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: Na bcc EAM_Dynamo_NicholAckland_2016_Na__MO_048172193005_000 [4.2905998453497896] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[21.45299923 0. 0. ] [ 0. 21.45299923 0. ] [ 0. 0. 21.45299923]] Unrelaxed Cell Vector: [21.452999226748947, 0.0, 21.452999226748947, 0.0, 0.0, 21.452999226748947] Unrelaxed Cell Energy: -277.2500068375384 Energy of Unrelaxed Cell With Vacancy: -277.2500068375384 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:13 -275.776265* 0.0614 FIRE: 1 13:20:13 -275.776759* 0.0612 FIRE: 2 13:20:13 -275.777742* 0.0607 FIRE: 3 13:20:13 -275.779200* 0.0599 FIRE: 4 13:20:13 -275.781115* 0.0589 FIRE: 5 13:20:13 -275.783462* 0.0576 FIRE: 6 13:20:13 -275.786210* 0.0561 FIRE: 7 13:20:13 -275.789322* 0.0544 FIRE: 8 13:20:13 -275.793139* 0.0522 FIRE: 9 13:20:13 -275.797738* 0.0503 FIRE: 10 13:20:13 -275.803167* 0.0480 FIRE: 11 13:20:13 -275.809424* 0.0449 FIRE: 12 13:20:13 -275.816419* 0.0409 FIRE: 13 13:20:13 -275.823931* 0.0358 FIRE: 14 13:20:13 -275.831563* 0.0292 FIRE: 15 13:20:13 -275.838712* 0.0210 FIRE: 16 13:20:13 -275.844623* 0.0175 FIRE: 17 13:20:13 -275.848612* 0.0175 FIRE: 18 13:20:13 -275.850481* 0.0157 FIRE: 19 13:20:13 -275.850828* 0.0193 FIRE: 20 13:20:13 -275.851090* 0.0189 FIRE: 21 13:20:13 -275.851597* 0.0180 FIRE: 22 13:20:13 -275.852316* 0.0168 FIRE: 23 13:20:13 -275.853201* 0.0152 FIRE: 24 13:20:13 -275.854195* 0.0134 FIRE: 25 13:20:13 -275.855240* 0.0115 FIRE: 26 13:20:13 -275.856274* 0.0093 FIRE: 27 13:20:13 -275.857340* 0.0068 FIRE: 28 13:20:13 -275.858357* 0.0054 FIRE: 29 13:20:13 -275.859234* 0.0047 FIRE: 30 13:20:13 -275.859899* 0.0054 FIRE: 31 13:20:13 -275.860352* 0.0086 FIRE: 32 13:20:13 -275.860680* 0.0109 FIRE: 33 13:20:13 -275.861023* 0.0121 FIRE: 34 13:20:13 -275.861514* 0.0119 FIRE: 35 13:20:13 -275.862203* 0.0101 FIRE: 36 13:20:13 -275.863010* 0.0072 FIRE: 37 13:20:13 -275.863729* 0.0041 FIRE: 38 13:20:13 -275.864167* 0.0034 FIRE: 39 13:20:13 -275.864300* 0.0035 FIRE: 40 13:20:13 -275.864353* 0.0033 FIRE: 41 13:20:13 -275.864448* 0.0029 FIRE: 42 13:20:13 -275.864564* 0.0024 FIRE: 43 13:20:13 -275.864678* 0.0018 FIRE: 44 13:20:13 -275.864766* 0.0012 FIRE: 45 13:20:13 -275.864814* 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.275278 Iterations: 213 Function evaluations: 432 Current VFE: 0.27527848142403855 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 9893.474273628375 Current Relaxation Volume: -20.135214574151178 Current Cell: [[2.14675733e+01 0.00000000e+00 0.00000000e+00] [7.06198821e-05 2.14675711e+01 0.00000000e+00] [3.62728181e-05 7.04437747e-05 2.14675738e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:17 -275.865728* 0.0019 FIRE: 1 13:20:17 -275.865729* 0.0019 FIRE: 2 13:20:17 -275.865731* 0.0019 FIRE: 3 13:20:17 -275.865734* 0.0019 FIRE: 4 13:20:17 -275.865738* 0.0019 FIRE: 5 13:20:17 -275.865743* 0.0019 FIRE: 6 13:20:17 -275.865749* 0.0018 FIRE: 7 13:20:17 -275.865755* 0.0018 FIRE: 8 13:20:17 -275.865763* 0.0017 FIRE: 9 13:20:17 -275.865773* 0.0017 FIRE: 10 13:20:17 -275.865785* 0.0016 FIRE: 11 13:20:17 -275.865800* 0.0015 FIRE: 12 13:20:17 -275.865817* 0.0014 FIRE: 13 13:20:17 -275.865838* 0.0013 FIRE: 14 13:20:17 -275.865862* 0.0012 FIRE: 15 13:20:17 -275.865889* 0.0010 FIRE: 16 13:20:17 -275.865920* 0.0010 Relaxation Completed. Steps: 16 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.275082 Iterations: 175 Function evaluations: 390 Current VFE: 0.2750817160292627 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 9894.960616259728 Current Relaxation Volume: -21.62155720550436 Current Cell: [[2.14686473e+01 0.00000000e+00 0.00000000e+00] [7.04652292e-05 2.14686469e+01 0.00000000e+00] [3.69426459e-05 7.18389446e-05 2.14686490e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:22 -275.865925* 0.0010 FIRE: 1 13:20:22 -275.865926* 0.0010 FIRE: 2 13:20:22 -275.865927* 0.0010 FIRE: 3 13:20:22 -275.865928* 0.0010 FIRE: 4 13:20:22 -275.865931* 0.0010 FIRE: 5 13:20:22 -275.865934* 0.0010 FIRE: 6 13:20:22 -275.865937* 0.0010 FIRE: 7 13:20:22 -275.865941* 0.0010 FIRE: 8 13:20:22 -275.865946* 0.0010 FIRE: 9 13:20:22 -275.865952* 0.0011 FIRE: 10 13:20:22 -275.865959* 0.0011 FIRE: 11 13:20:22 -275.865969* 0.0011 FIRE: 12 13:20:22 -275.865981* 0.0011 FIRE: 13 13:20:22 -275.865995* 0.0011 FIRE: 14 13:20:22 -275.866012* 0.0011 FIRE: 15 13:20:22 -275.866032* 0.0011 FIRE: 16 13:20:22 -275.866057* 0.0010 FIRE: 17 13:20:22 -275.866086* 0.0010 FIRE: 18 13:20:22 -275.866121* 0.0010 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.274878 Iterations: 163 Function evaluations: 366 Current VFE: 0.2748776292256139 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 9896.896576989966 Current Relaxation Volume: -23.557517935742 Current Cell: [[2.14700496e+01 0.00000000e+00 0.00000000e+00] [7.10834785e-05 2.14700455e+01 0.00000000e+00] [3.76185474e-05 7.18538734e-05 2.14700481e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:25 -275.866129* 0.0011 FIRE: 1 13:20:25 -275.866130* 0.0011 FIRE: 2 13:20:25 -275.866131* 0.0011 FIRE: 3 13:20:25 -275.866132* 0.0011 FIRE: 4 13:20:25 -275.866134* 0.0011 FIRE: 5 13:20:25 -275.866136* 0.0011 FIRE: 6 13:20:25 -275.866139* 0.0011 FIRE: 7 13:20:25 -275.866142* 0.0011 FIRE: 8 13:20:25 -275.866146* 0.0011 FIRE: 9 13:20:25 -275.866151* 0.0011 FIRE: 10 13:20:25 -275.866158* 0.0010 FIRE: 11 13:20:25 -275.866166* 0.0010 FIRE: 12 13:20:25 -275.866175* 0.0010 FIRE: 13 13:20:25 -275.866188* 0.0010 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.274818 Iterations: 168 Function evaluations: 376 Current VFE: 0.27481844005819767 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 9897.518630577972 Current Relaxation Volume: -24.179571523747654 Current Cell: [[2.14704983e+01 0.00000000e+00 0.00000000e+00] [7.16222719e-05 2.14704951e+01 0.00000000e+00] [3.83682823e-05 7.16950614e-05 2.14704994e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:30 -275.866188* 0.0010 FIRE: 1 13:20:30 -275.866189* 0.0010 FIRE: 2 13:20:30 -275.866190* 0.0010 FIRE: 3 13:20:30 -275.866191* 0.0010 FIRE: 4 13:20:30 -275.866193* 0.0010 FIRE: 5 13:20:30 -275.866195* 0.0010 FIRE: 6 13:20:30 -275.866198* 0.0010 FIRE: 7 13:20:30 -275.866201* 0.0010 FIRE: 8 13:20:30 -275.866205* 0.0010 FIRE: 9 13:20:30 -275.866210* 0.0010 FIRE: 10 13:20:30 -275.866216* 0.0010 FIRE: 11 13:20:30 -275.866224* 0.0010 FIRE: 12 13:20:30 -275.866233* 0.0010 FIRE: 13 13:20:30 -275.866245* 0.0010 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.274761 Iterations: 165 Function evaluations: 371 Current VFE: 0.2747608335328664 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 9898.132135509593 Current Relaxation Volume: -24.793076455369373 Current Cell: [[2.14709416e+01 0.00000000e+00 0.00000000e+00] [7.24548721e-05 2.14709380e+01 0.00000000e+00] [3.91027889e-05 7.12864650e-05 2.14709439e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:34 -275.866246* 0.0010 FIRE: 1 13:20:34 -275.866246* 0.0010 FIRE: 2 13:20:34 -275.866247* 0.0010 FIRE: 3 13:20:34 -275.866249* 0.0010 FIRE: 4 13:20:34 -275.866250* 0.0010 FIRE: 5 13:20:34 -275.866253* 0.0010 FIRE: 6 13:20:34 -275.866255* 0.0010 FIRE: 7 13:20:34 -275.866258* 0.0010 FIRE: 8 13:20:34 -275.866262* 0.0010 FIRE: 9 13:20:34 -275.866267* 0.0010 FIRE: 10 13:20:34 -275.866273* 0.0010 FIRE: 11 13:20:34 -275.866281* 0.0010 FIRE: 12 13:20:34 -275.866290* 0.0010 FIRE: 13 13:20:34 -275.866302* 0.0010 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.274704 Iterations: 179 Function evaluations: 394 Current VFE: 0.2747042050749542 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 9898.747339361791 Current Relaxation Volume: -25.40828030756711 Current Cell: [[2.14713851e+01 0.00000000e+00 0.00000000e+00] [7.20601166e-05 2.14713830e+01 0.00000000e+00] [3.98712728e-05 7.20336938e-05 2.14713899e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:36 -275.866303* 0.0010 FIRE: 1 13:20:36 -275.866303* 0.0010 FIRE: 2 13:20:36 -275.866304* 0.0010 FIRE: 3 13:20:36 -275.866305* 0.0010 FIRE: 4 13:20:36 -275.866307* 0.0010 FIRE: 5 13:20:36 -275.866309* 0.0010 FIRE: 6 13:20:36 -275.866312* 0.0010 FIRE: 7 13:20:36 -275.866315* 0.0010 FIRE: 8 13:20:36 -275.866319* 0.0010 FIRE: 9 13:20:36 -275.866323* 0.0010 FIRE: 10 13:20:36 -275.866329* 0.0010 FIRE: 11 13:20:36 -275.866337* 0.0010 FIRE: 12 13:20:36 -275.866346* 0.0010 FIRE: 13 13:20:36 -275.866358* 0.0010 FIRE: 14 13:20:36 -275.866372* 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.274634 Iterations: 189 Function evaluations: 407 Current VFE: 0.2746335238672373 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 9899.526820783487 Current Relaxation Volume: -26.187761729263002 Current Cell: [[2.14719485e+01 0.00000000e+00 0.00000000e+00] [7.15878999e-05 2.14719451e+01 0.00000000e+00] [4.05830006e-05 7.24522766e-05 2.14719551e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:39 -275.866373* 0.0010 FIRE: 1 13:20:39 -275.866374* 0.0010 FIRE: 2 13:20:39 -275.866375* 0.0010 FIRE: 3 13:20:39 -275.866376* 0.0010 FIRE: 4 13:20:39 -275.866378* 0.0010 FIRE: 5 13:20:39 -275.866380* 0.0010 FIRE: 6 13:20:39 -275.866382* 0.0010 FIRE: 7 13:20:39 -275.866385* 0.0010 FIRE: 8 13:20:39 -275.866389* 0.0010 FIRE: 9 13:20:39 -275.866394* 0.0010 FIRE: 10 13:20:39 -275.866400* 0.0010 FIRE: 11 13:20:39 -275.866408* 0.0010 FIRE: 12 13:20:39 -275.866417* 0.0010 FIRE: 13 13:20:39 -275.866428* 0.0010 FIRE: 14 13:20:39 -275.866443* 0.0010 FIRE: 15 13:20:39 -275.866460* 0.0010 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.274545 Iterations: 175 Function evaluations: 400 Current VFE: 0.27454487731500876 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 9900.518856730867 Current Relaxation Volume: -27.17979767664292 Current Cell: [[2.14726660e+01 0.00000000e+00 0.00000000e+00] [7.20590497e-05 2.14726577e+01 0.00000000e+00] [4.16752626e-05 7.23838797e-05 2.14726767e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:43 -275.866462* 0.0011 FIRE: 1 13:20:43 -275.866462* 0.0011 FIRE: 2 13:20:43 -275.866463* 0.0011 FIRE: 3 13:20:44 -275.866465* 0.0011 FIRE: 4 13:20:44 -275.866466* 0.0011 FIRE: 5 13:20:44 -275.866468* 0.0011 FIRE: 6 13:20:44 -275.866471* 0.0011 FIRE: 7 13:20:44 -275.866474* 0.0011 FIRE: 8 13:20:44 -275.866478* 0.0011 FIRE: 9 13:20:44 -275.866483* 0.0011 FIRE: 10 13:20:44 -275.866489* 0.0011 FIRE: 11 13:20:44 -275.866497* 0.0010 FIRE: 12 13:20:44 -275.866506* 0.0010 FIRE: 13 13:20:44 -275.866518* 0.0010 FIRE: 14 13:20:44 -275.866532* 0.0010 FIRE: 15 13:20:44 -275.866550* 0.0010 FIRE: 16 13:20:44 -275.866571* 0.0010 FIRE: 17 13:20:44 -275.866597* 0.0010 FIRE: 18 13:20:44 -275.866629* 0.0010 FIRE: 19 13:20:44 -275.866667* 0.0010 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.274327 