -345.812882* 0.0010 FIRE: 5 15:56:59 -345.812884* 0.0009 FIRE: 6 15:56:59 -345.812887* 0.0009 FIRE: 7 15:56:59 -345.812891* 0.0009 FIRE: 8 15:56:59 -345.812895* 0.0009 FIRE: 9 15:56:59 -345.812900* 0.0008 FIRE: 10 15:56:59 -345.812905* 0.0008 FIRE: 11 15:56:59 -345.812912* 0.0007 FIRE: 12 15:56:59 -345.812918* 0.0006 FIRE: 13 15:56:59 -345.812924* 0.0005 FIRE: 14 15:56:59 -345.812930* 0.0004 FIRE: 15 15:57:00 -345.812936* 0.0003 FIRE: 16 15:57:00 -345.812940* 0.0003 FIRE: 17 15:57:00 -345.812943* 0.0002 FIRE: 18 15:57:00 -345.812945* 0.0003 FIRE: 19 15:57:00 -345.812947* 0.0003 FIRE: 20 15:57:00 -345.812948* 0.0004 Optimization terminated successfully. Current function value: 0.561469 Iterations: 383 Function evaluations: 731 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.5614685797964398 Vacancy Formation Energy (unrelaxed): 1.355005244640438 Unrelaxed Cell Volume: 7943.830012654504 Relaxed Cell Volume: 7888.473276723823 Relaxation Volume: 55.35673593068077 Relaxed Cell Vector: [17.88684600818332, -8.951497202352918, 15.17706569782627, -0.02074888971343888, 0.005456023511016334, 29.059083985050833] Unrelaxed Cell Vector: [17.80087773808627, -8.900438869043136, 15.41601233084359, 0.0, 0.0, 28.947860820984573] Relaxed Cell: [[ 1.78868460e+01 0.00000000e+00 0.00000000e+00] [-8.95149720e+00 1.51770657e+01 0.00000000e+00] [-2.07488897e-02 5.45602351e-03 2.90590840e+01]] Unrelaxed Cell: [[17.80087774 0. 0. ] [-8.90043887 15.41601233 0. ] [ 0. 0. 28.94786082]] Supercell Size: 7 Unrelaxed Cell: [[ 20.76769069 0. 0. ] [-10.38384535 17.98534772 0. ] [ 0. 0. 33.77250429]] Unrelaxed Cell Vector: [20.767690694433984, -10.383845347216992, 17.98534771931752, 0.0, 0.0, 33.772504291148664] Unrelaxed Cell Energy: -536.0532131953876 Energy of Unrelaxed Cell With Vacancy: -536.0532131953876 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:05 -533.894555* 0.2371 FIRE: 1 15:58:05 -533.955830* 0.2252 FIRE: 2 15:58:05 -534.065562* 0.2023 FIRE: 3 15:58:05 -534.201148* 0.1702 FIRE: 4 15:58:05 -534.335539* 0.1402 FIRE: 5 15:58:05 -534.443724* 0.1114 FIRE: 6 15:58:05 -534.509366* 0.0845 FIRE: 7 15:58:05 -534.531683* 0.0686 FIRE: 8 15:58:05 -534.532988* 0.0681 FIRE: 9 15:58:05 -534.535551* 0.0672 FIRE: 10 15:58:06 -534.539282* 0.0659 FIRE: 11 15:58:06 -534.544053* 0.0642 FIRE: 12 15:58:06 -534.549705* 0.0622 FIRE: 13 15:58:06 -534.556059* 0.0598 FIRE: 14 15:58:06 -534.562927* 0.0577 FIRE: 15 15:58:06 -534.570897* 0.0559 FIRE: 16 15:58:06 -534.579893* 0.0538 FIRE: 17 15:58:06 -534.589766* 0.0514 FIRE: 18 15:58:06 -534.600331* 0.0488 FIRE: 19 15:58:06 -534.611452* 0.0459 FIRE: 20 15:58:06 -534.623157* 0.0425 FIRE: 21 15:58:06 -534.635696* 0.0384 FIRE: 22 15:58:06 -534.649417* 0.0337 FIRE: 23 15:58:06 -534.664391* 0.0277 FIRE: 24 15:58:07 -534.679872* 0.0206 FIRE: 25 15:58:07 -534.693971* 0.0178 FIRE: 26 15:58:07 -534.704351* 0.0181 FIRE: 27 15:58:07 -534.710307* 0.0225 FIRE: 28 15:58:07 -534.713092* 0.0218 FIRE: 29 15:58:07 -534.713473* 0.0211 FIRE: 30 15:58:07 -534.714173* 0.0197 FIRE: 31 15:58:07 -534.715086* 0.0177 FIRE: 32 15:58:07 -534.716080* 