element(s): ['O', 'Ti'] AFLOW prototype label: A3B2_hR10_167_e_c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1788223', '2.8147625', '0.3506752', '0.55220751'] Parameter values for parameter set 1: ['5.3006375', '2.578478', '0.34228728', '0.56525194'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.69779249 0. 0.25 ] [0. 0. 0.8506752 ]] spacegroup = 167 cell = [[5.1788, 0, 0], [-2.5894, 4.4849723611189, 0], [0, 0, 14.5772]] ========================================= Step Time Energy fmax BFGS: 0 16:30:57 -168.774606 4.330396 BFGS: 1 16:30:58 -171.127808 4.295730 BFGS: 2 16:30:58 -173.059946 4.231649 BFGS: 3 16:30:58 -174.661312 4.134888 BFGS: 4 16:30:58 -176.007247 4.018831 BFGS: 5 16:30:58 -177.148210 3.891694 BFGS: 6 16:30:58 -178.123692 3.756983 BFGS: 7 16:30:59 -178.964693 3.616150 BFGS: 8 16:30:59 -179.699129 3.501130 BFGS: 9 16:30:59 -180.347713 3.381663 BFGS: 10 16:30:59 -180.927979 3.258201 BFGS: 11 16:30:59 -181.452321 3.131009 BFGS: 12 16:30:59 -181.929788 3.000871 BFGS: 13 16:31:00 -182.367132 2.867961 BFGS: 14 16:31:00 -182.769461 2.732409 BFGS: 15 16:31:00 -183.140719 2.594395 BFGS: 16 16:31:00 -183.484017 2.454189 BFGS: 17 16:31:00 -183.801520 2.310019 BFGS: 18 16:31:00 -184.090658 2.160142 BFGS: 19 16:31:01 -184.353358 2.008691 BFGS: 20 16:31:01 -184.590516 1.828354 BFGS: 21 16:31:01 -184.804667 1.650887 BFGS: 22 16:31:01 -184.998826 1.475929 BFGS: 23 16:31:01 -185.174930 1.303354 BFGS: 24 16:31:01 -185.334170 1.133272 BFGS: 25 16:31:02 -185.477260 0.965568 BFGS: 26 16:31:02 -185.604355 0.798175 BFGS: 27 16:31:02 -185.713951 0.627385 BFGS: 28 16:31:02 -185.805357 0.458463 BFGS: 29 16:31:02 -185.878018 0.371071 BFGS: 30 16:31:03 -185.931109 0.290943 BFGS: 31 16:31:03 -185.963459 0.176410 BFGS: 32 16:31:03 -185.974252 0.117428 BFGS: 33 16:31:03 -185.981299 0.106641 BFGS: 34 16:31:03 -185.985862 0.064349 BFGS: 35 16:31:04 -185.987264 0.023401 BFGS: 36 16:31:04 -185.987390 0.013914 BFGS: 37 16:31:04 -185.987406 0.012563 BFGS: 38 16:31:04 -185.987422 0.011039 BFGS: 39 16:31:04 -185.987434 0.007180 BFGS: 40 16:31:05 -185.987443 0.008466 BFGS: 41 16:31:05 -185.987449 0.008398 BFGS: 42 16:31:05 -185.987453 0.007621 BFGS: 43 16:31:05 -185.987465 0.004831 BFGS: 44 16:31:05 -185.987475 0.003197 BFGS: 45 16:31:05 -185.987479 0.001008 BFGS: 46 16:31:06 -185.987480 0.000152 BFGS: 47 16:31:06 -185.987480 0.000022 BFGS: 48 16:31:06 -185.987480 0.000001 BFGS: 49 16:31:06 -185.987480 0.000000 BFGS: 50 16:31:06 -185.987480 0.000000 Minimization converged after 50 steps. Maximum force component: 2.3714448055730164e-10 eV/Angstrom Maximum stress component: 2.384070475920637e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[6.79135269e-01 3.47742915e-32 2.50000000e-01] [0.00000000e+00 6.79135269e-01 2.50000000e-01] [3.20864731e-01 3.20864731e-01 2.50000000e-01] [3.45801936e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.24686025e-02 5.83333333e-01] [9.87531398e-01 6.54198064e-01 5.83333333e-01] [1.24686025e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.45801936e-01 9.16666667e-01] [6.54198064e-01 