Iterations: 179 Function evaluations: 383 Current VFE: 0.27432691809030985 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 9902.966229008867 Current Relaxation Volume: -29.62716995464325 Current Cell: [[2.14744355e+01 0.00000000e+00 0.00000000e+00] [7.27809927e-05 2.14744128e+01 0.00000000e+00] [4.23989285e-05 7.19352105e-05 2.14744596e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:49 -275.866680* 0.0012 FIRE: 1 13:20:49 -275.866680* 0.0012 FIRE: 2 13:20:49 -275.866681* 0.0012 FIRE: 3 13:20:49 -275.866683* 0.0012 FIRE: 4 13:20:49 -275.866685* 0.0012 FIRE: 5 13:20:49 -275.866687* 0.0012 FIRE: 6 13:20:49 -275.866690* 0.0012 FIRE: 7 13:20:49 -275.866693* 0.0012 FIRE: 8 13:20:49 -275.866698* 0.0012 FIRE: 9 13:20:49 -275.866703* 0.0012 FIRE: 10 13:20:49 -275.866710* 0.0012 FIRE: 11 13:20:49 -275.866718* 0.0011 FIRE: 12 13:20:49 -275.866729* 0.0011 FIRE: 13 13:20:49 -275.866742* 0.0011 FIRE: 14 13:20:49 -275.866758* 0.0011 FIRE: 15 13:20:49 -275.866778* 0.0011 FIRE: 16 13:20:49 -275.866802* 0.0011 FIRE: 17 13:20:49 -275.866832* 0.0011 FIRE: 18 13:20:49 -275.866868* 0.0011 FIRE: 19 13:20:49 -275.866912* 0.0011 FIRE: 20 13:20:49 -275.866966* 0.0011 FIRE: 21 13:20:49 -275.867031* 0.0012 FIRE: 22 13:20:49 -275.867111* 0.0012 FIRE: 23 13:20:49 -275.867210* 0.0012 FIRE: 24 13:20:49 -275.867334* 0.0013 FIRE: 25 13:20:49 -275.867491* 0.0014 FIRE: 26 13:20:49 -275.867697* 0.0015 FIRE: 27 13:20:49 -275.867967* 0.0015 FIRE: 28 13:20:49 -275.868307* 0.0014 FIRE: 29 13:20:49 -275.868704* 0.0015 FIRE: 30 13:20:49 -275.869106* 0.0014 FIRE: 31 13:20:49 -275.869419* 0.0010 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.269040 Iterations: 177 Function evaluations: 406 Current VFE: 0.2690397965243392 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 9936.788104031391 Current Relaxation Volume: -63.44904497716743 Current Cell: [[2.14988528e+01 0.00000000e+00 0.00000000e+00] [7.27576395e-05 2.14986887e+01 0.00000000e+00] [4.30323908e-05 7.30227539e-05 2.14990254e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:52 -275.871967* 0.0031 FIRE: 1 13:20:52 -275.871970* 0.0031 FIRE: 2 13:20:52 -275.871976* 0.0031 FIRE: 3 13:20:52 -275.871985* 0.0031 FIRE: 4 13:20:52 -275.871997* 0.0031 FIRE: 5 13:20:52 -275.872012* 0.0031 FIRE: 6 13:20:52 -275.872029* 0.0031 FIRE: 7 13:20:52 -275.872050* 0.0031 FIRE: 8 13:20:52 -275.872075* 0.0030 FIRE: 9 13:20:52 -275.872107* 0.0030 FIRE: 10 13:20:52 -275.872147* 0.0030 FIRE: 11 13:20:52 -275.872196* 0.0030 FIRE: 12 13:20:52 -275.872256* 0.0030 FIRE: 13 13:20:52 -275.872328* 0.0029 FIRE: 14 13:20:52 -275.872416* 0.0029 FIRE: 15 13:20:52 -275.872521* 0.0029 FIRE: 16 13:20:52 -275.872648* 0.0028 FIRE: 17 13:20:52 -275.872798* 0.0028 FIRE: 18 13:20:52 -275.872976* 0.0027 FIRE: 19 13:20:52 -275.873186* 0.0027 FIRE: 20 13:20:52 -275.873432* 0.0027 FIRE: 21 13:20:52 -275.873717* 0.0027 FIRE: 22 13:20:52 -275.874046* 0.0026 FIRE: 23 13:20:52 -275.874421* 0.0026 FIRE: 24 13:20:52 -275.874851* 0.0027 FIRE: 25 13:20:52 -275.875349* 0.0027 FIRE: 26 13:20:52 -275.875944* 0.0028 FIRE: 27 13:20:52 -275.876701* 0.0031 FIRE: 28 13:20:52 -275.877763* 0.0038 FIRE: 29 13:20:52 -275.879369* 0.0049 FIRE: 30 13:20:52 -275.881687* 0.0078 FIRE: 31 13:20:52 -275.885200* 0.0131 FIRE: 32 13:20:52 -275.892067* 0.0246 FIRE: 33 13:20:52 -275.907961* 0.0362 FIRE: 34 13:20:52 -275.925735* 0.0302 FIRE: 35 13:20:52 -275.927235* 0.0691 FIRE: 36 13:20:52 -275.933073* 0.0383 FIRE: 37 13:20:52 -275.936772* 0.0137 FIRE: 38 13:20:52 -275.936471* 0.0286 FIRE: 39 13:20:52 -275.936968* 0.0264 FIRE: 40 13:20:52 -275.937829* 0.0221 FIRE: 41 13:20:52 -275.938831* 0.0158 FIRE: 42 13:20:52 -275.939725* 0.0087 FIRE: 43 13:20:52 -275.940342* 0.0061 FIRE: 44 13:20:52 -275.940704* 0.0086 FIRE: 45 13:20:52 -275.941015* 0.0143 FIRE: 46 13:20:52 -275.941559* 0.0170 FIRE: 47 13:20:52 -275.942511* 0.0157 FIRE: 48 13:20:52 -275.943791* 0.0098 FIRE: 49 13:20:52 -275.945003* 0.0051 FIRE: 50 13:20:52 -275.945825* 0.0094 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.180768 Iterations: 200 Function evaluations: 427 Current VFE: 0.18076788412906808 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 10014.939598892355 Current Relaxation Volume: -141.60053983813123 Current Cell: [[2.15549397e+01 0.00000000e+00 0.00000000e+00] [7.34499089e-05 2.15548381e+01 0.00000000e+00] [4.40167464e-05 7.20969131e-05 2.15554333e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:57 -275.960239* 0.0114 FIRE: 1 13:20:57 -275.960277* 0.0113 FIRE: 2 13:20:57 -275.960351* 0.0113 FIRE: 3 13:20:57 -275.960463* 0.0112 FIRE: 4 13:20:57 -275.960609* 0.0111 FIRE: 5 13:20:57 -275.960789* 0.0110 FIRE: 6 13:20:57 -275.961002* 0.0108 FIRE: 7 13:20:57 -275.961244* 0.0106 FIRE: 8 13:20:57 -275.961545* 0.0104 FIRE: 9 13:20:57 -275.961914* 0.0102 FIRE: 10 13:20:57 -275.962362* 0.0099 FIRE: 11 13:20:57 -275.962900* 0.0095 FIRE: 12 13:20:57 -275.963540* 0.0092 FIRE: 13 13:20:57 -275.964296* 0.0089 FIRE: 14 13:20:57 -275.965184* 0.0085 FIRE: 15 13:20:57 -275.966221* 0.0083 FIRE: 16 13:20:57 -275.967426* 0.0082 FIRE: 17 13:20:57 -275.968820* 0.0083 FIRE: 18 13:20:57 -275.970423* 0.0086 FIRE: 19 13:20:57 -275.972260* 0.0093 FIRE: 20 13:20:57 -275.974378* 0.0102 FIRE: 21 13:20:57 -275.976875* 0.0111 FIRE: 22 13:20:57 -275.979937* 0.0118 FIRE: 23 13:20:57 -275.983863* 0.0117 FIRE: 24 13:20:57 -275.989071* 0.0126 FIRE: 25 13:20:57 -275.995953* 0.0123 FIRE: 26 13:20:57 -276.004555* 0.0154 FIRE: 27 13:20:57 -276.013681* 0.0149 FIRE: 28 13:20:57 -276.020709* 0.0164 FIRE: 29 13:20:57 -276.026260* 0.0183 FIRE: 30 13:20:57 -276.032068* 0.0179 FIRE: 31 13:20:57 -276.037764* 0.0170 FIRE: 32 13:20:57 -276.041262* 0.0277 FIRE: 33 13:20:57 -276.043512* 0.0215 FIRE: 34 13:20:57 -276.046870* 0.0117 FIRE: 35 13:20:57 -276.050045* 0.0090 FIRE: 36 13:20:57 -276.052516* 0.0086 FIRE: 37 13:20:57 -276.054469* 0.0092 FIRE: 38 13:20:57 -276.056198* 0.0095 FIRE: 39 13:20:57 -276.057950* 0.0096 FIRE: 40 13:20:57 -276.060343* 0.0114 FIRE: 41 13:20:57 -276.063986* 0.0121 FIRE: 42 13:20:57 -276.069250* 0.0109 FIRE: 43 13:20:57 -276.076117* 0.0097 FIRE: 44 13:20:57 -276.084556* 0.0119 FIRE: 45 13:20:57 -276.092987* 0.0132 FIRE: 46 13:20:57 -276.101630* 0.0148 FIRE: 47 13:20:57 -276.110432* 0.0135 FIRE: 48 13:20:57 -276.120035* 0.0156 FIRE: 49 13:20:57 -276.130870* 0.0139 FIRE: 50 13:20:57 -276.141671* 0.0109 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.059280 Iterations: 201 Function evaluations: 431 Current VFE: -0.05927970215941514 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 10150.989122531495 Current Relaxation Volume: -277.65006347727103 Current Cell: [[2.15960152e+01 0.00000000e+00 0.00000000e+00] [7.30246948e-05 2.17639702e+01 0.00000000e+00] [4.51354573e-05 7.22452643e-05 2.15971585e+01]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:03 -276.200287* 0.0228 FIRE: 1 13:21:03 -276.200457* 0.0227 FIRE: 2 13:21:03 -276.200793* 0.0224 FIRE: 3 13:21:03 -276.201288* 0.0221 FIRE: 4 13:21:03 -276.201930* 0.0216 FIRE: 5 13:21:03 -276.202708* 0.0210 FIRE: 6 13:21:03 -276.203603* 0.0204 FIRE: 7 13:21:03 -276.204600* 0.0196 FIRE: 8 13:21:03 -276.205801* 0.0186 FIRE: 9 13:21:03 -276.207219* 0.0174 FIRE: 10 13:21:03 -276.208863* 0.0160 FIRE: 11 13:21:03 -276.210737* 0.0142 FIRE: 12 13:21:03 -276.212842* 0.0134 FIRE: 13 13:21:03 -276.215189* 0.0132 FIRE: 14 13:21:03 -276.217808* 0.0132 FIRE: 15 13:21:03 -276.220767* 0.0132 FIRE: 16 13:21:03 -276.224174* 0.0134 FIRE: 17 13:21:03 -276.228173* 0.0137 FIRE: 18 13:21:03 -276.232912* 0.0137 FIRE: 19 13:21:03 -276.238526* 0.0137 FIRE: 20 13:21:04 -276.245164* 0.0137 FIRE: 21 13:21:04 -276.253032* 0.0137 FIRE: 22 13:21:04 -276.262360* 0.0142 FIRE: 23 13:21:04 -276.273428* 0.0160 FIRE: 24 13:21:04 -276.287071* 0.0202 FIRE: 25 13:21:04 -276.302748* 0.0242 FIRE: 26 13:21:04 -276.320175* 0.0258 FIRE: 27 13:21:04 -276.339369* 0.0242 FIRE: 28 13:21:04 -276.360517* 0.0214 FIRE: 29 13:21:04 -276.384069* 0.0254 FIRE: 30 13:21:04 -276.410009* 0.0265 FIRE: 31 13:21:04 -276.437236* 0.0250 FIRE: 32 13:21:04 -276.463806* 0.0255 FIRE: 33 13:21:04 -276.487790* 0.0227 FIRE: 34 13:21:04 -276.507691* 0.0212 FIRE: 35 13:21:04 -276.522925* 0.0230 FIRE: 36 13:21:04 -276.534247* 0.0294 FIRE: 37 13:21:04 -276.543928* 0.0376 FIRE: 38 13:21:04 -276.554998* 0.0438 FIRE: 39 13:21:04 -276.569894* 0.0446 FIRE: 40 13:21:04 -276.588874* 0.0479 FIRE: 41 13:21:04 -276.609602* 0.0462 FIRE: 42 13:21:04 -276.627855* 0.0347 FIRE: 43 13:21:04 -276.640052* 0.0360 FIRE: 44 13:21:04 -276.645693* 0.0462 FIRE: 45 13:21:04 -276.654060* 0.0344 FIRE: 46 13:21:04 -276.665571* 0.0359 FIRE: 47 13:21:04 -276.676285* 0.0404 FIRE: 48 13:21:04 -276.687594* 0.0466 FIRE: 49 13:21:04 -276.703566* 0.0492 FIRE: 50 13:21:04 -276.725571* 0.0422 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.663218 Iterations: 532 Function evaluations: 932 Current VFE: -0.6632177894751976 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 10212.553551220497 Current Relaxation Volume: -339.214492166273 Current Cell: [[21.51245427 0. 0. ] [ 0.10843032 22.06965969 0. ] [-0.02226672 0.06273395 21.51041306]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:16 -276.804225* 0.0432 FIRE: 1 13:21:16 -276.804825* 0.0431 FIRE: 2 13:21:16 -276.806012* 0.0430 FIRE: 3 13:21:16 -276.807759* 0.0428 FIRE: 4 13:21:16 -276.810030* 0.0425 FIRE: 5 13:21:16 -276.812774* 0.0421 FIRE: 6 13:21:16 -276.815937* 0.0416 FIRE: 7 13:21:16 -276.819458* 0.0411 FIRE: 8 13:21:16 -276.823691* 0.0403 FIRE: 9 13:21:16 -276.828678* 0.0392 FIRE: 10 13:21:16 -276.834432* 0.0378 FIRE: 11 13:21:16 -276.840921* 0.0358 FIRE: 12 13:21:16 -276.848069* 0.0332 FIRE: 13 13:21:16 -276.855748* 0.0295 FIRE: 14 13:21:16 -276.863776* 0.0259 FIRE: 15 13:21:16 -276.871879* 0.0216 FIRE: 16 13:21:16 -276.879640* 0.0154 FIRE: 17 13:21:16 -276.886455* 0.0145 FIRE: 18 13:21:16 -276.891652* 0.0152 FIRE: 19 13:21:16 -276.894961* 0.0246 FIRE: 20 13:21:16 -276.897088* 0.0316 FIRE: 21 13:21:16 -276.899593* 0.0333 FIRE: 22 13:21:16 -276.903919* 0.0289 FIRE: 23 13:21:16 -276.910260* 0.0195 FIRE: 24 13:21:16 -276.917266* 0.0178 FIRE: 25 13:21:16 -276.923031* 0.0176 FIRE: 26 13:21:16 -276.927013* 0.0194 FIRE: 27 13:21:16 -276.928463* 0.0181 FIRE: 28 13:21:16 -276.931051* 0.0170 FIRE: 29 13:21:16 -276.934265* 0.0171 FIRE: 30 13:21:16 -276.937585* 0.0174 FIRE: 31 13:21:16 -276.940681* 0.0179 FIRE: 32 13:21:16 -276.943522* 0.0185 FIRE: 33 13:21:16 -276.946327* 0.0192 FIRE: 34 13:21:16 -276.949742* 0.0204 FIRE: 35 13:21:16 -276.954203* 0.0214 FIRE: 36 13:21:16 -276.960038* 0.0205 FIRE: 37 13:21:16 -276.967223* 0.0157 FIRE: 38 13:21:16 -276.975368* 0.0173 FIRE: 39 13:21:16 -276.983920* 0.0175 FIRE: 40 13:21:16 -276.992833* 0.0228 FIRE: 41 13:21:16 -277.003534* 0.0354 FIRE: 42 13:21:16 -277.020986* 0.0454 FIRE: 43 13:21:16 -277.047037* 0.0490 FIRE: 44 13:21:16 -277.072493* 0.0398 FIRE: 45 13:21:16 -277.086997* 0.0320 FIRE: 46 13:21:16 -277.087503* 0.0508 FIRE: 47 13:21:16 -277.093319* 0.0369 FIRE: 48 13:21:16 -277.099713* 0.0125 FIRE: 49 13:21:16 -277.102622* 0.0128 FIRE: 50 13:21:16 -277.103874* 0.0244 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -1.1301833974794704 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 10254.005253953897 Current Relaxation Volume: -380.6661948996734 Current Cell: [[21.35515642 0. 