0.0153 FIRE: 33 15:58:07 -534.717029* 0.0126 FIRE: 34 15:58:07 -534.717848* 0.0102 FIRE: 35 15:58:07 -534.718513* 0.0088 FIRE: 36 15:58:07 -534.719117* 0.0083 FIRE: 37 15:58:08 -534.719733* 0.0086 FIRE: 38 15:58:08 -534.720454* 0.0087 FIRE: 39 15:58:08 -534.721318* 0.0077 FIRE: 40 15:58:08 -534.722232* 0.0073 FIRE: 41 15:58:08 -534.722990* 0.0063 FIRE: 42 15:58:08 -534.723512* 0.0075 FIRE: 43 15:58:08 -534.724058* 0.0083 FIRE: 44 15:58:08 -534.724935* 0.0078 FIRE: 45 15:58:08 -534.726008* 0.0062 FIRE: 46 15:58:08 -534.726819* 0.0066 FIRE: 47 15:58:08 -534.727437* 0.0056 FIRE: 48 15:58:08 -534.728046* 0.0047 FIRE: 49 15:58:08 -534.728187* 0.0063 FIRE: 50 15:58:08 -534.728274* 0.0059 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.368082 Iterations: 470 Function evaluations: 835 Current VFE: 0.36808202701979553 Energy of Supercell: -536.0532131953876 Unrelaxed Cell Volume: 12614.507844168958 Current Relaxed Cell Volume: 12558.724159630576 Current Relaxation Volume: 55.78368453838266 Current Cell: [[ 2.07750873e+01 0.00000000e+00 0.00000000e+00] [-1.04030463e+01 1.78304050e+01 0.00000000e+00] [-1.41906946e-02 4.68030453e-03 3.39032597e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:00:01 -534.903712* 0.0372 FIRE: 1 16:00:01 -534.904625* 0.0355 FIRE: 2 16:00:01 -534.906364* 0.0324 FIRE: 3 16:00:01 -534.908775* 0.0280 FIRE: 4 16:00:01 -534.911661* 0.0228 FIRE: 5 16:00:01 -534.914821* 0.0176 FIRE: 6 16:00:01 -534.918083* 0.0146 FIRE: 7 16:00:01 -534.921324* 0.0135 FIRE: 8 16:00:01 -534.924803* 0.0122 FIRE: 9 16:00:01 -534.928453* 0.0121 FIRE: 10 16:00:01 -534.932157* 0.0121 FIRE: 11 16:00:02 -534.935657* 0.0102 FIRE: 12 16:00:02 -534.938498* 0.0078 FIRE: 13 16:00:02 -534.940166* 0.0074 FIRE: 14 16:00:02 -534.940483* 0.0068 FIRE: 15 16:00:02 -534.940536* 0.0066 FIRE: 16 16:00:02 -534.940634* 0.0063 FIRE: 17 16:00:02 -534.940765* 0.0059 FIRE: 18 16:00:02 -534.940912* 0.0053 FIRE: 19 16:00:02 -534.941060* 0.0046 FIRE: 20 16:00:02 -534.941196* 0.0041 FIRE: 21 16:00:02 -534.941314* 0.0040 FIRE: 22 16:00:02 -534.941425* 0.0041 FIRE: 23 16:00:02 -534.941531* 0.0044 FIRE: 24 16:00:02 -534.941635* 0.0039 FIRE: 25 16:00:03 -534.941735* 0.0028 FIRE: 26 16:00:03 -534.941817* 0.0023 FIRE: 27 16:00:03 -534.941862* 0.0018 FIRE: 28 16:00:03 -534.941876* 0.0028 FIRE: 29 16:00:03 -534.941883* 0.0027 FIRE: 30 16:00:03 -534.941895* 0.0024 FIRE: 31 16:00:03 -534.941913* 0.0021 FIRE: 32 16:00:03 -534.941933* 0.0019 FIRE: 33 16:00:03 -534.941954* 0.0017 FIRE: 34 16:00:03 -534.941975* 0.0015 FIRE: 35 16:00:03 -534.941994* 0.0014 FIRE: 36 16:00:03 -534.942014* 0.0015 FIRE: 37 16:00:04 -534.942034* 0.0015 FIRE: 38 16:00:04 -534.942056* 0.0014 FIRE: 39 16:00:04 -534.942079* 0.0012 FIRE: 40 16:00:04 -534.942103* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.314849 Iterations: 402 Function evaluations: 733 Current VFE: 0.3148493763086435 Energy of Supercell: -536.0532131953876 Unrelaxed Cell Volume: 12614.507844168958 Current Relaxed Cell Volume: 12558.287278817748 Current Relaxation Volume: 56.2205653512101 Current Cell: [[ 2.08179591e+01 0.00000000e+00 