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: Ti hcp EAM_Dynamo_MendelevUnderwoodAckland_2016pot1_Ti__MO_143373446649_000 [2.946534006207334, 4.704308701085534] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.73267003 0. 0. ] [-7.36633502 12.75886651 0. ] [ 0. 0. 23.52154351]] Unrelaxed Cell Vector: [14.732670031036669, -7.3663350155183345, 12.75886651245143, 0.0, 0.0, 23.52154350542767] Unrelaxed Cell Energy: -1336.3805676434733 Energy of Unrelaxed Cell With Vacancy: -1336.3805676434733 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:28 -1328.070801* 0.4880 FIRE: 1 13:19:28 -1328.086003* 0.4667 FIRE: 2 13:19:28 -1328.113772* 0.4251 FIRE: 3 13:19:28 -1328.149397* 0.3651 FIRE: 4 13:19:28 -1328.187028* 0.2886 FIRE: 5 13:19:28 -1328.220770* 0.1980 FIRE: 6 13:19:28 -1328.245871* 0.0991 FIRE: 7 13:19:28 -1328.260181* 0.1151 FIRE: 8 13:19:28 -1328.265296* 0.1161 FIRE: 9 13:19:28 -1328.265983* 0.1134 FIRE: 10 13:19:28 -1328.267289* 0.1081 FIRE: 11 13:19:28 -1328.269090* 0.1003 FIRE: 12 13:19:28 -1328.271217* 0.0903 FIRE: 13 13:19:28 -1328.273479* 0.0786 FIRE: 14 13:19:28 -1328.275683* 0.0655 FIRE: 15 13:19:28 -1328.277663* 0.0516 FIRE: 16 13:19:28 -1328.279444* 0.0358 FIRE: 17 13:19:28 -1328.280833* 0.0260 FIRE: 18 13:19:28 -1328.281725* 0.0386 FIRE: 19 13:19:28 -1328.282207* 0.0510 FIRE: 20 13:19:28 -1328.282526* 0.0591 FIRE: 21 13:19:28 -1328.282950* 0.0605 FIRE: 22 13:19:28 -1328.283617* 0.0542 FIRE: 23 13:19:28 -1328.284400* 0.0397 FIRE: 24 13:19:28 -1328.284912* 0.0262 FIRE: 25 13:19:28 -1328.284970* 0.0256 FIRE: 26 13:19:28 -1328.285080* 0.0242 FIRE: 27 13:19:28 -1328.285231* 0.0223 FIRE: 28 13:19:28 -1328.285409* 0.0198 FIRE: 29 13:19:28 -1328.285598* 0.0169 FIRE: 30 13:19:28 -1328.285780* 0.0135 FIRE: 31 13:19:28 -1328.285940* 0.0099 FIRE: 32 13:19:28 -1328.286077* 0.0075 FIRE: 33 13:19:28 -1328.286167* 0.0053 FIRE: 34 13:19:28 -1328.286198* 0.0051 FIRE: 35 13:19:28 -1328.286200* 0.0050 FIRE: 36 13:19:28 -1328.286203* 0.0049 FIRE: 37 13:19:28 -1328.286207* 0.0048 FIRE: 38 13:19:28 -1328.286212* 0.0047 FIRE: 39 13:19:28 -1328.286219* 0.0045 FIRE: 40 13:19:28 -1328.286226* 0.0042 FIRE: 41 13:19:28 -1328.286233* 0.0040 FIRE: 42 13:19:28 -1328.286242* 0.0037 FIRE: 43 13:19:28 -1328.286251* 0.0033 FIRE: 44 13:19:28 -1328.286260* 0.0028 FIRE: 45 13:19:28 -1328.286269* 0.0023 FIRE: 46 13:19:28 -1328.286277* 0.0018 FIRE: 47 13:19:28 -1328.286284* 0.0016 FIRE: 48 13:19:28 -1328.286289* 0.0016 FIRE: 49 13:19:28 -1328.286293* 0.0016 FIRE: 50 13:19:28 -1328.286298* 0.0019 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.745206 Iterations: 185 Function evaluations: 403 Current VFE: 2.745206407411615 Energy of Supercell: -1336.3805676434733 Unrelaxed Cell Volume: 4421.395581473843 Current Relaxed Cell Volume: 4428.027886768646 Current Relaxation Volume: -6.632305294802791 Current Cell: [[ 1.47434056e+01 0.00000000e+00 0.00000000e+00] [-7.37170252e+00 1.27681625e+01 0.00000000e+00] [ 1.55135042e-05 1.02464206e-04 2.35225356e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:43 -1328.289839* 0.0040 FIRE: 1 13:19:43 -1328.289844* 0.0039 FIRE: 2 13:19:43 -1328.289855* 0.0036 FIRE: 3 13:19:43 -1328.289868* 0.0032 FIRE: 4 13:19:43 -1328.289882* 0.0027 