0. ] [ 0.15591174 22.4885441 0. ] [ 0.06747975 0.14556428 21.35155151]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:31 -277.271190* 0.0456 FIRE: 1 13:21:31 -277.272096* 0.0453 FIRE: 2 13:21:31 -277.273890* 0.0447 FIRE: 3 13:21:31 -277.276534* 0.0438 FIRE: 4 13:21:31 -277.279977* 0.0427 FIRE: 5 13:21:31 -277.284153* 0.0412 FIRE: 6 13:21:31 -277.288984* 0.0395 FIRE: 7 13:21:31 -277.294390* 0.0374 FIRE: 8 13:21:31 -277.300935* 0.0348 FIRE: 9 13:21:31 -277.308728* 0.0322 FIRE: 10 13:21:31 -277.317860* 0.0333 FIRE: 11 13:21:31 -277.328415* 0.0348 FIRE: 12 13:21:31 -277.340518* 0.0367 FIRE: 13 13:21:31 -277.354419* 0.0391 FIRE: 14 13:21:31 -277.370641* 0.0423 FIRE: 15 13:21:31 -277.390152* 0.0463 FIRE: 16 13:21:31 -277.414434* 0.0508 FIRE: 17 13:21:31 -277.445410* 0.0557 FIRE: 18 13:21:31 -277.485388* 0.0600 FIRE: 19 13:21:31 -277.533360* 0.0595 FIRE: 20 13:21:31 -277.580993* 0.0607 FIRE: 21 13:21:31 -277.625408* 0.0576 FIRE: 22 13:21:31 -277.663392* 0.0478 FIRE: 23 13:21:31 -277.692705* 0.0373 FIRE: 24 13:21:31 -277.713244* 0.0393 FIRE: 25 13:21:31 -277.726520* 0.0497 FIRE: 26 13:21:31 -277.734916* 0.0506 FIRE: 27 13:21:31 -277.741347* 0.0491 FIRE: 28 13:21:31 -277.748047* 0.0435 FIRE: 29 13:21:31 -277.759264* 0.0326 FIRE: 30 13:21:31 -277.771673* 0.0271 FIRE: 31 13:21:31 -277.782524* 0.0275 FIRE: 32 13:21:31 -277.790934* 0.0289 FIRE: 33 13:21:31 -277.797715* 0.0286 FIRE: 34 13:21:31 -277.804069* 0.0260 FIRE: 35 13:21:31 -277.811290* 0.0219 FIRE: 36 13:21:31 -277.819179* 0.0236 FIRE: 37 13:21:31 -277.827085* 0.0244 FIRE: 38 13:21:31 -277.834668* 0.0249 FIRE: 39 13:21:31 -277.842172* 0.0246 FIRE: 40 13:21:31 -277.850243* 0.0287 FIRE: 41 13:21:31 -277.859159* 0.0250 FIRE: 42 13:21:31 -277.867771* 0.0295 FIRE: 43 13:21:31 -277.875088* 0.0362 FIRE: 44 13:21:31 -277.885476* 0.0457 FIRE: 45 13:21:31 -277.905455* 0.0595 FIRE: 46 13:21:31 -277.931533* 0.0585 FIRE: 47 13:21:31 -277.954519* 0.0384 FIRE: 48 13:21:31 -277.967214* 0.0275 FIRE: 49 13:21:31 -277.966798* 0.0506 FIRE: 50 13:21:31 -277.971480* 0.0345 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.082337 Iterations: 706 Function evaluations: 1173 Current VFE: -2.0823371932574446 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 10321.086503606215 Current Relaxation Volume: -447.74744455199107 Current Cell: [[ 2.12198764e+01 0.00000000e+00 0.00000000e+00] [ 2.02859334e-01 2.29223843e+01 0.00000000e+00] [-1.97559378e-03 1.87829574e-01 2.12188957e+01]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:43 -278.223344* 0.0546 FIRE: 1 13:21:43 -278.223999* 0.0543 FIRE: 2 13:21:43 -278.225291* 0.0538 FIRE: 3 13:21:43 -278.227183* 0.0531 FIRE: 4 13:21:43 -278.229624* 0.0523 FIRE: 5 13:21:43 -278.232547* 0.0514 FIRE: 6 13:21:43 -278.235877* 0.0502 FIRE: 7 13:21:43 -278.239528* 0.0488 FIRE: 8 13:21:43 -278.243836* 0.0470 FIRE: 9 13:21:44 -278.248786* 0.0446 FIRE: 10 13:21:44 -278.254306* 0.0415 FIRE: 11 13:21:44 -278.260253* 0.0374 FIRE: 12 13:21:44 -278.266411* 0.0326 FIRE: 13 13:21:44 -278.272497* 0.0276 FIRE: 14 13:21:44 -278.278181* 0.0256 FIRE: 15 13:21:44 -278.283092* 0.0250 FIRE: 16 13:21:44 -278.286795* 0.0235 FIRE: 17 13:21:44 -278.288812* 0.0203 FIRE: 18 13:21:44 -278.288789* 0.0229 FIRE: 19 13:21:44 -278.288982* 0.0224 FIRE: 20 13:21:44 -278.289353* 0.0213 FIRE: 21 13:21:44 -278.289870* 0.0197 FIRE: 22 13:21:44 -278.290490* 0.0177 FIRE: 23 13:21:44 -278.291163* 0.0153 FIRE: 24 13:21:44 -278.291837* 0.0126 FIRE: 25 13:21:44 -278.292461* 0.0100 FIRE: 26 13:21:44 -278.293042* 0.0070 FIRE: 27 13:21:44 -278.293507* 0.0049 FIRE: 28 13:21:44 -278.293779* 0.0044 FIRE: 29 13:21:44 -278.293826* 0.0059 FIRE: 30 13:21:44 -278.293832* 0.0058 FIRE: 31 13:21:44 -278.293844* 0.0056 FIRE: 32 13:21:44 -278.293861* 0.0054 FIRE: 33 13:21:44 -278.293882* 0.0051 FIRE: 34 13:21:44 -278.293906* 0.0047 FIRE: 35 13:21:44 -278.293932* 0.0042 FIRE: 36 13:21:44 -278.293958* 0.0037 FIRE: 37 13:21:44 -278.293986* 0.0031 FIRE: 38 13:21:44 -278.294014* 0.0024 FIRE: 39 13:21:44 -278.294039* 0.0017 FIRE: 40 13:21:44 -278.294059* 0.0014 FIRE: 41 13:21:44 -278.294070* 0.0014 FIRE: 42 13:21:44 -278.294075* 0.0016 FIRE: 43 13:21:44 -278.294075* 0.0015 FIRE: 44 13:21:44 -278.294076* 0.0015 FIRE: 45 13:21:44 -278.294078* 0.0015 FIRE: 46 13:21:44 -278.294080* 0.0014 FIRE: 47 13:21:44 -278.294082* 0.0013 FIRE: 48 13:21:44 -278.294085* 0.0013 FIRE: 49 13:21:44 -278.294087* 0.0012 FIRE: 50 13:21:44 -278.294090* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.157172 Iterations: 295 Function evaluations: 560 Current VFE: -2.157172317031325 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 10332.010840958668 Current Relaxation Volume: -458.6717819044443 Current Cell: [[ 2.12060908e+01 0.00000000e+00 0.00000000e+00] [ 2.03626058e-01 2.29763339e+01 0.00000000e+00] [-2.02766269e-03 1.87958239e-01 2.12052551e+01]] ========== Loop: 16 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:50 -278.298179* 0.0026 FIRE: 1 13:21:50 -278.298185* 0.0025 FIRE: 2 13:21:50 -278.298196* 0.0025 FIRE: 3 13:21:50 -278.298212* 0.0024 FIRE: 4 13:21:50 -278.298232* 0.0023 FIRE: 5 13:21:50 -278.298255* 0.0022 FIRE: 6 13:21:50 -278.298281* 0.0021 FIRE: 7 13:21:50 -278.298308* 0.0020 FIRE: 8 13:21:50 -278.298338* 0.0018 FIRE: 9 13:21:50 -278.298369* 0.0016 FIRE: 10 13:21:50 -278.298401* 0.0014 FIRE: 11 13:21:50 -278.298431* 0.0012 FIRE: 12 13:21:50 -278.298459* 0.0009 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.157468 Iterations: 383 Function evaluations: 701 Current VFE: -2.1574679017774656 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 10332.874882544542 Current Relaxation Volume: -459.53582349031785 Current Cell: [[ 2.12056056e+01 0.00000000e+00 0.00000000e+00] [ 2.03925606e-01 2.29793102e+01 0.00000000e+00] [-5.09102178e-03 1.88232599e-01 2.12047670e+01]] ========== Loop: 17 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:55 -278.298475* 0.0010 FIRE: 1 13:21:55 -278.298476* 0.0010 FIRE: 2 13:21:55 -278.298478* 0.0010 FIRE: 3 13:21:55 -278.298480* 0.0010 FIRE: 4 13:21:55 -278.298484* 0.0010 FIRE: 5 13:21:55 -278.298488* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.157482 Iterations: 194 Function evaluations: 405 Current VFE: -2.157481554616993 Energy of Supercell: -277.2500068375384 Unrelaxed Cell Volume: 9873.339059054224 Current Relaxed Cell Volume: 10332.928992250881 Current Relaxation Volume: -459.5899331966575 Current Cell: [[ 2.12056164e+01 0.00000000e+00 0.00000000e+00] [ 2.03952617e-01 2.29794069e+01 0.00000000e+00] [-5.09225437e-03 1.88255326e-01 2.12047779e+01]] ========== Loop: 18 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:01 -278.298488* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.157482 Iterations: 219 Function evaluations: 426 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:08 -278.298488* 0.0010 FIRE: 1 13:22:08 -278.298489* 0.0010 FIRE: 2 13:22:08 -278.298491* 0.0010 FIRE: 3 13:22:08 -278.298493* 0.0010 FIRE: 4 13:22:08 -278.298496* 0.0010 FIRE: 5 13:22:08 -278.298500* 0.0009 FIRE: 6 13:22:08 -278.298504* 0.0009 FIRE: 7 13:22:08 -278.298509* 0.0009 FIRE: 8 13:22:08 -278.298515* 0.0009 FIRE: 9 13:22:08 -278.298521* 0.0008 FIRE: 10 13:22:08 -278.298529* 0.0008 FIRE: 11 13:22:08 -278.298538* 0.0007 FIRE: 12 13:22:08 -278.298547* 0.0007 FIRE: 13 13:22:08 -278.298557* 0.0006 FIRE: 14 13:22:08 -278.298567* 0.0005 FIRE: 15 13:22:08 -278.298577* 0.0005 FIRE: 16 13:22:08 -278.298586* 0.0004 FIRE: 17 13:22:08 -278.298592* 0.0003 FIRE: 18 13:22:08 -278.298596* 0.0003 FIRE: 19 13:22:08 -278.298598* 0.0003 FIRE: 20 13:22:08 -278.298598* 0.0003 Optimization terminated successfully. Current function value: -2.157600 Iterations: 343 Function evaluations: 683 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -2.157599623670535 Vacancy Formation Energy (unrelaxed): 0.3647422261970519 Unrelaxed Cell Volume: 9873.339059054224 Relaxed Cell Volume: 10332.928992250881 Relaxation Volume: -459.5899331966575 Relaxed Cell Vector: [21.20561388105503, 0.20436120138370886, 22.98165024163486, -0.005149431056634859, 0.18861372322808323, 21.204775601959554] Unrelaxed Cell Vector: [21.452999226748947, 0.0, 21.452999226748947, 0.0, 0.0, 21.452999226748947] Relaxed Cell: [[ 2.12056139e+01 0.00000000e+00 0.00000000e+00] [ 2.04361201e-01 2.29816502e+01 0.00000000e+00] [-5.14943106e-03 1.88613723e-01 2.12047756e+01]] Unrelaxed Cell: [[21.45299923 0. 0. ] [ 0. 21.45299923 0. ] [ 0. 0. 21.45299923]] Supercell Size: 6 Unrelaxed Cell: [[25.74359907 0. 0. ] [ 0. 25.74359907 0. ] [ 0. 0. 