0.00000000e+00] [-1.04261871e+01 1.77870633e+01 0.00000000e+00] [-1.91768618e-02 1.52373867e-03 3.39147026e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:01:42 -534.956945* 0.0096 FIRE: 1 16:01:42 -534.957077* 0.0094 FIRE: 2 16:01:42 -534.957334* 0.0089 FIRE: 3 16:01:42 -534.957700* 0.0082 FIRE: 4 16:01:43 -534.958155* 0.0075 FIRE: 5 16:01:43 -534.958679* 0.0067 FIRE: 6 16:01:43 -534.959251* 0.0060 FIRE: 7 16:01:43 -534.959853* 0.0056 FIRE: 8 16:01:43 -534.960533* 0.0057 FIRE: 9 16:01:43 -534.961279* 0.0056 FIRE: 10 16:01:43 -534.962060* 0.0051 FIRE: 11 16:01:43 -534.962822* 0.0049 FIRE: 12 16:01:43 -534.963478* 0.0043 FIRE: 13 16:01:43 -534.963933* 0.0035 FIRE: 14 16:01:43 -534.964127* 0.0032 FIRE: 15 16:01:43 -534.964059* 0.0032 FIRE: 16 16:01:43 -534.964069* 0.0032 FIRE: 17 16:01:43 -534.964089* 0.0031 FIRE: 18 16:01:44 -534.964117* 0.0030 FIRE: 19 16:01:44 -534.964153* 0.0028 FIRE: 20 16:01:44 -534.964193* 0.0026 FIRE: 21 16:01:44 -534.964237* 0.0024 FIRE: 22 16:01:44 -534.964283* 0.0022 FIRE: 23 16:01:44 -534.964335* 0.0019 FIRE: 24 16:01:44 -534.964390* 0.0017 FIRE: 25 16:01:44 -534.964445* 0.0014 FIRE: 26 16:01:44 -534.964498* 0.0010 FIRE: 27 16:01:44 -534.964542* 0.0008 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.303655 Iterations: 308 Function evaluations: 584 Current VFE: 0.303655461987546 Energy of Supercell: -536.0532131953876 Unrelaxed Cell Volume: 12614.507844168958 Current Relaxed Cell Volume: 12560.054955637243 Current Relaxation Volume: 54.45288853171587 Current Cell: [[ 2.08420764e+01 0.00000000e+00 0.00000000e+00] [-1.04373887e+01 1.77673061e+01 0.00000000e+00] [-1.77695380e-02 1.65651123e-03 3.39179014e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:02 -534.968139* 0.0046 FIRE: 1 16:03:02 -534.968172* 0.0045 FIRE: 2 16:03:02 -534.968237* 0.0042 FIRE: 3 16:03:02 -534.968329* 0.0040 FIRE: 4 16:03:02 -534.968442* 0.0037 FIRE: 5 16:03:03 -534.968572* 0.0035 FIRE: 6 16:03:03 -534.968713* 0.0032 FIRE: 7 16:03:03 -534.968861* 0.0030 FIRE: 8 16:03:03 -534.969029* 0.0031 FIRE: 9 16:03:03 -534.969215* 0.0031 FIRE: 10 16:03:03 -534.969412* 0.0028 FIRE: 11 16:03:03 -534.969608* 0.0024 FIRE: 12 16:03:03 -534.969784* 0.0021 FIRE: 13 16:03:03 -534.969917* 0.0019 FIRE: 14 16:03:03 -534.969998* 0.0018 FIRE: 15 16:03:03 -534.970027* 0.0017 FIRE: 16 16:03:03 -534.970030* 0.0017 FIRE: 17 16:03:03 -534.970036* 0.0017 FIRE: 18 16:03:03 -534.970044* 0.0016 FIRE: 19 16:03:04 -534.970055* 0.0015 FIRE: 20 16:03:04 -534.970068* 0.0014 FIRE: 21 16:03:04 -534.970082* 0.0013 FIRE: 22 16:03:04 -534.970097* 0.0012 FIRE: 23 16:03:04 -534.970114* 0.0011 FIRE: 24 16:03:04 -534.970133* 0.0009 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.300649 Iterations: 561 Function evaluations: 961 Current VFE: 0.3006487086807965 Energy of Supercell: -536.0532131953876 Unrelaxed Cell Volume: 12614.507844168958 Current Relaxed Cell Volume: 12561.128758644083 Current Relaxation Volume: 53.379085524875336 Current Cell: [[ 2.08550667e+01 0.00000000e+00 0.00000000e+00] [-1.04429266e+01 1.77569578e+01 0.00000000e+00] [-1.76679063e-02 