FIRE: 5 13:19:43 -1328.289895* 0.0021 FIRE: 6 13:19:43 -1328.289906* 0.0018 FIRE: 7 13:19:43 -1328.289914* 0.0015 FIRE: 8 13:19:43 -1328.289920* 0.0011 FIRE: 9 13:19:43 -1328.289924* 0.0012 FIRE: 10 13:19:43 -1328.289925* 0.0013 FIRE: 11 13:19:43 -1328.289926* 0.0012 FIRE: 12 13:19:43 -1328.289926* 0.0012 FIRE: 13 13:19:43 -1328.289927* 0.0011 FIRE: 14 13:19:43 -1328.289928* 0.0010 FIRE: 15 13:19:43 -1328.289929* 0.0009 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.745115 Iterations: 165 Function evaluations: 368 Current VFE: 2.7451147826311626 Energy of Supercell: -1336.3805676434733 Unrelaxed Cell Volume: 4421.395581473843 Current Relaxed Cell Volume: 4428.193446185637 Current Relaxation Volume: -6.797864711794318 Current Cell: [[ 1.47435616e+01 0.00000000e+00 0.00000000e+00] [-7.37178115e+00 1.27682981e+01 0.00000000e+00] [ 1.59041235e-05 1.02243351e-04 2.35229162e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:57 -1328.289931* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.745115 Iterations: 195 Function evaluations: 405 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:09 -1328.289931* 0.0008 FIRE: 1 13:20:09 -1328.289931* 0.0008 FIRE: 2 13:20:09 -1328.289931* 0.0007 FIRE: 3 13:20:09 -1328.289932* 0.0006 FIRE: 4 13:20:09 -1328.289933* 0.0005 FIRE: 5 13:20:09 -1328.289933* 0.0004 FIRE: 6 13:20:09 -1328.289934* 0.0003 FIRE: 7 13:20:09 -1328.289934* 0.0003 FIRE: 8 13:20:09 -1328.289935* 0.0003 FIRE: 9 13:20:09 -1328.289935* 0.0003 FIRE: 10 13:20:09 -1328.289935* 0.0003 FIRE: 11 13:20:09 -1328.289935* 0.0004 FIRE: 12 13:20:09 -1328.289935* 0.0003 FIRE: 13 13:20:09 -1328.289935* 0.0003 FIRE: 14 13:20:09 -1328.289935* 0.0003 FIRE: 15 13:20:09 -1328.289936* 0.0003 FIRE: 16 13:20:09 -1328.289936* 0.0002 FIRE: 17 13:20:09 -1328.289936* 0.0002 FIRE: 18 13:20:09 -1328.289936* 0.0002 FIRE: 19 13:20:09 -1328.289936* 0.0001 FIRE: 20 13:20:09 -1328.289936* 0.0001 Optimization terminated successfully. Current function value: 2.745110 Iterations: 266 Function evaluations: 566 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.7451095403425825 Vacancy Formation Energy (unrelaxed): 2.96424481978147 Unrelaxed Cell Volume: 4421.395581473843 Relaxed Cell Volume: 4428.193446185637 Relaxation Volume: -6.797864711794318 Relaxed Cell Vector: [14.743549330313872, -7.371774564742594, 12.768287522403634, 2.590138926832748e-05, 2.872599278004877e-06, 23.522918494839494] Unrelaxed Cell Vector: [14.732670031036669, -7.3663350155183345, 12.75886651245143, 0.0, 0.0, 23.52154350542767] Relaxed Cell: [[ 1.47435493e+01 0.00000000e+00 0.00000000e+00] [-7.37177456e+00 1.27682875e+01 0.00000000e+00] [ 2.59013893e-05 2.87259928e-06 2.35229185e+01]] Unrelaxed Cell: [[14.73267003 0. 0. ] [-7.36633502 12.75886651 0. ] [ 0. 0. 23.52154351]] Supercell Size: 6 Unrelaxed Cell: [[17.67920404 0. 0. ] [-8.83960202 15.31063981 0. ] [ 0. 0. 