25.74359907]] Unrelaxed Cell Vector: [25.74359907209874, 0.0, 25.74359907209874, 0.0, 0.0, 25.74359907209874] Unrelaxed Cell Energy: -479.08801181520414 Energy of Unrelaxed Cell With Vacancy: -479.08801181520414 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:18 -477.614270* 0.0614 FIRE: 1 13:22:18 -477.614764* 0.0612 FIRE: 2 13:22:18 -477.615747* 0.0607 FIRE: 3 13:22:18 -477.617205* 0.0599 FIRE: 4 13:22:18 -477.619120* 0.0589 FIRE: 5 13:22:18 -477.621467* 0.0576 FIRE: 6 13:22:18 -477.624215* 0.0561 FIRE: 7 13:22:18 -477.627327* 0.0544 FIRE: 8 13:22:18 -477.631144* 0.0522 FIRE: 9 13:22:18 -477.635743* 0.0503 FIRE: 10 13:22:18 -477.641172* 0.0480 FIRE: 11 13:22:18 -477.647429* 0.0449 FIRE: 12 13:22:18 -477.654424* 0.0409 FIRE: 13 13:22:18 -477.661936* 0.0358 FIRE: 14 13:22:18 -477.669568* 0.0292 FIRE: 15 13:22:18 -477.676720* 0.0210 FIRE: 16 13:22:18 -477.682635* 0.0175 FIRE: 17 13:22:18 -477.686630* 0.0175 FIRE: 18 13:22:18 -477.688511* 0.0157 FIRE: 19 13:22:18 -477.688874* 0.0193 FIRE: 20 13:22:18 -477.689137* 0.0189 FIRE: 21 13:22:18 -477.689644* 0.0180 FIRE: 22 13:22:18 -477.690363* 0.0168 FIRE: 23 13:22:18 -477.691248* 0.0151 FIRE: 24 13:22:18 -477.692244* 0.0134 FIRE: 25 13:22:18 -477.693290* 0.0114 FIRE: 26 13:22:18 -477.694328* 0.0092 FIRE: 27 13:22:18 -477.695401* 0.0067 FIRE: 28 13:22:18 -477.696430* 0.0056 FIRE: 29 13:22:18 -477.697328* 0.0048 FIRE: 30 13:22:18 -477.698032* 0.0054 FIRE: 31 13:22:18 -477.698549* 0.0086 FIRE: 32 13:22:18 -477.698975* 0.0110 FIRE: 33 13:22:18 -477.699461* 0.0123 FIRE: 34 13:22:18 -477.700152* 0.0121 FIRE: 35 13:22:18 -477.701114* 0.0104 FIRE: 36 13:22:18 -477.702277* 0.0073 FIRE: 37 13:22:18 -477.703438* 0.0044 FIRE: 38 13:22:18 -477.704386* 0.0043 FIRE: 39 13:22:18 -477.705073* 0.0039 FIRE: 40 13:22:18 -477.705669* 0.0042 FIRE: 41 13:22:18 -477.706438* 0.0038 FIRE: 42 13:22:18 -477.707575* 0.0037 FIRE: 43 13:22:18 -477.709174* 0.0056 FIRE: 44 13:22:18 -477.711358* 0.0054 FIRE: 45 13:22:18 -477.714261* 0.0065 FIRE: 46 13:22:18 -477.717712* 0.0049 FIRE: 47 13:22:18 -477.721819* 0.0056 FIRE: 48 13:22:18 -477.728825* 0.0089 FIRE: 49 13:22:18 -477.739120* 0.0120 FIRE: 50 13:22:18 -477.750978* 0.0202 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.202555 Iterations: 207 Function evaluations: 450 Current VFE: 0.20255506731376727 Energy of Supercell: -479.08801181520414 Unrelaxed Cell Volume: 17061.129894045713 Current Relaxed Cell Volume: 17200.20932943204 Current Relaxation Volume: -139.07943538632753 Current Cell: [[ 2.58133623e+01 0.00000000e+00 0.00000000e+00] [ 1.13263893e-04 2.58133611e+01 0.00000000e+00] [ 6.46323666e-05 -8.31240292e-05 2.58133636e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:25 -477.776457* 0.0131 FIRE: 1 13:22:25 -477.776543* 0.0131 FIRE: 2 13:22:25 -477.776715* 0.0130 FIRE: 3 13:22:25 -477.776972* 0.0130 FIRE: 4 13:22:25 -477.777314* 0.0129 FIRE: 5 13:22:25 -477.777740* 0.0128 FIRE: 6 13:22:25 -477.778249* 0.0127 FIRE: 7 13:22:25 -477.778842* 0.0127 FIRE: 8 13:22:25 -477.779593* 0.0132 FIRE: 9 13:22:25 -477.780538* 0.0137 FIRE: 10 13:22:25 -477.781723* 0.0143 FIRE: 11 13:22:25 -477.783204* 0.0152 FIRE: 12 13:22:25 -477.785053* 0.0162 FIRE: 13 13:22:25 -477.787367* 0.0175 FIRE: 14 13:22:25 -477.790277* 0.0193 FIRE: 15 13:22:25 -477.793977* 0.0215 FIRE: 16 13:22:25 -477.798758* 0.0245 FIRE: 17 13:22:25 -477.805090* 0.0286 FIRE: 18 13:22:25 -477.813781* 0.0345 FIRE: 19 13:22:25 -477.826146* 0.0401 FIRE: 20 13:22:25 -477.843413* 0.0405 FIRE: 21 13:22:25 -477.864926* 0.0261 FIRE: 22 13:22:25 -477.883628* 0.0192 FIRE: 23 13:22:25 -477.892687* 0.0679 FIRE: 24 13:22:25 -477.905685* 0.0845 FIRE: 25 13:22:25 -477.926925* 0.0397 FIRE: 26 13:22:25 -477.939797* 0.0203 FIRE: 27 13:22:25 -477.947796* 0.0424 FIRE: 28 13:22:25 -477.959977* 0.0394 FIRE: 29 13:22:25 -477.971596* 0.0159 FIRE: 30 13:22:25 -477.977948* 0.0261 FIRE: 31 13:22:25 -477.987864* 0.0329 FIRE: 32 13:22:25 -478.000508* 0.0125 FIRE: 33 13:22:25 -478.006694* 0.0236 FIRE: 34 13:22:25 -478.011267* 0.0295 FIRE: 35 13:22:25 -478.018777* 0.0105 FIRE: 36 13:22:25 -478.025660* 0.0260 FIRE: 37 13:22:25 -478.035686* 0.0343 FIRE: 38 13:22:25 -478.049490* 0.0129 FIRE: 39 13:22:25 -478.060096* 0.0199 FIRE: 40 13:22:25 -478.068112* 0.0263 FIRE: 41 13:22:25 -478.073374* 0.0111 FIRE: 42 13:22:25 -478.072707* 0.0178 FIRE: 43 13:22:25 -478.074994* 0.0088 FIRE: 44 13:22:25 -478.077497* 0.0065 FIRE: 45 13:22:25 -478.079098* 0.0129 FIRE: 46 13:22:25 -478.080006* 0.0096 FIRE: 47 13:22:25 -478.080244* 0.0045 FIRE: 48 13:22:25 -478.080354* 0.0043 FIRE: 49 13:22:25 -478.080555* 0.0040 FIRE: 50 13:22:25 -478.080813* 0.0034 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.295313 Iterations: 207 Function evaluations: 445 Current VFE: -0.29531260395197023 Energy of Supercell: -479.08801181520414 Unrelaxed Cell Volume: 17061.129894045713 Current Relaxed Cell Volume: 17560.086218387507 Current Relaxation Volume: -498.95632434179424 Current Cell: [[ 2.59921495e+01 0.00000000e+00 0.00000000e+00] [ 1.12448842e-04 2.59921494e+01 0.00000000e+00] [ 6.53999885e-05 -8.39298462e-05 2.59921529e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:31 -478.274324* 0.0158 FIRE: 1 13:22:31 -478.274603* 0.0157 FIRE: 2 13:22:31 -478.275154* 0.0155 FIRE: 3 13:22:31 -478.275969* 0.0153 FIRE: 4 13:22:31 -478.277034* 0.0151 FIRE: 5 13:22:31 -478.278330* 0.0147 FIRE: 6 13:22:31 -478.279836* 0.0144 FIRE: 7 13:22:31 -478.281531* 0.0139 FIRE: 8 13:22:31 -478.283597* 0.0134 FIRE: 9 13:22:31 -478.286077* 0.0128 FIRE: 10 13:22:31 -478.289009* 0.0120 FIRE: 11 13:22:31 -478.292432* 0.0111 FIRE: 12 13:22:31 -478.296387* 0.0112 FIRE: 13 13:22:31 -478.300934* 0.0115 FIRE: 14 13:22:31 -478.306178* 0.0118 FIRE: 15 13:22:31 -478.312289* 0.0120 FIRE: 16 13:22:31 -478.319536* 0.0123 FIRE: 17 13:22:31 -478.328292* 0.0125 FIRE: 18 13:22:31 -478.339019* 0.0134 FIRE: 19 13:22:31 -478.352110* 0.0146 FIRE: 20 13:22:31 -478.367657* 0.0152 FIRE: 21 13:22:31 -478.385213* 0.0144 FIRE: 22 13:22:31 -478.403308* 0.0111 FIRE: 23 13:22:31 -478.417828* 0.0110 FIRE: 24 13:22:31 -478.428464* 0.0109 FIRE: 25 13:22:31 -478.435275* 0.0120 FIRE: 26 13:22:31 -478.438989* 0.0128 FIRE: 27 13:22:31 -478.440226* 0.0124 FIRE: 28 13:22:31 -478.442507* 0.0118 FIRE: 29 13:22:31 -478.445497* 0.0110 FIRE: 30 13:22:31 -478.448821* 0.0100 FIRE: 31 13:22:31 -478.452154* 0.0088 FIRE: 32 13:22:31 -478.455288* 0.0077 FIRE: 33 13:22:31 -478.458143* 0.0066 FIRE: 34 13:22:32 -478.460967* 0.0061 FIRE: 35 13:22:32 -478.463691* 0.0056 FIRE: 36 13:22:32 -478.466228* 0.0048 FIRE: 37 13:22:32 -478.468505* 0.0054 FIRE: 38 13:22:32 -478.470453* 0.0049 FIRE: 39 13:22:32 -478.471883* 0.0039 FIRE: 40 13:22:32 -478.472461* 0.0039 FIRE: 41 13:22:32 -478.472577* 0.0037 FIRE: 42 13:22:32 -478.472792* 0.0035 FIRE: 43 13:22:32 -478.473071* 0.0030 FIRE: 44 13:22:32 -478.473377* 0.0025 FIRE: 45 13:22:32 -478.473672* 0.0020 FIRE: 46 13:22:32 -478.473925* 0.0015 FIRE: 47 13:22:32 -478.474121* 0.0011 FIRE: 48 13:22:32 -478.474264* 0.0011 FIRE: 49 13:22:32 -478.474337* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.541701 Iterations: 193 Function evaluations: 422 Current VFE: -0.541701420017489 Energy of Supercell: -479.08801181520414 Unrelaxed Cell Volume: 17061.129894045713 Current Relaxed Cell Volume: 17728.95027423653 Current Relaxation Volume: -667.8203801908166 Current Cell: [[ 2.60752008e+01 0.00000000e+00 0.00000000e+00] [ 1.11240017e-04 2.60751997e+01 0.00000000e+00] [ 6.61505614e-05 -8.55274943e-05 2.60752042e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:39 -478.520713* 0.0058 FIRE: 1 13:22:39 -478.520764* 0.0058 FIRE: 2 13:22:39 -478.520864* 0.0057 FIRE: 3 13:22:39 -478.521011* 0.0056 FIRE: 4 13:22:39 -478.521199* 0.0054 FIRE: 5 13:22:39 -478.521424* 0.0052 FIRE: 6 13:22:39 -478.521678* 0.0049 FIRE: 7 13:22:39 -478.521956* 0.0046 FIRE: 8 13:22:39 -478.522280* 0.0045 FIRE: 9 13:22:39 -478.522649* 0.0043 FIRE: 10 13:22:39 -478.523054* 0.0040 FIRE: 11 13:22:39 -478.523485* 0.0040 FIRE: 12 13:22:39 -478.523923* 0.0041 FIRE: 13 13:22:39 -478.524353* 0.0042 FIRE: 14 13:22:39 -478.524760* 0.0041 FIRE: 15 13:22:39 -478.525138* 0.0038 FIRE: 16 13:22:39 -478.525485* 0.0031 FIRE: 17 13:22:39 -478.525791* 0.0029 FIRE: 18 13:22:39 -478.526031* 0.0032 FIRE: 19 13:22:39 -478.526162* 0.0031 FIRE: 20 13:22:39 -478.526158* 0.0026 FIRE: 21 13:22:39 -478.526170* 0.0025 FIRE: 22 13:22:39 -478.526192* 0.0024 FIRE: 23 13:22:39 -478.526224* 0.0022 FIRE: 24 13:22:39 -478.526263* 0.0020 FIRE: 25 13:22:39 -478.526306* 0.0019 FIRE: 26 13:22:39 -478.526351* 0.0016 FIRE: 27 13:22:39 -478.526394* 0.0014 FIRE: 28 13:22:39 -478.526440* 0.0012 FIRE: 29 13:22:39 -478.526485* 0.0011 FIRE: 30 13:22:39 -478.526528* 0.0011 FIRE: 31 13:22:39 -478.526568* 0.0011 FIRE: 32 13:22:39 -478.526604* 0.0012 FIRE: 33 13:22:39 -478.526639* 0.0014 FIRE: 34 13:22:39 -478.526677* 0.0017 FIRE: 35 13:22:39 -478.526728* 0.0019 FIRE: 36 13:22:39 -478.526804* 0.0022 FIRE: 37 13:22:39 -478.526921* 0.0026 FIRE: 38 13:22:39 -478.527091* 0.0030 FIRE: 39 13:22:39 -478.527345* 0.0035 FIRE: 40 13:22:39 -478.527742* 0.0041 FIRE: 41 13:22:39 -478.528393* 0.0046 FIRE: 42 13:22:39 -478.529446* 0.0046 FIRE: 43 13:22:39 -478.531064* 0.0046 FIRE: 44 13:22:39 -478.533296* 0.0046 FIRE: 45 13:22:39 -478.535873* 0.0069 FIRE: 46 13:22:39 -478.538469* 0.0095 FIRE: 47 13:22:39 -478.542014* 0.0104 FIRE: 48 13:22:39 -478.548195* 0.0101 FIRE: 49 13:22:39 -478.556199* 0.0092 FIRE: 50 13:22:39 -478.562614* 0.0101 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.583768 Iterations: 383 Function evaluations: 711 Current VFE: -0.5837684766790971 Energy of Supercell: -479.08801181520414 Unrelaxed Cell Volume: 17061.129894045713 Current Relaxed Cell Volume: 17738.488166266925 Current Relaxation Volume: -677.3582722212122 Current Cell: [[ 2.60791535e+01 0.00000000e+00 0.00000000e+00] [-1.44136275e-03 2.60767679e+01 0.00000000e+00] [-9.45281189e-06 -6.27829522e-04 2.60837092e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:50 -478.562780* 0.0101 FIRE: 1 13:22:50 -478.562806* 0.0101 FIRE: 2 13:22:50 -478.562858* 0.0099 FIRE: 3 13:22:50 -478.562934* 0.0098 FIRE: 4 13:22:50 -478.563034* 0.0095 FIRE: 5 13:22:50 -478.563157* 0.0093 FIRE: 6 13:22:50 -478.563301* 0.0089 FIRE: 7 13:22:50 -478.563465* 0.0086 FIRE: 8 13:22:50 -478.563665* 0.0081 FIRE: 9 13:22:50 -478.563908* 0.0075 FIRE: 10 13:22:50 -478.564198* 0.0069 FIRE: 11 13:22:50 -478.564538* 0.0066 FIRE: 12 13:22:50 -478.564930* 0.0064 FIRE: 13 13:22:50 -478.565373* 0.0063 FIRE: 14 13:22:50 -478.565865* 0.0060 FIRE: 15 13:22:50 -478.566399* 0.0056 FIRE: 16 13:22:50 -478.566965* 0.0051 FIRE: 17 13:22:50 -478.567547* 0.0043 FIRE: 18 13:22:50 -478.568124* 0.0034 FIRE: 19 13:22:50 -478.568666* 0.0025 FIRE: 20 13:22:50 -478.569146* 0.0024 FIRE: 21 13:22:50 -478.569544* 0.0025 FIRE: 22 13:22:50 -478.569865* 0.0027 FIRE: 23 13:22:50 -478.570135* 0.0028 FIRE: 24 13:22:50 -478.570404* 0.0028 FIRE: 25 13:22:50 -478.570744* 0.0027 FIRE: 26 13:22:50 -478.571241* 0.0037 FIRE: 27 13:22:50 -478.572003* 0.0048 FIRE: 28 13:22:50 -478.573247* 0.0060 FIRE: 29 13:22:50 -478.575442* 0.0070 FIRE: 30 13:22:50 -478.578987* 0.0064 FIRE: 31 13:22:50 -478.583593* 0.0090 FIRE: 32 13:22:50 -478.588527* 0.0147 FIRE: 33 13:22:50 -478.596437* 0.0224 FIRE: 34 13:22:50 -478.608828* 0.0209 FIRE: 35 13:22:50 -478.619477* 0.0091 FIRE: 36 13:22:50 -478.622627* 0.0221 FIRE: 37 13:22:50 -478.624010* 0.0160 FIRE: 38 13:22:50 -478.625662* 0.0060 FIRE: 39 13:22:50 -478.626580* 0.0044 FIRE: 40 13:22:50 -478.626904* 0.0113 FIRE: 41 13:22:50 -478.627022* 0.0106 FIRE: 42 13:22:50 -478.627234* 0.0092 FIRE: 43 13:22:50 -478.627491* 0.0072 FIRE: 44 13:22:50 -478.627746* 0.0048 FIRE: 45 13:22:50 -478.627956* 0.0027 FIRE: 46 13:22:50 -478.628110* 0.0028 FIRE: 47 13:22:50 -478.628226* 0.0031 FIRE: 48 13:22:50 -478.628355* 0.0043 FIRE: 49 13:22:50 -478.628540* 0.0051 FIRE: 50 13:22:50 -478.628808* 0.0048 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.650758 Iterations: 388 Function evaluations: 701 Current VFE: -0.65075835730363 Energy of Supercell: -479.08801181520414 Unrelaxed Cell Volume: 17061.129894045713 Current Relaxed Cell Volume: 17761.431829922985 Current Relaxation Volume: -700.3019358772726 Current Cell: [[ 2.60878840e+01 