4.46091755e-03 3.39194282e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:05:12 -534.971146* 0.0022 FIRE: 1 16:05:12 -534.971154* 0.0022 FIRE: 2 16:05:12 -534.971169* 0.0021 FIRE: 3 16:05:12 -534.971190* 0.0021 FIRE: 4 16:05:12 -534.971217* 0.0020 FIRE: 5 16:05:12 -534.971248* 0.0019 FIRE: 6 16:05:13 -534.971282* 0.0018 FIRE: 7 16:05:13 -534.971319* 0.0017 FIRE: 8 16:05:13 -534.971361* 0.0017 FIRE: 9 16:05:13 -534.971409* 0.0017 FIRE: 10 16:05:13 -534.971462* 0.0016 FIRE: 11 16:05:13 -534.971518* 0.0013 FIRE: 12 16:05:13 -534.971573* 0.0012 FIRE: 13 16:05:13 -534.971624* 0.0010 FIRE: 14 16:05:13 -534.971667* 0.0009 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.299940 Iterations: 482 Function evaluations: 854 Current VFE: 0.2999404566537578 Energy of Supercell: -536.0532131953876 Unrelaxed Cell Volume: 12614.507844168958 Current Relaxed Cell Volume: 12561.608870365259 Current Relaxation Volume: 52.898973803699846 Current Cell: [[ 2.08606645e+01 0.00000000e+00 0.00000000e+00] [-1.04451578e+01 1.77525183e+01 0.00000000e+00] [-1.75958754e-02 5.53054606e-03 3.39201028e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:07 -534.971854* 0.0015 FIRE: 1 16:07:07 -534.971857* 0.0015 FIRE: 2 16:07:07 -534.971863* 0.0015 FIRE: 3 16:07:07 -534.971871* 0.0014 FIRE: 4 16:07:07 -534.971881* 0.0014 FIRE: 5 16:07:07 -534.971893* 0.0013 FIRE: 6 16:07:07 -534.971905* 0.0012 FIRE: 7 16:07:07 -534.971919* 0.0012 FIRE: 8 16:07:07 -534.971934* 0.0013 FIRE: 9 16:07:07 -534.971953* 0.0013 FIRE: 10 16:07:07 -534.971975* 0.0012 FIRE: 11 16:07:07 -534.971999* 0.0010 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.299776 Iterations: 199 Function evaluations: 419 Current VFE: 0.2997764392251838 Energy of Supercell: -536.0532131953876 Unrelaxed Cell Volume: 12614.507844168958 Current Relaxed Cell Volume: 12561.792588197672 Current Relaxation Volume: 52.71525597128675 Current Cell: [[ 2.08624698e+01 0.00000000e+00 0.00000000e+00] [-1.04457734e+01 1.77511531e+01 0.00000000e+00] [-1.75758382e-02 5.68568556e-03 3.39202721e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:04 -534.972018* 0.0011 FIRE: 1 16:08:04 -534.972020* 0.0010 FIRE: 2 16:08:04 -534.972023* 0.0010 FIRE: 3 16:08:04 -534.972027* 0.0010 FIRE: 4 16:08:04 -534.972033* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.299761 Iterations: 213 Function evaluations: 449 Current VFE: 0.299761135882477 Energy of Supercell: -536.0532131953876 Unrelaxed Cell Volume: 12614.507844168958 Current Relaxed Cell Volume: 12561.805530418995 Current Relaxation Volume: 52.70231374996365 Current Cell: [[ 2.08626328e+01 0.00000000e+00 0.00000000e+00] [-1.04458467e+01 1.77510207e+01 0.00000000e+00] [-1.75698074e-02 5.77290592e-03 3.39202951e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:04 -534.972033* 0.0010 FIRE: 1 16:09:04 -534.972035* 0.0010 FIRE: 2 16:09:04 -534.972038* 0.0010 FIRE: 3 16:09:04 -534.972042* 0.0010 FIRE: 4 16:09:04 -534.972048* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.299747 Iterations: 201 Function evaluations: 414 Current VFE: 0.29974668192710396 Energy of