28.22585221]] Unrelaxed Cell Vector: [17.679204037244006, -8.839602018622003, 15.310639814941716, 0.0, 0.0, 28.225852206513203] Unrelaxed Cell Energy: -2309.265620887366 Energy of Unrelaxed Cell With Vacancy: -2309.265620887366 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:21 -2300.955854* 0.4880 FIRE: 1 13:20:21 -2300.971057* 0.4667 FIRE: 2 13:20:21 -2300.998833* 0.4251 FIRE: 3 13:20:21 -2301.034478* 0.3650 FIRE: 4 13:20:21 -2301.072153* 0.2886 FIRE: 5 13:20:21 -2301.105982* 0.1981 FIRE: 6 13:20:21 -2301.131272* 0.0985 FIRE: 7 13:20:21 -2301.145983* 0.1143 FIRE: 8 13:20:21 -2301.151881* 0.1154 FIRE: 9 13:20:21 -2301.152595* 0.1126 FIRE: 10 13:20:21 -2301.153953* 0.1073 FIRE: 11 13:20:21 -2301.155826* 0.0995 FIRE: 12 13:20:21 -2301.158038* 0.0897 FIRE: 13 13:20:21 -2301.160393* 0.0780 FIRE: 14 13:20:21 -2301.162691* 0.0650 FIRE: 15 13:20:21 -2301.164762* 0.0513 FIRE: 16 13:20:21 -2301.166637* 0.0357 FIRE: 17 13:20:21 -2301.168122* 0.0258 FIRE: 18 13:20:21 -2301.169119* 0.0404 FIRE: 19 13:20:21 -2301.169720* 0.0534 FIRE: 20 13:20:21 -2301.170176* 0.0612 FIRE: 21 13:20:21 -2301.170754* 0.0619 FIRE: 22 13:20:21 -2301.171567* 0.0542 FIRE: 23 13:20:21 -2301.172439* 0.0378 FIRE: 24 13:20:21 -2301.172926* 0.0185 FIRE: 25 13:20:21 -2301.172981* 0.0181 FIRE: 26 13:20:21 -2301.173085* 0.0172 FIRE: 27 13:20:21 -2301.173229* 0.0160 FIRE: 28 13:20:22 -2301.173400* 0.0144 FIRE: 29 13:20:22 -2301.173583* 0.0125 FIRE: 30 13:20:22 -2301.173763* 0.0103 FIRE: 31 13:20:22 -2301.173924* 0.0080 FIRE: 32 13:20:22 -2301.174067* 0.0058 FIRE: 33 13:20:22 -2301.174172* 0.0046 FIRE: 34 13:20:22 -2301.174224* 0.0048 FIRE: 35 13:20:22 -2301.174225* 0.0073 FIRE: 36 13:20:22 -2301.174228* 0.0072 FIRE: 37 13:20:22 -2301.174234* 0.0070 FIRE: 38 13:20:22 -2301.174242* 0.0068 FIRE: 39 13:20:22 -2301.174252* 0.0064 FIRE: 40 13:20:22 -2301.174265* 0.0060 FIRE: 41 13:20:22 -2301.174278* 0.0055 FIRE: 42 13:20:22 -2301.174291* 0.0050 FIRE: 43 13:20:22 -2301.174306* 0.0044 FIRE: 44 13:20:22 -2301.174321* 0.0036 FIRE: 45 13:20:22 -2301.174336* 0.0027 FIRE: 46 13:20:22 -2301.174348* 0.0017 FIRE: 47 13:20:22 -2301.174358* 0.0014 FIRE: 48 13:20:22 -2301.174364* 0.0017 FIRE: 49 13:20:22 -2301.174369* 0.0022 FIRE: 50 13:20:22 -2301.174374* 0.0030 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.743675 Iterations: 192 Function evaluations: 410 Current VFE: 2.7436746597618367 Energy of Supercell: -2309.265620887366 Unrelaxed Cell Volume: 7640.171564786794 Current Relaxed Cell Volume: 7646.756510785914 Current Relaxation Volume: -6.5849459991195545 Current Cell: [[ 1.76865681e+01 0.00000000e+00 0.00000000e+00] [-8.84328591e+00 1.53170182e+01 0.00000000e+00] [ 1.09033329e-04 1.86084747e-05 2.82266581e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:31 -2301.176424* 0.0034 FIRE: 1 13:20:31 -2301.176428* 0.0032 FIRE: 2 13:20:31 -2301.176436* 0.0028 FIRE: 3 13:20:31 -2301.176445* 0.0023 FIRE: 4 13:20:31 -2301.176455* 0.0016 FIRE: 5 13:20:31 -2301.176465* 0.0013 FIRE: 6 13:20:31 -2301.176472* 0.0011 FIRE: 7 13:20:31 -2301.176477* 0.0011 FIRE: 8 13:20:31 -2301.176481* 0.0012 FIRE: 9 13:20:31 -2301.176486* 0.0015 FIRE: 10 13:20:31 -2301.176490* 0.0015 FIRE: 11 13:20:31 -2301.176495* 0.0011 FIRE: 12 13:20:31 -2301.176499* 0.0008 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.743599 Iterations: 175 Function evaluations: 389 Current VFE: 2.7435986764671725 Energy of Supercell: -2309.265620887366 Unrelaxed Cell Volume: 7640.171564786794 Current Relaxed Cell Volume: 7646.883910945545 Current Relaxation Volume: -6.712346158750734 