0.00000000e+00 0.00000000e+00] [-5.68411957e-03 2.60831716e+01 0.00000000e+00] [-1.78209889e-05 5.15204552e-03 2.61022967e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:59 -478.629770* 0.0051 FIRE: 1 13:22:59 -478.629777* 0.0051 FIRE: 2 13:22:59 -478.629790* 0.0049 FIRE: 3 13:22:59 -478.629809* 0.0048 FIRE: 4 13:22:59 -478.629834* 0.0046 FIRE: 5 13:22:59 -478.629863* 0.0043 FIRE: 6 13:22:59 -478.629897* 0.0040 FIRE: 7 13:22:59 -478.629934* 0.0038 FIRE: 8 13:22:59 -478.629979* 0.0038 FIRE: 9 13:22:59 -478.630030* 0.0037 FIRE: 10 13:22:59 -478.630088* 0.0036 FIRE: 11 13:22:59 -478.630152* 0.0036 FIRE: 12 13:22:59 -478.630223* 0.0035 FIRE: 13 13:22:59 -478.630299* 0.0034 FIRE: 14 13:23:00 -478.630384* 0.0033 FIRE: 15 13:23:00 -478.630481* 0.0032 FIRE: 16 13:23:00 -478.630597* 0.0032 FIRE: 17 13:23:00 -478.630741* 0.0031 FIRE: 18 13:23:00 -478.630918* 0.0031 FIRE: 19 13:23:00 -478.631130* 0.0032 FIRE: 20 13:23:00 -478.631376* 0.0033 FIRE: 21 13:23:00 -478.631652* 0.0034 FIRE: 22 13:23:00 -478.631957* 0.0034 FIRE: 23 13:23:00 -478.632296* 0.0031 FIRE: 24 13:23:00 -478.632655* 0.0025 FIRE: 25 13:23:00 -478.632999* 0.0022 FIRE: 26 13:23:00 -478.633300* 0.0020 FIRE: 27 13:23:00 -478.633551* 0.0024 FIRE: 28 13:23:00 -478.633770* 0.0026 FIRE: 29 13:23:00 -478.634036* 0.0030 FIRE: 30 13:23:00 -478.634498* 0.0032 FIRE: 31 13:23:00 -478.635326* 0.0037 FIRE: 32 13:23:00 -478.636621* 0.0049 FIRE: 33 13:23:00 -478.638508* 0.0067 FIRE: 34 13:23:00 -478.641140* 0.0071 FIRE: 35 13:23:00 -478.644403* 0.0066 FIRE: 36 13:23:00 -478.647872* 0.0079 FIRE: 37 13:23:00 -478.651450* 0.0090 FIRE: 38 13:23:00 -478.655686* 0.0087 FIRE: 39 13:23:00 -478.660779* 0.0087 FIRE: 40 13:23:00 -478.665979* 0.0079 FIRE: 41 13:23:00 -478.670586* 0.0109 FIRE: 42 13:23:00 -478.674465* 0.0128 FIRE: 43 13:23:00 -478.678180* 0.0125 FIRE: 44 13:23:00 -478.682462* 0.0135 FIRE: 45 13:23:00 -478.687412* 0.0125 FIRE: 46 13:23:00 -478.693012* 0.0107 FIRE: 47 13:23:00 -478.699552* 0.0124 FIRE: 48 13:23:00 -478.706653* 0.0110 FIRE: 49 13:23:00 -478.713118* 0.0118 FIRE: 50 13:23:00 -478.718731* 0.0146 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.758761 Iterations: 558 Function evaluations: 993 Current VFE: -0.7587613981945651 Energy of Supercell: -479.08801181520414 Unrelaxed Cell Volume: 17061.129894045713 Current Relaxed Cell Volume: 17779.612398722587 Current Relaxation Volume: -718.4825046768747 Current Cell: [[ 2.60198351e+01 0.00000000e+00 0.00000000e+00] [ 8.20547563e-04 2.60295156e+01 0.00000000e+00] [-1.91102644e-05 -2.63756811e-03 2.62513512e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:13 -478.737773* 0.0208 FIRE: 1 13:23:13 -478.737933* 0.0207 FIRE: 2 13:23:13 -478.738250* 0.0206 FIRE: 3 13:23:13 -478.738716* 0.0204 FIRE: 4 13:23:13 -478.739320* 0.0201 FIRE: 5 13:23:13 -478.740051* 0.0198 FIRE: 6 13:23:13 -478.740891* 0.0194 FIRE: 7 13:23:13 -478.741825* 0.0190 FIRE: 8 13:23:13 -478.742946* 0.0186 FIRE: 9 13:23:13 -478.744264* 0.0180 FIRE: 10 13:23:13 -478.745782* 0.0173 FIRE: 11 13:23:14 -478.747494* 0.0166 FIRE: 12 13:23:14 -478.749388* 0.0158 FIRE: 13 13:23:14 -478.751457* 0.0150 FIRE: 14 13:23:14 -478.753708* 0.0150 FIRE: 15 13:23:14 -478.756184* 0.0154 FIRE: 16 13:23:14 -478.758966* 0.0156 FIRE: 17 13:23:14 -478.762178* 0.0154 FIRE: 18 13:23:14 -478.765940* 0.0144 FIRE: 19 13:23:14 -478.770337* 0.0143 FIRE: 20 13:23:14 -478.775408* 0.0133 FIRE: 21 13:23:14 -478.781126* 0.0107 FIRE: 22 13:23:14 -478.787375* 0.0090 FIRE: 23 13:23:14 -478.793952* 0.0088 FIRE: 24 13:23:14 -478.800854* 0.0130 FIRE: 25 13:23:14 -478.808904* 0.0147 FIRE: 26 13:23:14 -478.819237* 0.0150 FIRE: 27 13:23:14 -478.830693* 0.0113 FIRE: 28 13:23:14 -478.841524* 0.0093 FIRE: 29 13:23:14 -478.850700* 0.0145 FIRE: 30 13:23:14 -478.858909* 0.0167 FIRE: 31 13:23:14 -478.867506* 0.0130 FIRE: 32 13:23:14 -478.877079* 0.0130 FIRE: 33 13:23:14 -478.887486* 0.0131 FIRE: 34 13:23:14 -478.898262* 0.0124 FIRE: 35 13:23:14 -478.908977* 0.0135 FIRE: 36 13:23:14 -478.919128* 0.0142 FIRE: 37 13:23:14 -478.928378* 0.0146 FIRE: 38 13:23:14 -478.936970* 0.0173 FIRE: 39 13:23:14 -478.945502* 0.0177 FIRE: 40 13:23:14 -478.954240* 0.0160 FIRE: 41 13:23:14 -478.962794* 0.0147 FIRE: 42 13:23:14 -478.970444* 0.0165 FIRE: 43 13:23:14 -478.976755* 0.0217 FIRE: 44 13:23:14 -478.982074* 0.0297 FIRE: 45 13:23:14 -478.987474* 0.0324 FIRE: 46 13:23:14 -478.993937* 0.0276 FIRE: 47 13:23:14 -479.001822* 0.0271 FIRE: 48 13:23:14 -479.010668* 0.0250 FIRE: 49 13:23:14 -479.019466* 0.0194 FIRE: 50 13:23:14 -479.027159* 0.0179 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.080557 Iterations: 435 Function evaluations: 796 Current VFE: -1.080556569691339 Energy of Supercell: -479.08801181520414 Unrelaxed Cell Volume: 17061.129894045713 Current Relaxed Cell Volume: 17801.017401426503 Current Relaxation Volume: -739.8875073807903 Current Cell: [[ 2.59778412e+01 0.00000000e+00 0.00000000e+00] [-1.46048014e-02 2.59241176e+01 0.00000000e+00] [-3.70762541e-04 -2.44313085e-04 2.64324722e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:23 -479.059568* 0.0283 FIRE: 1 13:23:23 -479.059916* 0.0281 FIRE: 2 13:23:23 -479.060602* 0.0276 FIRE: 3 13:23:23 -479.061607* 0.0268 FIRE: 4 13:23:23 -479.062904* 0.0259 FIRE: 5 13:23:23 -479.064459* 0.0247 FIRE: 6 13:23:23 -479.066233* 0.0233 FIRE: 7 13:23:23 -479.068181* 0.0217 FIRE: 8 13:23:23 -479.070485* 0.0198 FIRE: 9 13:23:23 -479.073141* 0.0175 FIRE: 10 13:23:23 -479.076116* 0.0152 FIRE: 11 13:23:23 -479.079350* 0.0138 FIRE: 12 13:23:23 -479.082752* 0.0123 FIRE: 13 13:23:23 -479.086223* 0.0124 FIRE: 14 13:23:23 -479.089682* 0.0125 FIRE: 15 13:23:23 -479.093099* 0.0123 FIRE: 16 13:23:23 -479.096500* 0.0115 FIRE: 17 13:23:23 -479.099943* 0.0108 FIRE: 18 13:23:23 -479.103475* 0.0121 FIRE: 19 13:23:23 -479.107134* 0.0133 FIRE: 20 13:23:23 -479.111037* 0.0162 FIRE: 21 13:23:23 -479.115466* 0.0191 FIRE: 22 13:23:23 -479.120807* 0.0212 FIRE: 23 13:23:23 -479.127409* 0.0219 FIRE: 24 13:23:23 -479.135599* 0.0204 FIRE: 25 13:23:23 -479.145495* 0.0168 FIRE: 26 13:23:23 -479.155291* 0.0162 FIRE: 27 13:23:23 -479.163749* 0.0393 FIRE: 28 13:23:23 -479.172959* 0.0423 FIRE: 29 13:23:23 -479.184347* 0.0230 FIRE: 30 13:23:23 -479.198065* 0.0266 FIRE: 31 13:23:23 -479.214807* 0.0302 FIRE: 32 13:23:23 -479.233229* 0.0265 FIRE: 33 13:23:23 -479.250159* 0.0215 FIRE: 34 13:23:23 -479.262804* 0.0137 FIRE: 35 13:23:23 -479.270045* 0.0286 FIRE: 36 13:23:23 -479.273182* 0.0388 FIRE: 37 13:23:23 -479.277088* 0.0289 FIRE: 38 13:23:23 -479.282470* 0.0133 FIRE: 39 13:23:23 -479.286938* 0.0120 FIRE: 40 13:23:23 -479.290147* 0.0134 FIRE: 41 13:23:23 -479.293177* 0.0178 FIRE: 42 13:23:23 -479.296955* 0.0175 FIRE: 43 13:23:23 -479.301912* 0.0152 FIRE: 44 13:23:23 -479.309131* 0.0213 FIRE: 45 13:23:23 -479.319732* 0.0274 FIRE: 46 13:23:23 -479.335177* 0.0256 FIRE: 47 13:23:23 -479.351364* 0.0211 FIRE: 48 13:23:23 -479.366362* 0.0276 FIRE: 49 13:23:23 -479.379533* 0.0352 FIRE: 50 13:23:23 -479.391336* 0.0355 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -1.4950447604593364 Energy of Supercell: -479.08801181520414 Unrelaxed Cell Volume: 17061.129894045713 Current Relaxed Cell Volume: 17824.397054181074 Current Relaxation Volume: -763.2671601353613 Current Cell: [[ 2.59484325e+01 0.00000000e+00 0.00000000e+00] [ 4.17188795e-03 2.57308525e+01 0.00000000e+00] [-1.08002525e-02 8.19060696e-03 2.66962060e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:39 -479.474057* 0.0372 FIRE: 1 13:23:39 -479.474487* 0.0372 FIRE: 2 13:23:39 -479.475335* 0.0370 FIRE: 3 13:23:39 -479.476575* 0.0368 FIRE: 4 13:23:39 -479.478169* 0.0364 FIRE: 5 13:23:39 -479.480071* 0.0360 FIRE: 6 13:23:39 -479.482227* 0.0355 FIRE: 7 13:23:39 -479.484579* 0.0349 FIRE: 8 13:23:39 -479.487336* 0.0341 FIRE: 9 13:23:39 -479.490479* 0.0330 FIRE: 10 13:23:39 -479.493952* 0.0316 FIRE: 11 13:23:39 -479.497665* 0.0297 FIRE: 12 13:23:39 -479.501497* 0.0273 FIRE: 13 13:23:39 -479.505328* 0.0240 FIRE: 14 13:23:39 -479.509077* 0.0199 FIRE: 15 13:23:39 -479.512730* 0.0148 FIRE: 16 13:23:39 -479.516331* 0.0145 FIRE: 17 13:23:39 -479.519926* 0.0152 FIRE: 18 13:23:39 -479.523513* 0.0143 FIRE: 19 13:23:39 -479.527099* 0.0117 FIRE: 20 13:23:39 -479.530834* 0.0153 FIRE: 21 13:23:39 -479.535076* 0.0156 FIRE: 22 13:23:39 -479.540169* 0.0124 FIRE: 23 13:23:39 -479.546150* 0.0120 FIRE: 24 13:23:39 -479.552655* 0.0115 FIRE: 25 13:23:39 -479.559035* 0.0103 FIRE: 26 13:23:39 -479.564557* 0.0111 FIRE: 27 13:23:39 -479.569017* 0.0113 FIRE: 28 13:23:39 -479.574006* 0.0141 FIRE: 29 13:23:39 -479.580954* 0.0167 FIRE: 30 13:23:39 -479.590212* 0.0183 FIRE: 31 13:23:39 -479.600755* 0.0165 FIRE: 32 13:23:39 -479.610569* 0.0150 FIRE: 33 13:23:39 -479.619295* 0.0155 FIRE: 34 13:23:39 -479.628141* 0.0168 FIRE: 35 13:23:39 -479.637982* 0.0155 FIRE: 36 13:23:39 -479.648637* 0.0190 FIRE: 37 13:23:39 -479.659219* 0.0204 FIRE: 38 13:23:39 -479.669230* 0.0203 FIRE: 39 13:23:39 -479.678467* 0.0179 FIRE: 40 13:23:39 -479.686618* 0.0195 FIRE: 41 13:23:39 -479.693581* 0.0205 FIRE: 42 13:23:39 -479.699459* 0.0339 FIRE: 43 13:23:39 -479.704544* 0.0376 FIRE: 44 13:23:39 -479.709072* 0.0333 FIRE: 45 13:23:39 -479.713590* 0.0354 FIRE: 46 13:23:39 -479.718123* 0.0297 FIRE: 47 13:23:39 -479.722922* 0.0239 FIRE: 48 13:23:39 -479.729914* 0.0163 FIRE: 49 13:23:39 -479.736148* 0.0111 FIRE: 50 13:23:39 -479.740517* 0.0125 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -1.7989836700825208 Energy of Supercell: -479.08801181520414 Unrelaxed Cell Volume: 17061.129894045713 Current Relaxed Cell Volume: 17815.515731313466 Current Relaxation Volume: -754.3858372677532 Current Cell: [[ 2.59920804e+01 0.00000000e+00 0.00000000e+00] [ 1.39128949e-02 2.55594106e+01 0.00000000e+00] [-2.44850671e-02 3.96450756e-02 2.68167733e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:58 -479.777995* 0.0172 FIRE: 1 13:23:58 -479.778168* 0.0172 FIRE: 2 13:23:58 -479.778508* 0.0171 FIRE: 3 13:23:58 -479.779008* 0.0169 FIRE: 4 13:23:58 -479.779656* 0.0168 FIRE: 5 13:23:58 -479.780436* 0.0165 FIRE: 6 13:23:58 -479.781330* 0.0163 FIRE: 7 13:23:58 -479.782320* 0.0160 FIRE: 8 13:23:58 -479.783503* 0.0157 FIRE: 9 13:23:58 -479.784888* 0.0153 FIRE: 10 13:23:58 -479.786475* 0.0149 FIRE: 11 13:23:58 -479.788257* 0.0144 FIRE: 12 13:23:58 -479.790227* 0.0139 FIRE: 13 13:23:58 -479.792380* 0.0139 FIRE: 14 13:23:58 -479.794734* 0.0143 FIRE: 15 13:23:58 -479.797334* 0.0147 FIRE: 16 13:23:58 -479.800237* 0.0148 FIRE: 17 13:23:58 -479.803485* 0.0146 FIRE: 18 13:23:58 -479.807052* 0.0137 FIRE: 19 13:23:58 -479.810812* 0.0120 FIRE: 20 13:23:58 -479.814582* 0.0088 FIRE: 21 13:23:58 -479.818200* 0.0068 FIRE: 22 13:23:58 -479.821583* 0.0077 FIRE: 23 13:23:58 -479.824699* 0.0109 FIRE: 24 13:23:58 -479.827672* 0.0150 FIRE: 25 13:23:58 -479.830860* 0.0138 FIRE: 26 13:23:58 -479.834530* 0.0080 FIRE: 27 13:23:58 -479.838512* 0.0092 FIRE: 28 13:23:58 -479.842569* 0.0119 FIRE: 29 13:23:58 -479.846575* 0.0137 FIRE: 30 13:23:58 -479.850859* 0.0113 FIRE: 31 13:23:58 -479.855731* 0.0137 FIRE: 32 13:23:58 -479.861401* 0.0137 FIRE: 33 13:23:58 -479.868025* 0.0166 FIRE: 34 13:23:58 -479.875814* 0.0204 FIRE: 35 13:23:58 -479.884672* 0.0248 FIRE: 36 13:23:58 -479.894289* 0.0230 FIRE: 37 13:23:58 -479.903858* 0.0196 FIRE: 38 13:23:58 -479.912331* 0.0167 FIRE: 39 13:23:58 -479.919338* 0.0210 FIRE: 40 13:23:58 -479.924839* 0.0236 FIRE: 41 13:23:58 -479.929370* 0.0322 FIRE: 42 13:23:58 -479.934416* 0.0298 FIRE: 43 13:23:58 -479.940544* 0.0247 FIRE: 44 13:23:58 -479.947214* 0.0256 FIRE: 45 13:23:58 -479.954897* 0.0261 FIRE: 46 13:23:58 -479.964957* 0.0245 FIRE: 47 13:23:58 -479.977393* 0.0250 FIRE: 48 13:23:58 -479.991017* 0.0268 FIRE: 49 13:23:58 -480.004926* 0.0259 FIRE: 50 13:23:58 -480.018522* 0.0269 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -2.12432939689171 Energy of Supercell: -479.08801181520414 Unrelaxed Cell Volume: 17061.129894045713 Current Relaxed Cell Volume: 17810.11062377054 Current Relaxation Volume: -748.9807297248262 Current Cell: [[ 2.60415198e+01 0.00000000e+00 0.00000000e+00] [ 5.36812596e-03 2.53314165e+01 0.00000000e+00] [-1.48174438e-01 5.41334829e-02 2.69985733e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:15 -480.103341* 0.0315 FIRE: 1 13:24:15 -480.103747* 0.0314 FIRE: 2 13:24:15 -480.104549* 0.0311 FIRE: 3 13:24:15 -480.105727* 0.0306 FIRE: 4 13:24:15 -480.107253* 0.0300 FIRE: 5 13:24:15 -480.109093* 0.0293 FIRE: 6 13:24:15 -480.111206* 0.0284 FIRE: 7 13:24:15 -480.113548* 0.0274 FIRE: 8 13:24:15 -480.116350* 0.0262 FIRE: 9 13:24:15 -480.119633* 0.0247 FIRE: 10 13:24:15 -480.123398* 0.0228 FIRE: 11 13:24:15 -480.127627* 0.0208 FIRE: 12 13:24:15 -480.132286* 0.0202 FIRE: 13 13:24:15 -480.137351* 0.0194 FIRE: 14 13:24:15 -480.142830* 0.0183 FIRE: 15 13:24:15 -480.148798* 0.0187 FIRE: 16 13:24:15 -480.155404* 0.0203 FIRE: 17 13:24:15 -480.162854* 0.0217 FIRE: 18 13:24:15 -480.171385* 0.0226 FIRE: 19 13:24:15 -480.181291* 0.0231 FIRE: 20 13:24:15 -480.193024* 0.0229 FIRE: 21 13:24:15 -480.207356* 0.0219 FIRE: 22 13:24:15 -480.225497* 0.0243 FIRE: 23 13:24:15 -480.247081* 0.0282 FIRE: 24 13:24:15 -480.270658* 0.0326 FIRE: 25 13:24:15 -480.296071* 0.0366 FIRE: 26 13:24:15 -480.323253* 0.0358 FIRE: 27 13:24:15 -480.352046* 0.0426 FIRE: 28 13:24:15 -480.382168* 0.0461 FIRE: 29 13:24:15 -480.413431* 0.0416 FIRE: 30 13:24:15 -480.445981* 0.0470 FIRE: 31 13:24:15 -480.480178* 0.0534 FIRE: 32 13:24:15 -480.516118* 0.0525 FIRE: 33 13:24:15 -480.553711* 0.0607 FIRE: 34 13:24:15 -480.592681* 0.0726 FIRE: 35 13:24:15 -480.632485* 0.0773 FIRE: 36 13:24:15 -480.672402* 0.0721 FIRE: 37 13:24:15 -480.711617* 0.0593 FIRE: 38 13:24:15 -480.749188* 0.0488 FIRE: 39 13:24:15 -480.784206* 0.0419 FIRE: 40 13:24:15 -480.816234* 0.0471 FIRE: 41 13:24:15 -480.845525* 0.0605 FIRE: 42 13:24:15 -480.872664* 0.0677 FIRE: 43 13:24:15 -480.898073* 0.0645 FIRE: 44 13:24:15 -480.921882* 0.0545 FIRE: 45 13:24:15 -480.944096* 0.0525 FIRE: 46 13:24:15 -480.964642* 0.0503 FIRE: 47 13:24:15 -480.983452* 0.0428 FIRE: 48 13:24:15 -481.000566* 0.0425 FIRE: 49 13:24:15 -481.016040* 0.0504 FIRE: 50 13:24:15 -481.029942* 0.0603 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -3.176483616813016 Energy of Supercell: -479.08801181520414 Unrelaxed Cell Volume: 17061.129894045713 Current Relaxed Cell Volume: 17803.407226057712 Current Relaxation Volume: -742.2773320119995 Current Cell: [[ 2.61059967e+01 0.00000000e+00 0.00000000e+00] [-1.56583135e-03 2.50807412e+01 0.00000000e+00] [-3.55111870e-01 9.76883717e-02 2.71908310e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:28 -481.155495* 0.0644 FIRE: 1 13:24:28 -481.156752* 0.0637 FIRE: 2 13:24:28 -481.159236* 0.0625 FIRE: 3 13:24:28 -481.162889* 0.0607 FIRE: 4 13:24:28 -481.167628* 0.0583 FIRE: 5 13:24:28 -481.173349* 0.0554 FIRE: 6 13:24:28 -481.179929* 0.0522 FIRE: 7 13:24:28 -481.187236* 0.0490 FIRE: 8 13:24:28 -481.196003* 0.0465 FIRE: 9 13:24:28 -481.206314* 0.0452 FIRE: 10 13:24:28 -481.218196* 0.0438 FIRE: 11 13:24:28 -481.231618* 0.0421 FIRE: 12 13:24:28 -481.246499* 0.0401 FIRE: 13 13:24:28 -481.262740* 0.0377 FIRE: 14 13:24:28 -481.280265* 0.0380 FIRE: 15 13:24:28 -481.299023* 0.0379 FIRE: 16 13:24:28 -481.318941* 0.0382 FIRE: 17 13:24:28 -481.339763* 0.0352 FIRE: 18 13:24:28 -481.360900* 0.0281 FIRE: 19 13:24:28 -481.381436* 0.0337 FIRE: 20 13:24:28 -481.399545* 0.0413 FIRE: 21 13:24:28 -481.415887* 0.0468 FIRE: 22 13:24:28 -481.432342* 0.0486 FIRE: 23 13:24:28 -481.450201* 0.0473 FIRE: 24 13:24:28 -481.468969* 0.0395 FIRE: 25 13:24:28 -481.486549* 0.0366 FIRE: 26 13:24:28 -481.501411* 0.0401 FIRE: 27 13:24:28 -481.513904* 0.0456 FIRE: 28 13:24:28 -481.525720* 0.0494 FIRE: 29 13:24:28 -481.539103* 0.0500 FIRE: 30 13:24:28 -481.555582* 0.0517 FIRE: 31 13:24:28 -481.575131* 0.0476 FIRE: 32 13:24:28 -481.595140* 0.0534 FIRE: 33 13:24:28 -481.613438* 0.0499 FIRE: 34 13:24:28 -481.630094* 0.0738 FIRE: 35 13:24:28 -481.646203* 0.0774 FIRE: 36 13:24:28 -481.663063* 0.0706 FIRE: 37 13:24:28 -481.681387* 0.0862 FIRE: 38 13:24:28 -481.699359* 0.0740 FIRE: 39 13:24:28 -481.713028* 0.0466 FIRE: 40 13:24:28 -481.719472* 0.0641 FIRE: 41 13:24:28 -481.727618* 0.0439 FIRE: 42 13:24:28 -481.737450* 0.0239 FIRE: 43 13:24:28 -481.743355* 0.0249 FIRE: 44 13:24:28 -481.745610* 0.0275 FIRE: 45 13:24:28 -481.746150* 0.0256 FIRE: 46 13:24:28 -481.747106* 0.0220 FIRE: 47 13:24:28 -481.748266* 0.0169 FIRE: 48 13:24:28 -481.749414* 0.0107 FIRE: 49 13:24:28 -481.750403* 0.0102 FIRE: 50 13:24:28 -481.751222* 0.0103 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.125857 Iterations: 502 Function evaluations: 879 Current VFE: -4.125857298347796 Energy of Supercell: -479.08801181520414 Unrelaxed Cell Volume: 17061.129894045713 Current Relaxed Cell Volume: 17810.41503973709 Current Relaxation Volume: -749.2851456913777 Current Cell: [[ 2.61132500e+01 0.00000000e+00 0.00000000e+00] [-1.24160867e-03 2.47120513e+01 0.00000000e+00] [-3.93212419e-01 8.75446039e-03 2.75996972e+01]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:42 -482.104869* 0.0518 FIRE: 1 13:24:42 -482.105553* 0.0517 FIRE: 2 13:24:42 -482.106916* 0.0515 FIRE: 3 13:24:42 -482.108948* 0.0512 FIRE: 4 13:24:42 -482.111638* 0.0509 FIRE: 5 13:24:42 -482.114968* 0.0504 FIRE: 6 13:24:42 -482.118919* 0.0498 FIRE: 7 13:24:42 -482.123472* 0.0491 FIRE: 8 13:24:42 -482.129186* 0.0482 FIRE: 9 13:24:42 -482.136295* 0.0470 FIRE: 10 13:24:42 -482.145075* 0.0454 FIRE: 11 13:24:42 -482.155853* 0.0435 FIRE: 12 13:24:42 -482.169027* 0.0416 FIRE: 13 13:24:42 -482.185099* 0.0411 FIRE: 14 13:24:42 -482.204702* 0.0429 FIRE: 15 13:24:42 -482.228622* 0.0452 FIRE: 16 13:24:42 -482.257795* 0.0468 FIRE: 17 13:24:42 -482.293227* 0.0466 FIRE: 18 13:24:42 -482.335793* 0.0489 FIRE: 19 13:24:42 -482.380633* 0.0519 FIRE: 20 13:24:42 -482.424231* 0.0530 FIRE: 21 13:24:42 -482.466464* 0.0557 FIRE: 22 13:24:42 -482.507085* 0.0611 FIRE: 23 13:24:42 -482.545413* 0.0653 FIRE: 24 13:24:42 -482.580184* 0.0655 FIRE: 25 13:24:42 -482.609625* 0.0582 FIRE: 26 13:24:42 -482.631609* 0.0416 FIRE: 27 13:24:42 -482.644141* 0.0383 FIRE: 28 13:24:42 -482.646300* 0.0452 FIRE: 29 13:24:42 -482.650395* 0.0394 FIRE: 30 13:24:42 -482.656677* 0.0284 FIRE: 31 13:24:42 -482.662388* 0.0165 FIRE: 32 13:24:42 -482.665526* 0.0140 FIRE: 33 13:24:42 -482.665938* 0.0156 FIRE: 34 13:24:42 -482.666073* 0.0149 FIRE: 35 13:24:42 -482.666321* 0.0136 FIRE: 36 13:24:42 -482.666646* 0.0117 FIRE: 37 13:24:42 -482.667000* 0.0094 FIRE: 38 13:24:42 -482.667334* 0.0067 FIRE: 39 13:24:42 -482.667611* 0.0046 FIRE: 40 13:24:42 -482.667811* 0.0037 FIRE: 41 13:24:42 -482.667950* 0.0043 FIRE: 42 13:24:42 -482.668036* 0.0048 FIRE: 43 13:24:42 -482.668099* 0.0060 FIRE: 44 13:24:42 -482.668168* 0.0062 FIRE: 45 13:24:42 -482.668255* 0.0055 FIRE: 46 13:24:42 -482.668347* 0.0043 FIRE: 47 13:24:42 -482.668422* 0.0039 FIRE: 48 13:24:42 -482.668463* 0.0034 FIRE: 49 13:24:42 -482.668477* 0.0032 FIRE: 50 13:24:42 -482.668502* 0.0029 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.763564 Iterations: 439 Function evaluations: 786 Current VFE: -4.763563907248567 Energy of Supercell: -479.08801181520414 Unrelaxed Cell Volume: 17061.129894045713 Current Relaxed Cell Volume: 17798.7717078422 Current Relaxation Volume: -737.6418137964865 Current Cell: [[ 2.61072778e+01 0.00000000e+00 0.00000000e+00] [-9.11236404e-04 2.45561617e+01 0.00000000e+00] [-4.14505567e-01 -3.13898552e-05 2.77631000e+01]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:54 -482.742576* 0.0067 FIRE: 1 13:24:54 -482.742592* 0.0067 FIRE: 2 13:24:54 -482.742625* 0.0066 FIRE: 3 13:24:54 -482.742673* 0.0064 FIRE: 4 13:24:54 -482.742733* 0.0062 FIRE: 5 13:24:54 -482.742804* 0.0060 FIRE: 6 13:24:54 -482.742883* 0.0057 FIRE: 7 13:24:54 -482.742968* 0.0054 FIRE: 8 13:24:54 -482.743065* 0.0050 FIRE: 9 13:24:54 -482.743171* 0.0046 FIRE: 10 13:24:54 -482.743285* 0.0041 FIRE: 11 13:24:54 -482.743401* 0.0035 FIRE: 12 13:24:54 -482.743513* 0.0028 FIRE: 13 13:24:54 -482.743620* 0.0023 FIRE: 14 13:24:54 -482.743717* 0.0024 FIRE: 15 13:24:54 -482.743803* 0.0022 FIRE: 16 13:24:54 -482.743873* 0.0016 FIRE: 17 13:24:54 -482.743914* 0.0014 FIRE: 18 13:24:54 -482.743916* 0.0015 FIRE: 19 13:24:54 -482.743919* 0.0015 FIRE: 20 13:24:54 -482.743923* 0.0014 FIRE: 21 13:24:54 -482.743929* 0.0014 FIRE: 22 13:24:54 -482.743937* 0.0013 FIRE: 23 13:24:54 -482.743946* 0.0012 FIRE: 24 13:24:54 -482.743955* 0.0011 FIRE: 25 13:24:54 -482.743965* 0.0009 Relaxation Completed. Steps: 25 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.765019 Iterations: 395 Function evaluations: 721 Current VFE: -4.765018568778942 Energy of Supercell: -479.08801181520414 Unrelaxed Cell Volume: 17061.129894045713 Current Relaxed Cell Volume: 17802.016678965625 Current Relaxation Volume: -740.8867849199123 Current Cell: [[ 2.61075564e+01 0.00000000e+00 0.00000000e+00] [-2.06435571e-05 2.45555945e+01 0.00000000e+00] [-4.16516302e-01 -5.13380639e-05 2.77685066e+01]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:03 -482.744030* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4.765019 Iterations: 208 Function evaluations: 431 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:09 -482.744030* 0.0009 FIRE: 1 13:25:09 -482.744031* 0.0009 FIRE: 2 13:25:09 -482.744032* 0.0009 FIRE: 3 13:25:09 -482.744033* 0.0009 FIRE: 4 13:25:09 -482.744034* 0.0009 FIRE: 5 13:25:09 -482.744036* 0.0008 FIRE: 6 13:25:09 -482.744038* 0.0008 FIRE: 7 13:25:09 -482.744041* 0.0008 FIRE: 8 13:25:09 -482.744044* 0.0007 FIRE: 9 13:25:09 -482.744047* 0.0006 FIRE: 10 13:25:09 -482.744051* 0.0006 FIRE: 11 13:25:09 -482.744055* 0.0005 FIRE: 12 13:25:09 -482.744060* 0.0004 FIRE: 13 13:25:09 -482.744064* 0.0003 FIRE: 14 13:25:09 -482.744069* 0.0002 FIRE: 15 13:25:09 -482.744072* 0.0002 FIRE: 16 13:25:09 -482.744075* 0.0002 FIRE: 17 13:25:09 -482.744076* 0.0003 FIRE: 18 13:25:09 -482.744077* 0.0003 FIRE: 19 13:25:09 -482.744078* 0.0003 FIRE: 20 13:25:09 -482.744078* 0.0003 Optimization terminated successfully. Current function value: -4.765067 Iterations: 231 Function evaluations: 503 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -4.765066794744541 Vacancy Formation Energy (unrelaxed): 0.3647422261958013 Unrelaxed Cell Volume: 17061.129894045713 Relaxed Cell Volume: 17802.016678965625 Relaxation Volume: -740.8867849199123 Relaxed Cell Vector: [26.10816241458862, -2.0902719098130465e-05, 24.55561257158103, -0.4167749791932628, -5.2256402459948576e-05, 27.768245554082213] Unrelaxed Cell Vector: [25.74359907209874, 0.0, 25.74359907209874, 0.0, 0.0, 25.74359907209874] Relaxed Cell: [[ 2.61081624e+01 0.00000000e+00 0.00000000e+00] [-2.09027191e-05 2.45556126e+01 0.00000000e+00] [-4.16774979e-01 -5.22564025e-05 2.77682456e+01]] Unrelaxed Cell: [[25.74359907 0. 