Supercell: -536.0532131953876 Unrelaxed Cell Volume: 12614.507844168958 Current Relaxed Cell Volume: 12561.819834017078 Current Relaxation Volume: 52.68801015188001 Current Cell: [[ 2.08627982e+01 0.00000000e+00 0.00000000e+00] [-1.04459176e+01 1.77508902e+01 0.00000000e+00] [-1.75688669e-02 5.80076162e-03 3.39203140e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:59 -534.972048* 0.0010 FIRE: 1 16:09:59 -534.972049* 0.0010 FIRE: 2 16:09:59 -534.972052* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.299742 Iterations: 196 Function evaluations: 405 Current VFE: 0.2997424987593149 Energy of Supercell: -536.0532131953876 Unrelaxed Cell Volume: 12614.507844168958 Current Relaxed Cell Volume: 12561.82408504875 Current Relaxation Volume: 52.68375912020929 Current Cell: [[ 2.08628468e+01 0.00000000e+00 0.00000000e+00] [-1.04459365e+01 1.77508521e+01 0.00000000e+00] [-1.75681027e-02 5.80101636e-03 3.39203195e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:54 -534.972052* 0.0010 FIRE: 1 16:10:54 -534.972053* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.299741 Iterations: 202 Function evaluations: 413 Current VFE: 0.29974111910325973 Energy of Supercell: -536.0532131953876 Unrelaxed Cell Volume: 12614.507844168958 Current Relaxed Cell Volume: 12561.825750338787 Current Relaxation Volume: 52.68209383017165 Current Cell: [[ 2.08628634e+01 0.00000000e+00 0.00000000e+00] [-1.04459435e+01 1.77508391e+01 0.00000000e+00] [-1.75709101e-02 5.80363058e-03 3.39203216e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:50 -534.972053* 0.0010 FIRE: 1 16:11:50 -534.972055* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.299740 Iterations: 224 Function evaluations: 445 Current VFE: 0.29973974601170994 Energy of Supercell: -536.0532131953876 Unrelaxed Cell Volume: 12614.507844168958 Current Relaxed Cell Volume: 12561.828628770947 Current Relaxation Volume: 52.679215398011365 Current Cell: [[ 2.08628797e+01 0.00000000e+00 0.00000000e+00] [-1.04459522e+01 1.77508274e+01 0.00000000e+00] [-1.75677105e-02 5.80289218e-03 3.39203255e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:50 -534.972055* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.299740 Iterations: 221 Function evaluations: 431 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:49 -534.972055* 0.0010 FIRE: 1 16:13:49 -534.972056* 0.0010 FIRE: 2 16:13:49 -534.972059* 0.0010 FIRE: 3 16:13:49 -534.972063* 0.0010 FIRE: 4 16:13:49 -534.972068* 0.0010 FIRE: 5 16:13:49 -534.972074* 0.0009 FIRE: 6 16:13:49 -534.972082* 0.0009 FIRE: 7 16:13:49 -534.972090* 0.0009 FIRE: 8 16:13:49 -534.972100* 0.0009 FIRE: 9 16:13:49 -534.972112* 0.0008 FIRE: 10 16:13:49 -534.972126* 0.0008 FIRE: 11 16:13:49 -534.972141* 0.0007 FIRE: 12 16:13:49 -534.972158* 0.0006 FIRE: 13 16:13:50 -534.972177* 0.0005 FIRE: 14 16:13:50 -534.972196* 0.0004 FIRE: 15 16:13:50 -534.972216* 0.0004 FIRE: 16 16:13:50 -534.972235* 0.0004 FIRE: 17 16:13:50 -534.972253* 0.0004 FIRE: 18 16:13:50 -534.972271* 0.0004 FIRE: 19 16:13:50 -534.972288* 0.0004 FIRE: 20 16:13:50 -534.972304* 0.0005 Optimization terminated