Current Cell: [[ 1.76866530e+01 0.00000000e+00 0.00000000e+00] [-8.84332576e+00 1.53170904e+01 0.00000000e+00] [ 1.08629595e-04 1.90346063e-05 2.82268598e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:39 -2301.176500* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.743599 Iterations: 219 Function evaluations: 433 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:53 -2301.176500* 0.0008 FIRE: 1 13:20:53 -2301.176500* 0.0008 FIRE: 2 13:20:53 -2301.176501* 0.0007 FIRE: 3 13:20:53 -2301.176502* 0.0006 FIRE: 4 13:20:53 -2301.176502* 0.0005 FIRE: 5 13:20:53 -2301.176503* 0.0004 FIRE: 6 13:20:53 -2301.176504* 0.0003 FIRE: 7 13:20:53 -2301.176504* 0.0002 FIRE: 8 13:20:53 -2301.176505* 0.0002 FIRE: 9 13:20:53 -2301.176505* 0.0003 FIRE: 10 13:20:53 -2301.176505* 0.0003 FIRE: 11 13:20:53 -2301.176505* 0.0003 FIRE: 12 13:20:53 -2301.176505* 0.0003 FIRE: 13 13:20:53 -2301.176505* 0.0003 FIRE: 14 13:20:53 -2301.176505* 0.0003 FIRE: 15 13:20:53 -2301.176505* 0.0003 FIRE: 16 13:20:53 -2301.176505* 0.0003 FIRE: 17 13:20:53 -2301.176506* 0.0002 FIRE: 18 13:20:53 -2301.176506* 0.0002 FIRE: 19 13:20:53 -2301.176506* 0.0002 FIRE: 20 13:20:53 -2301.176506* 0.0001 Optimization terminated successfully. Current function value: 2.743593 Iterations: 291 Function evaluations: 594 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.7435928539366614 Vacancy Formation Energy (unrelaxed): 2.9642448197828344 Unrelaxed Cell Volume: 7640.171564786794 Relaxed Cell Volume: 7646.883910945545 Relaxation Volume: -6.712346158750734 Relaxed Cell Vector: [17.686639600834894, -8.843320114236207, 15.317079043355164, 3.0885765259884276e-06, 2.731439942312625e-05, 28.226810076441453] Unrelaxed Cell Vector: [17.679204037244006, -8.839602018622003, 15.310639814941716, 0.0, 0.0, 28.225852206513203] Relaxed Cell: [[ 1.76866396e+01 0.00000000e+00 0.00000000e+00] [-8.84332011e+00 1.53170790e+01 0.00000000e+00] [ 3.08857653e-06 2.73143994e-05 2.82268101e+01]] Unrelaxed Cell: [[17.67920404 0. 0. ] [-8.83960202 15.31063981 0. ] [ 0. 0. 28.22585221]] Supercell Size: 7 Unrelaxed Cell: [[ 20.62573804 0. 0. ] [-10.31286902 17.86241312 0. ] [ 0. 0. 32.93016091]] Unrelaxed Cell Vector: [20.62573804345134, -10.31286902172567, 17.862413117432002, 0.0, 0.0, 32.93016090759873] Unrelaxed Cell Energy: -3667.0282776127933 Energy of Unrelaxed Cell With Vacancy: -3667.0282776127933 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:05 -3658.718511* 0.4880 FIRE: 1 13:21:05 -3658.733714* 0.4667 FIRE: 2 13:21:05 -3658.761490* 0.4251 FIRE: 3 13:21:05 -3658.797136* 0.3650 FIRE: 4 13:21:05 -3658.834817* 0.2886 FIRE: 5 13:21:05 -3658.868668* 0.1982 FIRE: 6 13:21:05 -3658.894017* 0.0984 FIRE: 7 13:21:05 -3658.908856* 0.1141 FIRE: 8 13:21:05 -3658.915016* 0.1151 FIRE: 9 13:21:05 -3658.915742* 0.1124 FIRE: 10 13:21:05 -3658.917125* 0.1070 FIRE: 11 13:21:05 -3658.919033* 0.0993 FIRE: 12 13:21:05 -3658.921290* 0.0894 FIRE: 13 13:21:05 -3658.923695* 0.0777 FIRE: 14 13:21:05 -3658.926048* 0.0647 FIRE: 15 13:21:05 -3658.928175* 0.0509 FIRE: 16 13:21:05 -3658.930112* 0.0354 FIRE: 17 13:21:05 -3658.931661* 0.0261 FIRE: 18 13:21:05 -3658.932722* 0.0413 FIRE: 19 13:21:05 -3658.933385* 0.0546 FIRE: 20 13:21:05 -3658.933905* 0.0625 