9.87531398e-01 9.16666667e-01] [3.20864731e-01 1.00000000e+00 7.50000000e-01] [0.00000000e+00 3.20864731e-01 7.50000000e-01] [6.79135269e-01 6.79135269e-01 7.50000000e-01] [9.87531398e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.54198064e-01 8.33333333e-02] [3.45801936e-01 1.24686025e-02 8.33333333e-02] [6.54198064e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.87531398e-01 4.16666667e-01] [1.24686025e-02 3.45801936e-01 4.16666667e-01] [1.00000000e+00 1.00000000e+00 8.30665133e-01] [1.00000000e+00 1.00000000e+00 6.69334867e-01] [6.66666667e-01 3.33333333e-01 1.63998466e-01] [6.66666667e-01 3.33333333e-01 2.66820061e-03] [3.33333333e-01 6.66666667e-01 4.97331799e-01] [3.33333333e-01 6.66666667e-01 3.36001534e-01] [1.00000000e+00 1.99371441e-17 1.69334867e-01] [1.00000000e+00 2.95714342e-17 3.30665133e-01] [6.66666667e-01 3.33333333e-01 5.02668201e-01] [6.66666667e-01 3.33333333e-01 6.63998466e-01] [3.33333333e-01 6.66666667e-01 8.36001534e-01] [3.33333333e-01 6.66666667e-01 9.97331799e-01]] cellpar = Cell([[4.911484565459088, 2.0560345579704705e-17, -2.565277320092473e-16], [-2.455742282729544, 4.2534704039827425, -4.986654089314787e-16], [-7.250049956977298e-16, -1.2038166340538088e-15, 13.998853931552937]]) forces = [[ 1.28811105e-10 5.39971777e-28 -6.72692634e-27] [-6.44055524e-11 1.11553689e-10 -1.30780766e-26] [-6.44055524e-11 -1.11553689e-10 1.98058992e-26] [ 1.28811105e-10 5.39226133e-28 -6.72936120e-27] [-6.44055524e-11 1.11553689e-10 -1.30780239e-26] [-6.44055524e-11 -1.11553689e-10 1.98062347e-26] [ 1.28811105e-10 5.39971777e-28 -6.72644704e-27] [-6.44055524e-11 1.11553689e-10 -1.30782539e-26] [-6.44055524e-11 -1.11553689e-10 1.98057746e-26] [-1.28811105e-10 -5.38480490e-28 6.72790412e-27] [ 6.44055524e-11 -1.11553689e-10 1.30782539e-26] [ 6.44055524e-11 1.11553689e-10 -1.98063114e-26] [-1.28811105e-10 -5.39971777e-28 6.72905445e-27] [ 6.44055524e-11 -1.11553689e-10 1.30782539e-26] [ 6.44055524e-11 1.11553689e-10 -1.98082286e-26] [-1.28811105e-10 -5.37921257e-28 6.72769323e-27] [ 6.44055524e-11 -1.11553689e-10 1.30786374e-26] [ 6.44055524e-11 1.11553689e-10 -1.98070783e-26] [-1.22820016e-26 -2.03926159e-26 2.37144481e-10] [ 1.22816787e-26 2.03931751e-26 -2.37144481e-10] [-1.22818402e-26 -2.03927091e-26 2.37144481e-10] [ 1.22816787e-26 2.03928023e-26 -2.37144481e-10] [-1.22816787e-26 -2.03928023e-26 2.37144481e-10] [ 1.22816249e-26 2.03927091e-26 -2.37144481e-10] [ 1.22817863e-26 2.03929887e-26 -2.37144481e-10] [-1.22814635e-26 -2.03929887e-26 2.37144481e-10] [ 1.22818065e-26 2.03930586e-26 -2.37144481e-10] [-1.22815442e-26 -2.03930353e-26 2.37144481e-10] [ 1.22817863e-26 2.03929887e-26 -2.37144481e-10] [-1.22814097e-26 -2.03930819e-26 2.37144481e-10]] stress = [ 2.38407048e-11 2.38407048e-11 -2.35090150e-11 -2.52300521e-25 -8.69024931e-26 -2.88536415e-27] energy per atom = -6.199582652317356 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.68474806 0. 0.25 ] [0. 0. 