successfully. Current function value: 0.299426 Iterations: 448 Function evaluations: 853 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.29942557716276497 Vacancy Formation Energy (unrelaxed): 1.377239569905214 Unrelaxed Cell Volume: 12614.507844168958 Relaxed Cell Volume: 12561.828628770947 Relaxation Volume: 52.679215398011365 Relaxed Cell Vector: [20.86629310575772, -10.447527551763542, 17.74825198067308, -0.017479202443461538, 0.005430877321762995, 33.92054328179728] Unrelaxed Cell Vector: [20.767690694433984, -10.383845347216992, 17.98534771931752, 0.0, 0.0, 33.772504291148664] Relaxed Cell: [[ 2.08662931e+01 0.00000000e+00 0.00000000e+00] [-1.04475276e+01 1.77482520e+01 0.00000000e+00] [-1.74792024e-02 5.43087732e-03 3.39205433e+01]] Unrelaxed Cell: [[ 20.76769069 0. 0. ] [-10.38384535 17.98534772 0. ] [ 0. 0. 33.77250429]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.324994193145045, 1.355005244640438, 1.377239569905214] Formation Energy By Size: [0.761299294794128, 0.5614685797964398, 0.29942557716276497] Relaxation Volume By Size: [48.02277033979772, 55.35673593068077, 52.679215398011365] [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: [1.32499419 1.35500524] Fitting Results: (array([ 1.39622922, -8.90437792]), 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: [0.76129929 0.56146858] Fitting Results: (array([ 0.28697584, 59.29043192]), 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: [48.02277034 55.35673593] Fitting Results: (array([ 65.43086449, -2176.01176872]), 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: [1.35500524 1.37723957] Fitting Results: (array([ 1.41505543, -12.97084008]), 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: [0.56146858 0.29942558] Fitting Results: (array([-1.46253860e-01, 1.52868047e+02]), 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: [55.35673593 52.6792154 ] Fitting Results: (array([ 48.12532221, 1561.98536397]), 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: [1.32499419 1.35500524 1.37723957] Fitting Results: (array([ 1.40466896, -10.08472546]), array([1.37470722e-05]), 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: [0.76129929 0.56146858 0.29942558] Fitting Results: (array([ 0.09276002, 86.45264412]), array([0.00727982]), 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: [48.02277034 55.35673593 52.6792154 ] Fitting Results: (array([ 57.67283191, -1091.00579653]), array([11.61594829]), 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: [1.32499419 1.35500524 1.37723957] Fitting Results: (array([ 1.43479259, -34.78040138, 105.27800903]), 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: [0.76129929 0.56146858 0.29942558] Fitting Results: (array([-6.00446288e-01, 6.54750679e+02, -2.42266241e+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: [48.02277034 55.35673593 52.6792154 ] Fitting Results: (array([ 2.99824150e+01, 2.16098979e+04, -9.67742672e+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: [1.32499419 1.35500524 1.37723957] Fitting Results: (array([ 1.42937678, -22.91976864, 246.79864559]), 