FIRE: 21 13:21:05 -3658.934555* 0.0632 FIRE: 22 13:21:05 -3658.935450* 0.0553 FIRE: 23 13:21:05 -3658.936404* 0.0386 FIRE: 24 13:21:05 -3658.936935* 0.0168 FIRE: 25 13:21:05 -3658.936987* 0.0163 FIRE: 26 13:21:05 -3658.937084* 0.0154 FIRE: 27 13:21:05 -3658.937219* 0.0141 FIRE: 28 13:21:05 -3658.937379* 0.0124 FIRE: 29 13:21:05 -3658.937551* 0.0104 FIRE: 30 13:21:05 -3658.937719* 0.0081 FIRE: 31 13:21:05 -3658.937871* 0.0059 FIRE: 32 13:21:05 -3658.938007* 0.0050 FIRE: 33 13:21:05 -3658.938111* 0.0038 FIRE: 34 13:21:05 -3658.938169* 0.0049 FIRE: 35 13:21:05 -3658.938185* 0.0073 FIRE: 36 13:21:05 -3658.938189* 0.0072 FIRE: 37 13:21:05 -3658.938194* 0.0070 FIRE: 38 13:21:05 -3658.938203* 0.0067 FIRE: 39 13:21:05 -3658.938214* 0.0064 FIRE: 40 13:21:05 -3658.938226* 0.0060 FIRE: 41 13:21:05 -3658.938239* 0.0055 FIRE: 42 13:21:05 -3658.938253* 0.0049 FIRE: 43 13:21:05 -3658.938268* 0.0043 FIRE: 44 13:21:05 -3658.938284* 0.0035 FIRE: 45 13:21:05 -3658.938299* 0.0026 FIRE: 46 13:21:05 -3658.938313* 0.0018 FIRE: 47 13:21:05 -3658.938325* 0.0015 FIRE: 48 13:21:05 -3658.938335* 0.0020 FIRE: 49 13:21:05 -3658.938345* 0.0023 FIRE: 50 13:21:05 -3658.938357* 0.0030 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.743108 Iterations: 200 Function evaluations: 427 Current VFE: 2.743107880568914 Energy of Supercell: -3667.0282776127933 Unrelaxed Cell Volume: 12132.309475564238 Current Relaxed Cell Volume: 12138.873472803092 Current Relaxation Volume: -6.5639972388544265 Current Cell: [[ 2.06311032e+01 0.00000000e+00 0.00000000e+00] [-1.03155510e+01 1.78670587e+01 0.00000000e+00] [-1.29976612e-05 1.23914964e-04 3.29308444e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:11 -3658.939647* 0.0032 FIRE: 1 13:21:11 -3658.939651* 0.0030 FIRE: 2 13:21:11 -3658.939658* 0.0026 FIRE: 3 13:21:11 -3658.939666* 0.0021 FIRE: 4 13:21:11 -3658.939675* 0.0014 FIRE: 5 13:21:11 -3658.939683* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.743072 Iterations: 262 Function evaluations: 510 Current VFE: 2.7430724817181726 Energy of Supercell: -3667.0282776127933 Unrelaxed Cell Volume: 12132.309475564238 Current Relaxed Cell Volume: 12138.89732528327 Current Relaxation Volume: -6.58784971903151 Current Cell: [[ 2.06311149e+01 0.00000000e+00 0.00000000e+00] [-1.03155564e+01 1.78670698e+01 0.00000000e+00] [-2.51474320e-05 1.35881902e-06 3.29308703e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:18 -3658.939683* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.743072 Iterations: 176 Function evaluations: 379 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:23 -3658.939683* 0.0010 FIRE: 1 13:21:23 -3658.939684* 0.0009 FIRE: 2 13:21:23 -3658.939686* 0.0009 FIRE: 3 13:21:23 -3658.939689* 0.0008 FIRE: 4 13:21:23 -3658.939693* 0.0008 FIRE: 5 13:21:23 -3658.939697* 0.0008 FIRE: 6 13:21:23 -3658.939702* 0.0008 FIRE: 7 13:21:23 -3658.939707* 0.0007 FIRE: 8 13:21:23 -3658.939713* 0.0007 FIRE: 9 13:21:23 -3658.939719* 0.0006 FIRE: 10 13:21:23 -3658.939726* 0.0005 FIRE: 11 13:21:23 -3658.939734* 0.0004 FIRE: 12 13:21:23 -3658.939740* 0.0003 FIRE: 13 13:21:23 -3658.939746* 0.0002 FIRE: 14 13:21:23 -3658.939749* 0.0002 FIRE: 15 13:21:23 -3658.939750* 0.0002 FIRE: 16 13:21:23 -3658.939750* 