0. ] [ 0. 25.74359907 0. ] [ 0. 0. 25.74359907]] Supercell Size: 7 Unrelaxed Cell: [[30.03419892 0. 0. ] [ 0. 30.03419892 0. ] [ 0. 0. 30.03419892]] Unrelaxed Cell Vector: [30.034198917448528, 0.0, 30.034198917448528, 0.0, 0.0, 30.034198917448528] Unrelaxed Cell Energy: -760.7740187620909 Energy of Unrelaxed Cell With Vacancy: -760.7740187620909 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:17 -759.300277* 0.0614 FIRE: 1 13:25:17 -759.300771* 0.0612 FIRE: 2 13:25:17 -759.301754* 0.0607 FIRE: 3 13:25:17 -759.303212* 0.0599 FIRE: 4 13:25:17 -759.305127* 0.0589 FIRE: 5 13:25:17 -759.307474* 0.0576 FIRE: 6 13:25:17 -759.310222* 0.0561 FIRE: 7 13:25:17 -759.313334* 0.0544 FIRE: 8 13:25:17 -759.317151* 0.0522 FIRE: 9 13:25:17 -759.321750* 0.0503 FIRE: 10 13:25:17 -759.327179* 0.0480 FIRE: 11 13:25:17 -759.333436* 0.0449 FIRE: 12 13:25:17 -759.340431* 0.0409 FIRE: 13 13:25:17 -759.347943* 0.0358 FIRE: 14 13:25:17 -759.355575* 0.0292 FIRE: 15 13:25:17 -759.362727* 0.0210 FIRE: 16 13:25:17 -759.368642* 0.0175 FIRE: 17 13:25:17 -759.372637* 0.0175 FIRE: 18 13:25:17 -759.374518* 0.0157 FIRE: 19 13:25:17 -759.374883* 0.0193 FIRE: 20 13:25:17 -759.375145* 0.0189 FIRE: 21 13:25:17 -759.375653* 0.0180 FIRE: 22 13:25:17 -759.376372* 0.0168 FIRE: 23 13:25:17 -759.377257* 0.0151 FIRE: 24 13:25:17 -759.378253* 0.0134 FIRE: 25 13:25:17 -759.379299* 0.0114 FIRE: 26 13:25:17 -759.380337* 0.0092 FIRE: 27 13:25:17 -759.381410* 0.0067 FIRE: 28 13:25:17 -759.382439* 0.0056 FIRE: 29 13:25:17 -759.383338* 0.0048 FIRE: 30 13:25:17 -759.384043* 0.0054 FIRE: 31 13:25:17 -759.384562* 0.0086 FIRE: 32 13:25:17 -759.384991* 0.0110 FIRE: 33 13:25:17 -759.385485* 0.0123 FIRE: 34 13:25:17 -759.386191* 0.0121 FIRE: 35 13:25:17 -759.387179* 0.0104 FIRE: 36 13:25:17 -759.388389* 0.0073 FIRE: 37 13:25:17 -759.389632* 0.0044 FIRE: 38 13:25:17 -759.390717* 0.0044 FIRE: 39 13:25:17 -759.391615* 0.0039 FIRE: 40 13:25:17 -759.392500* 0.0042 FIRE: 41 13:25:17 -759.393632* 0.0037 FIRE: 42 13:25:17 -759.395234* 0.0040 FIRE: 43 13:25:17 -759.397549* 0.0062 FIRE: 44 13:25:17 -759.401034* 0.0064 FIRE: 45 13:25:17 -759.406277* 0.0087 FIRE: 46 13:25:17 -759.413122* 0.0082 FIRE: 47 13:25:17 -759.421594* 0.0092 FIRE: 48 13:25:17 -759.433410* 0.0118 FIRE: 49 13:25:17 -759.448119* 0.0165 FIRE: 50 13:25:17 -759.464458* 0.0241 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.182259 Iterations: 197 Function evaluations: 433 Current VFE: 0.18225939777551048 Energy of Supercell: -760.7740187620909 Unrelaxed Cell Volume: 27092.44237804482 Current Relaxed Cell Volume: 27240.93088288327 Current Relaxation Volume: -148.48850483844944 Current Cell: [[3.00889670e+01 0.00000000e+00 0.00000000e+00] [1.02951466e-06 3.00889708e+01 0.00000000e+00] [7.57490521e-05 5.83440356e-05 3.00889709e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:26 -759.482759* 0.0181 FIRE: 1 13:25:26 -759.482882* 0.0181 FIRE: 2 13:25:26 -759.483127* 0.0182 FIRE: 3 13:25:26 -759.483496* 0.0183 FIRE: 4 13:25:26 -759.483988* 0.0185 FIRE: 5 13:25:26 -759.484603* 0.0187 FIRE: 6 13:25:26 -759.485343* 0.0189 FIRE: 7 13:25:26 -759.486210* 0.0192 FIRE: 8 13:25:26 -759.487317* 0.0196 FIRE: 9 13:25:26 -759.488725* 0.0201 FIRE: 10 13:25:26 -759.490510* 0.0208 FIRE: 11 13:25:26 -759.492775* 0.0217 FIRE: 12 13:25:26 -759.495651* 0.0229 FIRE: 13 13:25:26 -759.499323* 0.0244 FIRE: 14 13:25:26 -759.504055* 0.0266 FIRE: 15 13:25:26 -759.510243* 0.0297 FIRE: 16 13:25:26 -759.518509* 0.0340 FIRE: 17 13:25:26 -759.529874* 0.0397 FIRE: 18 13:25:27 -759.545665* 0.0435 FIRE: 19 13:25:27 -759.566970* 0.0416 FIRE: 20 13:25:27 -759.592979* 0.0244 FIRE: 21 13:25:27 -759.617683* 0.0248 FIRE: 22 13:25:27 -759.634895* 0.0641 FIRE: 23 13:25:27 -759.655267* 0.0832 FIRE: 24 13:25:27 -759.683360* 0.0509 FIRE: 25 13:25:27 -759.707455* 0.0198 FIRE: 26 13:25:27 -759.726524* 0.0291 FIRE: 27 13:25:27 -759.748195* 0.0404 FIRE: 28 13:25:27 -759.773580* 0.0310 FIRE: 29 13:25:27 -759.798080* 0.0177 FIRE: 30 13:25:27 -759.820144* 0.0168 FIRE: 31 13:25:27 -759.842760* 0.0261 FIRE: 32 13:25:27 -759.866159* 0.0181 FIRE: 33 13:25:27 -759.886866* 0.0136 FIRE: 34 13:25:27 -759.903601* 0.0159 FIRE: 35 13:25:27 -759.918864* 0.0219 FIRE: 36 13:25:27 -759.934696* 0.0165 FIRE: 37 13:25:27 -759.950676* 0.0118 FIRE: 38 13:25:27 -759.965640* 0.0130 FIRE: 39 13:25:27 -759.979651* 0.0210 FIRE: 40 13:25:27 -759.993058* 0.0156 FIRE: 41 13:25:27 -760.005104* 0.0098 FIRE: 42 13:25:27 -760.015499* 0.0122 FIRE: 43 13:25:27 -760.025714* 0.0190 FIRE: 44 13:25:27 -760.037498* 0.0161 FIRE: 45 13:25:27 -760.051450* 0.0151 FIRE: 46 13:25:27 -760.067216* 0.0159 FIRE: 47 13:25:27 -760.083889* 0.0200 FIRE: 48 13:25:27 -760.100365* 0.0167 FIRE: 49 13:25:27 -760.114266* 0.0113 FIRE: 50 13:25:27 -760.123833* 0.0101 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.798784 Iterations: 200 Function evaluations: 435 Current VFE: -0.7987840165087619 Energy of Supercell: -760.7740187620909 Unrelaxed Cell Volume: 27092.44237804482 Current Relaxed Cell Volume: 27840.838318409613 Current Relaxation Volume: -748.3959403647932 Current Cell: [[3.03082370e+01 0.00000000e+00 0.00000000e+00] [1.04278665e-06 3.03082467e+01 0.00000000e+00] [7.50490935e-05 5.89250813e-05 3.03082471e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:35 -760.463803* 0.0232 FIRE: 1 13:25:35 -760.464463* 0.0231 FIRE: 2 13:25:35 -760.465772* 0.0229 FIRE: 3 13:25:35 -760.467705* 0.0226 FIRE: 4 13:25:35 -760.470231* 0.0222 FIRE: 5 13:25:35 -760.473307* 0.0217 FIRE: 6 13:25:35 -760.476884* 0.0211 FIRE: 7 13:25:35 -760.480908* 0.0204 FIRE: 8 13:25:35 -760.485816* 0.0196 FIRE: 9 13:25:35 -760.491707* 0.0186 FIRE: 10 13:25:35 -760.498675* 0.0174 FIRE: 11 13:25:35 -760.506809* 0.0160 FIRE: 12 13:25:35 -760.516202* 0.0164 FIRE: 13 13:25:35 -760.526979* 0.0169 FIRE: 14 13:25:35 -760.539327* 0.0173 FIRE: 15 13:25:35 -760.553545* 0.0178 FIRE: 16 13:25:35 -760.570045* 0.0180 FIRE: 17 13:25:35 -760.589305* 0.0180 FIRE: 18 13:25:35 -760.611743* 0.0187 FIRE: 19 13:25:35 -760.637465* 0.0205 FIRE: 20 13:25:35 -760.664896* 0.0211 FIRE: 21 13:25:35 -760.689369* 0.0199 FIRE: 22 13:25:35 -760.710452* 0.0185 FIRE: 23 13:25:35 -760.728008* 0.0218 FIRE: 24 13:25:35 -760.742580* 0.0266 FIRE: 25 13:25:35 -760.756027* 0.0309 FIRE: 26 13:25:35 -760.771075* 0.0309 FIRE: 27 13:25:35 -760.789850* 0.0240 FIRE: 28 13:25:35 -760.812376* 0.0178 FIRE: 29 13:25:35 -760.837358* 0.0171 FIRE: 30 13:25:35 -760.864294* 0.0215 FIRE: 31 13:25:35 -760.893337* 0.0247 FIRE: 32 13:25:35 -760.923427* 0.0277 FIRE: 33 13:25:35 -760.952551* 0.0277 FIRE: 34 13:25:35 -760.978784* 0.0238 FIRE: 35 13:25:35 -760.999988* 0.0157 FIRE: 36 13:25:35 -761.013494* 0.0170 FIRE: 37 13:25:35 -761.016952* 0.0135 FIRE: 38 13:25:35 -761.020174* 0.0096 FIRE: 39 13:25:35 -761.024102* 0.0054 FIRE: 40 13:25:35 -761.026361* 0.0059 FIRE: 41 13:25:35 -761.027018* 0.0078 FIRE: 42 13:25:35 -761.027248* 0.0073 FIRE: 43 13:25:35 -761.027654* 0.0064 FIRE: 44 13:25:35 -761.028138* 0.0051 FIRE: 45 13:25:35 -761.028596* 0.0036 FIRE: 46 13:25:35 -761.028943* 0.0023 FIRE: 47 13:25:35 -761.029152* 0.0025 FIRE: 48 13:25:35 -761.029264* 0.0025 FIRE: 49 13:25:35 -761.029366* 0.0028 FIRE: 50 13:25:35 -761.029530* 0.0032 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.493853 Iterations: 179 Function evaluations: 408 Current VFE: -1.4938530674188542 Energy of Supercell: -760.7740187620909 Unrelaxed Cell Volume: 27092.44237804482 Current Relaxed Cell Volume: 28187.95003434635 Current Relaxation Volume: -1095.5076563015318 Current Cell: [[3.04336765e+01 0.00000000e+00 0.00000000e+00] [1.06333350e-06 3.04336850e+01 0.00000000e+00] [7.49908359e-05 5.92380274e-05 3.04336844e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:42 -761.158872* 0.0092 FIRE: 1 13:25:42 -761.159035* 0.0092 FIRE: 2 13:25:42 -761.159357* 0.0091 FIRE: 3 13:25:42 -761.159827* 0.0089 FIRE: 4 13:25:42 -761.160434* 0.0087 FIRE: 5 13:25:42 -761.161158* 0.0085 FIRE: 6 13:25:42 -761.161981* 0.0082 FIRE: 7 13:25:42 -761.162880* 0.0079 FIRE: 8 13:25:42 -761.163936* 0.0075 FIRE: 9 13:25:42 -761.165142* 0.0071 FIRE: 10 13:25:42 -761.166475* 0.0069 FIRE: 11 13:25:42 -761.167896* 0.0073 FIRE: 12 13:25:42 -761.169352* 0.0078 FIRE: 13 13:25:42 -761.170781* 0.0081 FIRE: 14 13:25:42 -761.172135* 0.0083 FIRE: 15 13:25:42 -761.173399* 0.0082 FIRE: 16 13:25:42 -761.174589* 0.0078 FIRE: 17 13:25:42 -761.175743* 0.0069 FIRE: 18 13:25:42 -761.176879* 0.0055 FIRE: 19 13:25:42 -761.177986* 0.0040 FIRE: 20 13:25:42 -761.179054* 0.0043 FIRE: 21 13:25:42 -761.180132* 0.0039 FIRE: 22 13:25:42 -761.181336* 0.0029 FIRE: 23 13:25:42 -761.182689* 0.0030 FIRE: 24 13:25:42 -761.183988* 0.0027 FIRE: 25 13:25:42 -761.184836* 0.0027 FIRE: 26 13:25:42 -761.184835* 0.0035 FIRE: 27 13:25:42 -761.184927* 0.0033 FIRE: 28 13:25:42 -761.185088* 0.0030 FIRE: 29 13:25:42 -761.185282* 0.0026 FIRE: 30 13:25:42 -761.185471* 0.0020 FIRE: 31 13:25:42 -761.185631* 0.0017 FIRE: 32 13:25:42 -761.185756* 0.0016 FIRE: 33 13:25:42 -761.185856* 0.0014 FIRE: 34 13:25:42 -761.185951* 0.0011 FIRE: 35 13:25:42 -761.186043* 0.0010 FIRE: 36 13:25:42 -761.186128* 0.0012 FIRE: 37 13:25:42 -761.186202* 0.0012 FIRE: 38 13:25:42 -761.186271* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.526145 Iterations: 192 Function evaluations: 419 Current VFE: -1.526145465340619 Energy of Supercell: -760.7740187620909 