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: [0.76129929 0.56146858 0.29942558] Fitting Results: (array([-4.75817325e-01, 3.81813251e+02, -5.67934183e+03]), 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: [48.02277034 55.35673593 52.6792154 ] Fitting Results: (array([ 3.49607712e+01, 1.07072977e+04, -2.26863694e+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: [1.32499419 1.35500524 1.37723957] Fitting Results: (array([ 1.42585028, -19.00515973, 799.76864813]), 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: [0.76129929 0.56146858 0.29942558] Fitting Results: (array([-3.94665386e-01, 2.91730090e+02, -1.84043131e+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: [48.02277034 55.35673593 52.6792154 ] Fitting Results: (array([ 3.82024195e+01, 7.10888796e+03, -7.35168014e+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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.3962292164747692, 1.415055430198062], [1.4046689623729711], [1.434792589746675], [1.4293767757113696], [1.4258502775164643]] Formation Energy Fits By Size: [[0.28697583941500027, -0.14625386038742216], [0.09276001696510323], [-0.6004462875996381], [-0.4758173248572155], [-0.3946653855034887]] Relaxation Volume Fits By Size: [[65.43086448958607, 48.12532220858939], [57.67283190645972], [29.98241497851221], [34.9607712296173], [38.20241952453171]] [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" 1.415055430198062 "source-unit" "eV" "source-std-uncert-value" 0.019739659802363568 } "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" 2.966812956347712 "source-unit" "angstrom" } "host-b" { "source-value" 2.966812956347712 "source-unit" "angstrom" } "host-c" { "source-value" 4.824643470164095 "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" 1.232884574674442 "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" 2.966812956347712 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.966812956347712 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.824643470164095 "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" -0.14625386038742216 "source-unit" "eV" "source-std-uncert-value" 0.4541925358688645 } "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" 2.966812956347712 "source-unit" "angstrom" } "host-b" { "source-value" 2.966812956347712 "source-unit" "angstrom" } "host-c" { "source-value" 4.824643470164095 "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" 1.232884574674442 "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" 2.966812956347712 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.966812956347712 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.824643470164095 "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" 48.12532220858939 "source-unit" "angstrom^3" "source-std-uncert-value" 18.145608717649406 } "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" 2.966812956347712 "source-unit" "angstrom" } "host-b" { "source-value" 2.966812956347712 "source-unit" "angstrom" } "host-c" { "source-value" 4.824643470164095 "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" ] } } ]