0.0002 FIRE: 17 13:21:23 -3658.939750* 0.0002 FIRE: 18 13:21:23 -3658.939750* 0.0001 FIRE: 19 13:21:23 -3658.939750* 0.0001 FIRE: 20 13:21:23 -3658.939750* 0.0001 Optimization terminated successfully. Current function value: 2.743005 Iterations: 201 Function evaluations: 476 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.743004902498342 Vacancy Formation Energy (unrelaxed): 2.9642448197841986 Unrelaxed Cell Volume: 12132.309475564238 Relaxed Cell Volume: 12138.89732528327 Relaxation Volume: -6.58784971903151 Relaxed Cell Vector: [20.631147605794492, -10.315573176822976, 17.86709855749872, -2.5056957668203323e-05, 1.3959867401621969e-06, 32.93092285673616] Unrelaxed Cell Vector: [20.62573804345134, -10.31286902172567, 17.862413117432002, 0.0, 0.0, 32.93016090759873] Relaxed Cell: [[ 2.06311476e+01 0.00000000e+00 0.00000000e+00] [-1.03155732e+01 1.78670986e+01 0.00000000e+00] [-2.50569577e-05 1.39598674e-06 3.29309229e+01]] Unrelaxed Cell: [[ 20.62573804 0. 0. ] [-10.31286902 17.86241312 0. ] [ 0. 0. 32.93016091]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.96424481978147, 2.9642448197828344, 2.9642448197841986] Formation Energy By Size: [2.7451095403425825, 2.7435928539366614, 2.743004902498342] Relaxation Volume By Size: [-6.797864711794318, -6.712346158750734, -6.58784971903151] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.96424482 2.96424482] Fitting Results: (array([ 2.96424482e+00, -4.04731877e-10]), 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: [2.74510954 2.74359285] Fitting Results: (array([2.74150949, 0.45000586]), 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: [-6.79786471 -6.71234616] Fitting Results: (array([ -6.59487562, -25.37363662]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.96424482 2.96424482] Fitting Results: (array([ 2.96424482e+00, -7.95772981e-10]), 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: [2.74359285 2.7430049 ] Fitting Results: (array([2.74200492, 0.34299328]), 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: [-6.71234616 -6.58784972] Fitting Results: (array([ -6.37610774, -72.62749784]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.96424482 2.96424482 2.96424482] Fitting Results: (array([ 2.96424482e+00, -5.18222735e-10]), array([1.27213235e-25]), 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: [2.74510954 2.74359285 2.7430049 ] Fitting Results: (array([2.74173159, 0.41894396]), array([9.52020742e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-6.79786471 -6.71234616 -6.58784972] Fitting Results: (array([ -6.49680251, -39.08973104]), array([0.00185631]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.96424482 2.96424482 2.96424482] Fitting Results: (array([ 2.96424482e+00, -2.89387002e-09, 1.01274173e-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: [2.74510954 2.74359285 2.7430049 ] Fitting Results: (array([ 2.74252432, -0.23094479, 2.77048473]), 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: [-6.79786471 -6.71234616 -6.58784972] Fitting Results: (array([ -6.14675432, -326.06302521, 1223.3711339 ]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.96424482 2.96424482 2.96424482] Fitting Results: (array([ 2.96424482e+00, -1.75291400e-09, 