0.84228728]] spacegroup = 167 cell = [[5.3006, 0, 0], [-2.6503, 4.5904542552998, 0], [0, 0, 13.6676]] ========================================= Step Time Energy fmax BFGS: 0 16:31:26 -171.385499 5.723692 BFGS: 1 16:31:26 -172.291785 5.613378 BFGS: 2 16:31:26 -173.099799 5.498463 BFGS: 3 16:31:27 -173.841341 5.379959 BFGS: 4 16:31:27 -174.532110 5.257919 BFGS: 5 16:31:27 -175.181260 5.132403 BFGS: 6 16:31:28 -175.794745 5.003432 BFGS: 7 16:31:28 -176.376817 4.876270 BFGS: 8 16:31:28 -176.932288 4.760974 BFGS: 9 16:31:28 -177.464508 4.643038 BFGS: 10 16:31:29 -177.975912 4.522693 BFGS: 11 16:31:29 -178.467938 4.398019 BFGS: 12 16:31:29 -178.939297 4.267564 BFGS: 13 16:31:30 -179.389834 4.134977 BFGS: 14 16:31:30 -179.820987 4.000394 BFGS: 15 16:31:30 -180.233836 3.864032 BFGS: 16 16:31:30 -180.629203 3.726058 BFGS: 17 16:31:31 -181.007727 3.586620 BFGS: 18 16:31:31 -181.369910 3.445851 BFGS: 19 16:31:31 -181.716150 3.303879 BFGS: 20 16:31:32 -182.046776 3.160840 BFGS: 21 16:31:32 -182.362062 3.016953 BFGS: 22 16:31:32 -182.662251 2.872319 BFGS: 23 16:31:32 -182.947560 2.727402 BFGS: 24 16:31:32 -183.218224 2.582581 BFGS: 25 16:31:33 -183.474470 2.437906 BFGS: 26 16:31:33 -183.716508 2.293506 BFGS: 27 16:31:33 -183.944555 2.149592 BFGS: 28 16:31:33 -184.158830 2.006285 BFGS: 29 16:31:33 -184.359561 1.863918 BFGS: 30 16:31:34 -184.547040 1.723530 BFGS: 31 16:31:34 -184.721200 1.571587 BFGS: 32 16:31:34 -184.880320 1.410078 BFGS: 33 16:31:34 -185.024778 1.251408 BFGS: 34 16:31:34 -185.155205 1.095649 BFGS: 35 16:31:35 -185.272194 0.942944 BFGS: 36 16:31:35 -185.376331 0.877301 BFGS: 37 16:31:35 -185.468206 0.899504 BFGS: 38 16:31:35 -185.548733 0.901519 BFGS: 39 16:31:35 -185.619515 0.883580 BFGS: 40 16:31:36 -185.680949 0.859087 BFGS: 41 16:31:36 -185.733302 0.830166 BFGS: 42 16:31:36 -185.776889 0.796041 BFGS: 43 16:31:36 -185.812106 0.755458 BFGS: 44 16:31:37 -185.839516 0.706254 BFGS: 45 16:31:37 -185.860127 0.643987 BFGS: 46 16:31:37 -185.874383 0.573681 BFGS: 47 16:31:38 -185.887792 0.495978 BFGS: 48 16:31:38 -185.903627 0.411283 BFGS: 49 16:31:38 -185.922259 0.320499 BFGS: 50 16:31:38 -185.942580 0.228383 BFGS: 51 16:31:39 -185.962446 0.144575 BFGS: 52 16:31:39 -185.976189 0.106046 BFGS: 53 16:31:39 -185.980170 0.094439 BFGS: 54 16:31:39 -185.984255 0.056730 BFGS: 55 16:31:40 -185.986163 0.041609 BFGS: 56 16:31:40 -185.987222 0.017406 BFGS: 57 16:31:40 -185.987451 0.010526 BFGS: 58 16:31:41 -185.987477 0.002564 BFGS: 59 16:31:41 -185.987479 0.001777 BFGS: 60 16:31:41 -185.987479 0.001303 BFGS: 61 16:31:42 -185.987480 0.000191 BFGS: 62 16:31:42 -185.987480 0.000057 BFGS: 63 16:31:42 -185.987480 0.000004 BFGS: 64 16:31:42 -185.987480 0.000000 BFGS: 65 16:31:43 -185.987480 0.000000 Minimization converged after 65 steps. Maximum force component: 4.133695713851029e-09 eV/Angstrom Maximum stress component: 2.1552759103215545e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[6.79135269e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 6.79135269e-01 2.50000000e-01] [3.20864731e-01 3.20864731e-01 2.50000000e-01] [3.45801936e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.24686024e-02 5.83333333e-01] [9.87531398e-01 6.54198064e-01 5.83333333e-01] [1.24686024e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.45801936e-01 9.16666667e-01] [6.54198064e-01 9.87531398e-01 9.16666667e-01] [3.20864731e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 3.20864731e-01 7.50000000e-01] [6.79135269e-01 6.79135269e-01 7.50000000e-01] [9.87531398e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.54198064e-01 8.33333333e-02] [3.45801936e-01 1.24686024e-02 8.33333333e-02] [6.54198064e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.87531398e-01 4.16666667e-01] [1.24686024e-02 3.45801936e-01 4.16666667e-01] [1.00000000e+00 1.00000000e+00 8.30665133e-01] [1.00000000e+00 1.00000000e+00 6.69334867e-01] [6.66666667e-01 3.33333333e-01 1.63998466e-01] [6.66666667e-01 3.33333333e-01 2.66820063e-03] [3.33333333e-01 6.66666667e-01 4.97331799e-01] [3.33333333e-01 6.66666667e-01 3.36001534e-01] [1.00000000e+00 8.92804567e-18 1.69334867e-01] [1.00000000e+00 6.36283701e-17 3.30665133e-01] [6.66666667e-01 3.33333333e-01 5.02668201e-01] [6.66666667e-01 3.33333333e-01 6.63998466e-01] [3.33333333e-01 6.66666667e-01 8.36001534e-01] [3.33333333e-01 6.66666667e-01 9.97331799e-01]] cellpar = Cell([[4.9114845653225325, 5.010105528680696e-18, 1.5224142452961748e-16], [-2.4557422826612663, 4.253470403864478, 3.470944355673683e-16], [1.593627344732518e-17, 1.7686143437800988e-15, 13.998853931605957]]) forces = [[ 2.12522048e-09 2.16789419e-27 6.58729112e-26] [-1.06261024e-09 1.84049492e-09 1.50187873e-25] [-1.06261024e-09 -1.84049492e-09 -2.16062318e-25] [ 2.12522048e-09 2.16714855e-27 6.58764389e-26] [-1.06261024e-09 1.84049492e-09 1.50190021e-25] [-1.06261024e-09 -1.84049492e-09 -2.16063852e-25] [ 2.12522048e-09 2.16798740e-27 6.58749051e-26] [-1.06261024e-09 1.84049492e-09 1.50187567e-25] [-1.06261024e-09 -1.84049492e-09 -2.16064159e-25] [-2.12522048e-09 -2.16677573e-27 -6.58753077e-26] [ 1.06261024e-09 -1.84049492e-09 -1.50188410e-25] [ 1.06261024e-09 1.84049492e-09 2.16065002e-25] [-2.12522048e-09 -2.16789419e-27 -6.58739848e-26] [ 1.06261024e-09 -1.84049492e-09 -1.50191459e-25] [ 1.06261024e-09 1.84049492e-09 2.16063545e-25] [-2.12522048e-09 -2.16677573e-27 -6.58752119e-26] [ 1.06261024e-09 -1.84049492e-09 -1.50188180e-25] [ 1.06261024e-09 1.84049492e-09 2.16065156e-25] [ 4.70534879e-27 5.22250955e-25 4.13369571e-09] [-4.70525462e-27 -5.22251048e-25 -4.13369571e-09] [ 4.70544969e-27 5.22250815e-25 4.13369571e-09] [-4.70538915e-27 -5.22251002e-25 -4.13369571e-09] [ 4.70557749e-27 5.22250862e-25 4.13369571e-09] [-4.70552368e-27 -5.22250955e-25 -4.13369571e-09] [-4.70536225e-27 -5.22251235e-25 -4.13369571e-09] [ 4.70546987e-27 5.22251235e-25 4.13369571e-09] [-4.70522772e-27 -5.22251048e-25 -4.13369571e-09] [ 4.70571202e-27 5.22251048e-25 4.13369571e-09] [-4.70514700e-27 -5.22251235e-25 -4.13369571e-09] [ 4.70557749e-27 5.22251235e-25 4.13369571e-09]] stress = [-2.15527591e-10 -2.15527591e-10 -1.81125809e-10 -2.57816357e-25 -9.91260821e-26 8.10031590e-26] energy per atom = -6.199582652317334 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0