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 17:17:06 -99.208667 52.095895 BFGS: 1 17:17:07 -106.853919 49.853785 BFGS: 2 17:17:07 -114.168632 47.688270 BFGS: 3 17:17:08 -121.164102 45.596801 BFGS: 4 17:17:09 -127.851251 43.576912 BFGS: 5 17:17:11 -134.240636 41.626224 BFGS: 6 17:17:12 -140.342463 39.742436 BFGS: 7 17:17:14 -146.166601 37.923328 BFGS: 8 17:17:15 -151.722588 36.166754 BFGS: 9 17:17:17 -157.019650 34.470641 BFGS: 10 17:17:19 -162.066703 32.832985 BFGS: 11 17:17:20 -166.872371 31.251850 BFGS: 12 17:17:20 -171.444991 29.725368 BFGS: 13 17:17:20 -175.795305 28.278670 BFGS: 14 17:17:20 -179.929758 26.855752 BFGS: 15 17:17:20 -183.854773 25.505501 BFGS: 16 17:17:20 -187.581414 24.189846 BFGS: 17 17:17:20 -191.113325 22.909873 BFGS: 18 17:17:21 -194.456611 21.674591 BFGS: 19 17:17:22 -197.617863 20.482530 BFGS: 20 17:17:22 -200.603459 19.332265 BFGS: 21 17:17:23 -203.419564 18.222419 BFGS: 22 17:17:23 -206.072139 17.151663 BFGS: 23 17:17:24 -208.566953 16.118709 BFGS: 24 17:17:24 -210.909580 15.122316 BFGS: 25 17:17:25 -213.105415 14.161280 BFGS: 26 17:17:25 -215.159674 13.234438 BFGS: 27 17:17:25 -217.077400 12.340668 BFGS: 28 17:17:25 -218.863473 11.478883 BFGS: 29 17:17:25 -220.522612 10.648031 BFGS: 30 17:17:25 -222.059378 9.847096 BFGS: 31 17:17:25 -223.479612 9.086258 BFGS: 32 17:17:25 -224.786394 8.342091 BFGS: 33 17:17:26 -225.983592 7.624992 BFGS: 34 17:17:27 -227.075201 6.934072 BFGS: 35 17:17:28 -228.065080 6.268472 BFGS: 36 17:17:29 -228.956966 5.627359 BFGS: 37 17:17:29 -229.754472 5.009929 BFGS: 38 17:17:29 -230.461090 4.415405 BFGS: 39 17:17:30 -231.080201 3.843034 BFGS: 40 17:17:30 -231.615072 3.292087 BFGS: 41 17:17:31 -232.068863 2.761862 BFGS: 42 17:17:31 -232.444632 2.251676 BFGS: 43 17:17:31 -232.745335 1.760870 BFGS: 44 17:17:32 -232.973830 1.288807 BFGS: 45 17:17:32 -233.132883 0.834869 BFGS: 46 17:17:32 -233.226260 0.413169 BFGS: 47 17:17:32 -233.256872 0.023681 BFGS: 48 17:17:32 -233.256974 0.000832 BFGS: 49 17:17:32 -233.256974 0.000001 BFGS: 50 17:17:32 -233.256974 0.000000 Minimization converged after 50 steps. Maximum force component: 1.1417958457317047e-29 eV/Angstrom Maximum stress component: 2.6729609927127183e-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 0.00000000e+00 0.00000000e+00] [0.00000000e+00 2.55478107e-33 5.00000000e-01] [0.00000000e+00 5.00000000e-01 1.70318738e-33] [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([[7.236990945899471, 3.957883046540873e-33, 1.0128735197066201e-32], [-7.456561487191328e-33, 7.236990945899471, 1.4123872096788972e-17], [-1.5065442783269625e-33, 1.412387209678897e-17, 7.236990945899471]]) forces = [[-9.51496538e-31 -2.85448961e-30 -7.61197230e-30] [ 1.14179585e-29 -3.80598615e-30 -2.85448961e-30] [-9.51496538e-31 2.37874135e-30 -1.90299308e-30] [ 1.90299308e-30 -5.70897923e-30 1.90299308e-30] [-4.28173442e-30 -4.28173442e-30 9.51496538e-31] [ 1.90299308e-30 -2.85448961e-30 -1.90299308e-30] [-9.51496538e-31 6.66047577e-30 1.29987323e-47] [-3.80598615e-30 -6.18472750e-30 -2.37874135e-30] [-9.51496538e-31 -5.70897923e-30 -1.11417705e-47] [ 1.90299308e-30 -4.75748269e-30 -3.80598615e-30] [-1.90299308e-30 -1.14179585e-29 -1.90299308e-30] [ 1.90299308e-30 9.51496538e-31 -5.70897923e-30] [-2.85448961e-30 -9.51496538e-31 -4.75748269e-30] [ 5.70897923e-30 -3.33023788e-30 9.51496538e-31] [-2.85448961e-30 -2.85448961e-30 -1.90299308e-30] [-1.90299308e-30 -3.80598615e-30 -7.61197230e-30] [ 6.69021003e-32 3.34510502e-32 -8.17692337e-32] [-9.66363672e-32 -1.04069934e-31 -2.08139868e-31] [ 1.78405601e-31 -5.27783236e-31 1.78405601e-31] [-8.17692337e-32 -2.00706301e-31 -1.57963292e-31] [ 1.41237767e-31 2.67608401e-31 5.94685336e-32] [-2.82475535e-31 -2.41590918e-31 1.52388117e-31] [ 2.08139868e-31 8.92028004e-32 -2.97342668e-32] [-1.59821684e-31 1.48671334e-31 7.43356670e-33]] stress = [-2.67296099e-12 -2.67296099e-12 -2.67296099e-12 -8.14641919e-28 7.84482295e-35 2.69110776e-50] energy per atom = -9.719040578259014 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0