2.37412627e-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: [2.74510954 2.74359285 2.7430049 ] Fitting Results: (array([2.7423818 , 0.08117835, 6.49472655]), 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: [-6.79786471 -6.71234616 -6.58784972] Fitting Results: (array([ -6.20968818, -188.23789103, 2867.89560017]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.96424482 2.96424482 2.96424482] Fitting Results: (array([ 2.96424482e+00, -1.37634078e-09, 7.69352585e-08]), 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: [2.74510954 2.74359285 2.7430049 ] Fitting Results: (array([ 2.742289 , 0.18419477, 21.04662551]), 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: [-6.79786471 -6.71234616 -6.58784972] Fitting Results: (array([-6.25066745e+00, -1.42748623e+02, 9.29362064e+03]), 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: [[2.9642448197847084, 2.964244819786519], [2.9642448197855202], [2.9642448197884166], [2.9642448197878966], [2.9642448197875586]] Formation Energy Fits By Size: [[2.7415094934889677, 2.74200492209931], [2.7417315929319823], [2.7425243230617653], [2.7423818010835914], [2.7422889981373517]] Relaxation Volume Fits By Size: [[-6.594875618855702, -6.376107742816138], [-6.496802511240923], [-6.146754324387565], [-6.209688175609234], [-6.250667446921898]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 2.964244819786519 "source-unit" "eV" "source-std-uncert-value" 6.757921983080453e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.946534006207334 "source-unit" "angstrom" } "host-b" { "source-value" 2.946534006207334 "source-unit" "angstrom" } "host-c" { "source-value" 4.704308701085534 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.345522270573747 "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" 2.946534006207334 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.946534006207334 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.704308701085534 "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" [ "Ti" ] } } { "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" 2.74200492209931 "source-unit" "eV" "source-std-uncert-value" 0.0005237788758173932 } "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" 2.946534006207334 "source-unit" "angstrom" } "host-b" { "source-value" 2.946534006207334 "source-unit" "angstrom" } "host-c" { "source-value" 4.704308701085534 "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" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.345522270573747 "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" 2.946534006207334 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.946534006207334 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.704308701085534 "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" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -6.376107742816138 "source-unit" "angstrom^3" "source-std-uncert-value" 0.2366265754264478 } "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" 2.946534006207334 "source-unit" "angstrom" } "host-b" { "source-value" 2.946534006207334 "source-unit" "angstrom" } "host-c" { "source-value" 4.704308701085534 "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" [ "Ti" ] } } ]