Unrelaxed Cell Volume: 27092.44237804482 Current Relaxed Cell Volume: 28255.513007683807 Current Relaxation Volume: -1163.0706296389872 Current Cell: [[3.04579696e+01 0.00000000e+00 0.00000000e+00] [1.08784723e-06 3.04579815e+01 0.00000000e+00] [7.43634358e-05 5.97151786e-05 3.04579823e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:52 -761.191164* 0.0017 FIRE: 1 13:25:52 -761.191168* 0.0017 FIRE: 2 13:25:52 -761.191175* 0.0017 FIRE: 3 13:25:52 -761.191186* 0.0017 FIRE: 4 13:25:52 -761.191200* 0.0016 FIRE: 5 13:25:52 -761.191216* 0.0016 FIRE: 6 13:25:52 -761.191236* 0.0016 FIRE: 7 13:25:52 -761.191257* 0.0016 FIRE: 8 13:25:52 -761.191282* 0.0016 FIRE: 9 13:25:52 -761.191312* 0.0016 FIRE: 10 13:25:52 -761.191347* 0.0016 FIRE: 11 13:25:52 -761.191385* 0.0016 FIRE: 12 13:25:52 -761.191427* 0.0016 FIRE: 13 13:25:52 -761.191472* 0.0016 FIRE: 14 13:25:52 -761.191519* 0.0016 FIRE: 15 13:25:52 -761.191567* 0.0016 FIRE: 16 13:25:52 -761.191616* 0.0016 FIRE: 17 13:25:52 -761.191665* 0.0015 FIRE: 18 13:25:52 -761.191715* 0.0014 FIRE: 19 13:25:52 -761.191764* 0.0013 FIRE: 20 13:25:52 -761.191813* 0.0011 FIRE: 21 13:25:52 -761.191862* 0.0009 Relaxation Completed. Steps: 21 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.526918 Iterations: 165 Function evaluations: 372 Current VFE: -1.5269178612322776 Energy of Supercell: -760.7740187620909 Unrelaxed Cell Volume: 27092.44237804482 Current Relaxed Cell Volume: 28263.866659757205 Current Relaxation Volume: -1171.424281712385 Current Cell: [[3.04609688e+01 0.00000000e+00 0.00000000e+00] [1.11380039e-06 3.04609825e+01 0.00000000e+00] [7.38029952e-05 6.03041345e-05 3.04609859e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:58 -761.191937* 0.0011 FIRE: 1 13:25:58 -761.191937* 0.0011 FIRE: 2 13:25:58 -761.191938* 0.0011 FIRE: 3 13:25:58 -761.191940* 0.0011 FIRE: 4 13:25:58 -761.191942* 0.0011 FIRE: 5 13:25:58 -761.191945* 0.0011 FIRE: 6 13:25:58 -761.191948* 0.0011 FIRE: 7 13:25:58 -761.191951* 0.0011 FIRE: 8 13:25:58 -761.191956* 0.0011 FIRE: 9 13:25:58 -761.191961* 0.0010 FIRE: 10 13:25:59 -761.191967* 0.0010 FIRE: 11 13:25:59 -761.191974* 0.0010 FIRE: 12 13:25:59 -761.191982* 0.0010 FIRE: 13 13:25:59 -761.191991* 0.0010 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.526973 Iterations: 261 Function evaluations: 503 Current VFE: -1.5269728559120495 Energy of Supercell: -760.7740187620909 Unrelaxed Cell Volume: 27092.44237804482 Current Relaxed Cell Volume: 28264.317918678666 Current Relaxation Volume: -1171.875540633846 Current Cell: [[ 3.04611325e+01 0.00000000e+00 0.00000000e+00] [ 1.19253704e-06 3.04611443e+01 0.00000000e+00] [-7.99356122e-05 7.56915753e-05 3.04611468e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:26:08 -761.191992* 0.0010 FIRE: 1 13:26:08 -761.191992* 0.0010 FIRE: 2 13:26:08 -761.191992* 0.0010 FIRE: 3 13:26:08 -761.191993* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.526975 Iterations: 233 Function evaluations: 473 Current VFE: -1.5269746738915728 Energy of Supercell: -760.7740187620909 Unrelaxed Cell Volume: 27092.44237804482 Current Relaxed Cell Volume: 28264.3265557467 Current Relaxation Volume: -1171.8841777018788 Current Cell: [[ 3.04611332e+01 0.00000000e+00 0.00000000e+00] [ 2.80038909e-06 3.04611478e+01 0.00000000e+00] [-9.28702110e-05 -7.14701345e-05 3.04611519e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:26:13 -761.191993* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.526975 Iterations: 124 Function evaluations: 307 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:26:18 -761.191993* 0.0010 FIRE: 1 13:26:18 -761.191994* 0.0010 FIRE: 2 13:26:18 -761.191994* 0.0010 FIRE: 3 13:26:18 -761.191995* 0.0010 FIRE: 4 13:26:18 -761.191996* 0.0010 FIRE: 5 13:26:18 -761.191998* 0.0010 FIRE: 6 13:26:18 -761.192000* 0.0010 FIRE: 7 13:26:18 -761.192002* 0.0010 FIRE: 8 13:26:18 -761.192004* 0.0010 FIRE: 9 13:26:18 -761.192007* 0.0010 FIRE: 10 13:26:18 -761.192011* 0.0010 FIRE: 11 13:26:18 -761.192016* 0.0009 FIRE: 12 13:26:18 -761.192022* 0.0009 FIRE: 13 13:26:18 -761.192028* 0.0009 FIRE: 14 13:26:18 -761.192037* 0.0009 FIRE: 15 13:26:18 -761.192046* 0.0008 FIRE: 16 13:26:18 -761.192057* 0.0008 FIRE: 17 13:26:18 -761.192070* 0.0008 FIRE: 18 13:26:18 -761.192085* 0.0007 FIRE: 19 13:26:18 -761.192101* 0.0006 FIRE: 20 13:26:18 -761.192119* 0.0005 Optimization terminated successfully. Current function value: -1.527102 Iterations: 210 Function evaluations: 480 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -1.52710222142548 Vacancy Formation Energy (unrelaxed): 0.36474222619756347 Unrelaxed Cell Volume: 27092.44237804482 Relaxed Cell Volume: 28264.3265557467 Relaxation Volume: -1171.8841777018788 Relaxed Cell Vector: [30.461646374383697, 2.779225426808633e-06, 30.46166196202405, -9.567577619761503e-05, -7.282633226122394e-05, 30.461669663504267] Unrelaxed Cell Vector: [30.034198917448528, 0.0, 30.034198917448528, 0.0, 0.0, 30.034198917448528] Relaxed Cell: [[ 3.04616464e+01 0.00000000e+00 0.00000000e+00] [ 2.77922543e-06 3.04616620e+01 0.00000000e+00] [-9.56757762e-05 -7.28263323e-05 3.04616697e+01]] Unrelaxed Cell: [[30.03419892 0. 0. ] [ 0. 30.03419892 0. ] [ 0. 0. 30.03419892]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.3647422261970519, 0.3647422261958013, 0.36474222619756347] Formation Energy By Size: [-2.157599623670535, -4.765066794744541, -1.52710222142548] Relaxation Volume By Size: [-459.5899331966575, -740.8867849199123, -1171.8841777018788] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.36474223 0.36474223] Fitting Results: (array([3.64742226e-01, 3.71027514e-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: [-2.15759962 -4.76506679] Fitting Results: (array([ -8.34675247, 773.6441057 ]), 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: [-459.5899332 -740.88678492] Fitting Results: (array([-1127.28355927, 83461.70325855]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.36474223 0.36474223] Fitting Results: (array([ 3.64742226e-01, -1.02796503e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-4.76506679 -1.52710222] Fitting Results: (array([ 3.97998713, -1888.93164809]), 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: [ -740.88678492 -1171.8841777 ] Fitting Results: (array([ -1904.91911346, 251430.98296402]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.36474223 0.36474223 0.36474223] Fitting Results: (array([ 3.64742226e-01, -3.50604117e-11]), array([1.6270993e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-2.15759962 -4.76506679 -1.52710222] Fitting Results: (array([-2.82070504, 0.79423671]), array([5.89360042]), 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: [ -459.5899332 -740.88678492 -1171.8841777 ] Fitting Results: (array([ -1475.89568995, 132217.13702602]), array([23455.05534641]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.36474223 0.36474223 0.36474223] Fitting Results: (array([ 3.64742226e-01, -8.53122347e-09, 3.62192610e-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: [-2.15759962 -4.76506679 -1.52710222] Fitting Results: (array([ 1.69031819e+01, -1.61690618e+04, 6.89323208e+04]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ -459.5899332 -740.88678492 -1171.8841777 ] Fitting Results: (array([-2.72018219e+03, 1.15229669e+06, -4.34861327e+06]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.36474223 0.36474223 0.36474223] Fitting Results: (array([ 3.64742226e-01, -4.45075732e-09, 8.49072340e-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: [-2.15759962 -4.76506679 -1.52710222] Fitting Results: (array([ 1.33570982e+01, -8.40313857e+03, 1.61595034e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ -459.5899332 -740.88678492 -1171.8841777 ] Fitting Results: (array([-2.49647659e+03, 6.62381410e+05, -1.01942645e+07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.36474223 0.36474223 0.36474223] Fitting Results: (array([ 3.64742226e-01, -3.10399703e-09, 2.75147960e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-2.15759962 -4.76506679 -1.52710222] Fitting Results: (array([ 1.10480718e+01, -5.83999096e+03, 5.23660254e+05]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ -459.5899332 -740.88678492 -1171.8841777 ] Fitting Results: (array([-2.35081106e+03, 5.00684581e+05, -3.30352425e+07]), 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: [[0.3647422261940836, 0.36474222620056046], [0.36474222619698726], [0.3647422262073507], [0.36474222620548746], [0.36474222620427443]] Formation Energy Fits By Size: [[-8.346752469296746, 3.979987131621113], [-2.820705038084617], [16.903181874518857], [13.357098189215266], [11.048071765174901]] Relaxation Volume Fits By Size: [[-1127.2835592650424, -1904.9191134570344], [-1475.8956899489665], [-2720.182194464766], [-2496.47658851306], [-2350.8110596680367]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 0.36474222620056046 "source-unit" "eV" "source-std-uncert-value" 0.00012754753390709103 } "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" [ "bcc" ] } "host-a" { "source-value" 4.2905998453497896 "source-unit" "angstrom" } "host-b" { "source-value" 4.2905998453497896 "source-unit" "angstrom" } "host-c" { "source-value" 4.2905998453497896 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1090000273500529 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.2905998453497896 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.2905998453497896 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.2905998453497896 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } { "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" 3.979987131621113 "source-unit" "eV" "source-std-uncert-value" 12.92319474352717 } "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" [ "bcc" ] } "host-a" { "source-value" 4.2905998453497896 "source-unit" "angstrom" } "host-b" { "source-value" 4.2905998453497896 "source-unit" "angstrom" } "host-c" { "source-value" 4.2905998453497896 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1090000273500529 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.2905998453497896 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.2905998453497896 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.2905998453497896 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -1904.9191134570344 "source-unit" "angstrom^3" "source-std-uncert-value" 815.2643416012997 } "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" [ "bcc" ] } "host-a" { "source-value" 4.2905998453497896 "source-unit" "angstrom" } "host-b" { "source-value" 4.2905998453497896 "source-unit" "angstrom" } "host-c" { "source-value" 4.2905998453497896 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } } ]