element(s): ['Cr', 'Ni'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5911'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5911, 0, 0], [0, 6.5911, 0], [0, 0, 6.5911]] ========================================= Step Time Energy fmax BFGS: 0 15:50:03 -99.208667 52.095895 BFGS: 1 15:50:03 -106.853919 49.853785 BFGS: 2 15:50:03 -114.168632 47.688270 BFGS: 3 15:50:03 -121.164102 45.596801 BFGS: 4 15:50:03 -127.851251 43.576912 BFGS: 5 15:50:03 -134.240636 41.626224 BFGS: 6 15:50:03 -140.342463 39.742436 BFGS: 7 15:50:03 -146.166601 37.923328 BFGS: 8 15:50:03 -151.722588 36.166754 BFGS: 9 15:50:03 -157.019650 34.470641 BFGS: 10 15:50:03 -162.066703 32.832985 BFGS: 11 15:50:03 -166.872371 31.251850 BFGS: 12 15:50:03 -171.444991 29.725368 BFGS: 13 15:50:04 -175.795305 28.278670 BFGS: 14 15:50:04 -179.929758 26.855752 BFGS: 15 15:50:04 -183.854773 25.505501 BFGS: 16 15:50:04 -187.581414 24.189846 BFGS: 17 15:50:04 -191.113325 22.909873 BFGS: 18 15:50:04 -194.456611 21.674591 BFGS: 19 15:50:04 -197.617863 20.482530 BFGS: 20 15:50:04 -200.603459 19.332265 BFGS: 21 15:50:04 -203.419564 18.222419 BFGS: 22 15:50:04 -206.072139 17.151663 BFGS: 23 15:50:04 -208.566953 16.118709 BFGS: 24 15:50:04 -210.909580 15.122316 BFGS: 25 15:50:04 -213.105415 14.161280 BFGS: 26 15:50:04 -215.159674 13.234438 BFGS: 27 15:50:04 -217.077400 12.340668 BFGS: 28 15:50:04 -218.863473 11.478883 BFGS: 29 15:50:04 -220.522612 10.648031 BFGS: 30 15:50:04 -222.059378 9.847096 BFGS: 31 15:50:04 -223.479612 9.086258 BFGS: 32 15:50:04 -224.786394 8.342091 BFGS: 33 15:50:04 -225.983592 7.624992 BFGS: 34 15:50:04 -227.075201 6.934072 BFGS: 35 15:50:04 -228.065080 6.268472 BFGS: 36 15:50:04 -228.956966 5.627359 BFGS: 37 15:50:04 -229.754472 5.009929 BFGS: 38 15:50:05 -230.461090 4.415405 BFGS: 39 15:50:05 -231.080201 3.843034 BFGS: 40 15:50:05 -231.615072 3.292087 BFGS: 41 15:50:05 -232.068863 2.761862 BFGS: 42 15:50:05 -232.444632 2.251676 BFGS: 43 15:50:05 -232.745335 1.760870 BFGS: 44 15:50:05 -232.973830 1.288807 BFGS: 45 15:50:05 -233.132883 0.834869 BFGS: 46 15:50:05 -233.226260 0.413169 BFGS: 47 15:50:05 -233.256872 0.023681 BFGS: 48 15:50:05 -233.256974 0.000832 BFGS: 49 15:50:05 -233.256974 0.000001 BFGS: 50 15:50:05 -233.256974 0.000000 Minimization converged after 50 steps. Maximum force component: 9.039217112042661e-30 eV/Angstrom Maximum stress component: 2.672796962378818e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.90539505e-33 0.00000000e+00] [5.45545361e-33 0.00000000e+00 5.00000000e-01] [2.70653950e-33 5.00000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[7.23699094589947, 1.5163973981877734e-33, -3.6911951726800745e-34], [1.0958932524431972e-32, 7.23699094589947, -8.763400456844466e-18], [3.2326888445117792e-34, -8.763400456844472e-18, 7.23699094589947]]) forces = [[-1.02583221e-30 2.79502108e-30 -1.78405601e-31] [-4.10332882e-30 -8.56346884e-30 4.46014002e-30] [ 3.80598615e-30 -4.75748269e-31 2.85448961e-30] [ 9.51496538e-31 -2.37874135e-30 -3.27076935e-31] [ 6.77941283e-30 -3.21130082e-30 -4.60881136e-30] [-2.79502108e-30 -1.42724481e-30 -1.18937067e-31] [ 9.51496538e-31 -5.70897923e-30 1.42724481e-30] [-2.05166441e-30 2.61661548e-30 4.46014002e-31] [ 2.17060148e-30 -1.47184621e-30 -4.22226589e-30] [-2.85448961e-30 -1.24883921e-30 3.19643368e-31] [-1.90299308e-30 -9.03921711e-30 1.90299308e-30] [ 3.30050362e-30 2.64634975e-30 3.92492322e-30] [-1.90299308e-30 3.09236375e-30 -6.54153870e-31] [ 6.16986036e-31 -4.06616099e-30 1.78405601e-30] [ 2.55714695e-30 -9.51496538e-31 -5.93198623e-30] [-1.42724481e-30 2.85448961e-30 -3.45655201e-48] [-4.83181836e-32 1.52388117e-31 -1.15220284e-31] [-3.15926585e-32 -8.92028004e-32 8.72958619e-32] [ 5.57517503e-32 -3.75395119e-31 -2.23007001e-32] [-3.71678335e-32 -1.98847909e-31 9.31518828e-32] [-1.26370634e-31 2.37874135e-31 -8.92028004e-32] [ 1.18937067e-31 -8.92028004e-32 -5.20349669e-32] [-1.18937067e-31 1.26370634e-31 -2.97342668e-32] [ 6.69021003e-32 2.00706301e-31 5.94685336e-32]] stress = [-2.67279696e-12 -2.67279696e-12 -2.67279696e-12 -1.96934854e-30 -7.47487478e-62 -5.26772971e-61] energy per atom = -9.719040578259039 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0