element(s): ['Te'] AFLOW prototype label: A_oP4_26_2a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1928', '1.4212917', '2.8468429', '0.52848987', '0.76041348', '0.98792313', '0.0095865201'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te', 'Te'] representative atom coordinates = [[0. 0.52848987 0.76041348] [0. 0.98792313 0.00958652]] spacegroup = 26 cell = [[3.1928, 0, 0], [0, 4.5379, 0], [0, 0, 9.0894]] ========================================= Step Time Energy fmax BFGS: 0 17:03:29 -29.449692 12.3631 BFGS: 1 17:03:29 -31.303628 13.0105 BFGS: 2 17:03:29 -33.244874 13.6676 BFGS: 3 17:03:29 -35.270006 14.2886 BFGS: 4 17:03:29 -37.380932 14.8146 BFGS: 5 17:03:29 -39.576125 15.2418 BFGS: 6 17:03:29 -41.853017 15.5826 BFGS: 7 17:03:29 -44.166862 15.6792 BFGS: 8 17:03:29 -46.471227 15.6760 BFGS: 9 17:03:29 -48.782620 15.3831 BFGS: 10 17:03:29 -50.956534 14.6970 BFGS: 11 17:03:29 -52.917108 13.4670 BFGS: 12 17:03:29 -54.659244 11.5270 BFGS: 13 17:03:29 -56.078161 8.6491 BFGS: 14 17:03:29 -57.063043 4.6426 BFGS: 15 17:03:29 -57.547678 2.2889 BFGS: 16 17:03:29 -57.609391 1.2083 BFGS: 17 17:03:29 -57.628321 0.4717 BFGS: 18 17:03:29 -57.630323 0.3000 BFGS: 19 17:03:29 -57.631506 0.1306 BFGS: 20 17:03:29 -57.631871 0.1876 BFGS: 21 17:03:29 -57.632320 3.0147 BFGS: 22 17:03:29 -57.653425 4.0302 BFGS: 23 17:03:29 -57.899119 4.4112 BFGS: 24 17:03:29 -58.138714 5.1169 BFGS: 25 17:03:29 -58.356813 7.6301 BFGS: 26 17:03:29 -58.537969 12.6413 BFGS: 27 17:03:29 -58.672690 18.1383 BFGS: 28 17:03:29 -58.771703 23.7357 BFGS: 29 17:03:29 -58.870218 28.8706 BFGS: 30 17:03:29 -58.949230 33.8400 BFGS: 31 17:03:29 -59.017275 38.7409 BFGS: 32 17:03:29 -59.079537 43.1165 BFGS: 33 17:03:29 -59.125005 48.1724 BFGS: 34 17:03:29 -59.178195 52.1611 BFGS: 35 17:03:29 -59.255054 51.8439 BFGS: 36 17:03:29 -59.325734 55.6514 BFGS: 37 17:03:29 -59.437386 56.4674 BFGS: 38 17:03:29 -59.581129 55.0661 BFGS: 39 17:03:29 -59.711810 53.0880 BFGS: 40 17:03:29 -59.850861 49.6855 BFGS: 41 17:03:29 -59.950985 47.1554 BFGS: 42 17:03:29 -60.086373 42.2466 BFGS: 43 17:03:29 -60.193621 38.0704 BFGS: 44 17:03:29 -60.315557 33.1571 BFGS: 45 17:03:29 -60.442265 28.5163 BFGS: 46 17:03:29 -60.584075 24.0618 BFGS: 47 17:03:29 -60.722428 19.9901 BFGS: 48 17:03:29 -60.854460 16.0980 BFGS: 49 17:03:29 -60.966312 12.6286 BFGS: 50 17:03:29 -61.072042 9.0887 BFGS: 51 17:03:29 -61.168959 5.9802 BFGS: 52 17:03:29 -61.271742 6.4882 BFGS: 53 17:03:29 -61.374420 7.1623 BFGS: 54 17:03:29 -61.480097 8.1565 BFGS: 55 17:03:29 -61.663576 10.3944 BFGS: 56 17:03:29 -61.820837 12.2643 BFGS: 57 17:03:29 -61.977872 14.3184 BFGS: 58 17:03:29 -62.130783 16.4345 BFGS: 59 17:03:29 -62.282390 18.5718 BFGS: 60 17:03:29 -62.450440 20.6468 BFGS: 61 17:03:29 -62.718277 22.5149 BFGS: 62 17:03:29 -63.389005 23.9917 BFGS: 63 17:03:29 -63.798286 24.5557 BFGS: 64 17:03:29 -64.170301 24.8987 BFGS: 65 17:03:29 -64.509395 24.9337 BFGS: 66 17:03:29 -64.817283 24.4777 BFGS: 67 17:03:29 -65.129118 23.0446 BFGS: 68 17:03:29 -65.556881 19.1283 BFGS: 69 17:03:29 -66.258008 17.5479 BFGS: 70 17:03:29 -67.188852 15.1419 BFGS: 71 17:03:29 -67.566088 13.7871 BFGS: 72 17:03:29 -67.659952 13.4420 BFGS: 73 17:03:29 -67.662488 13.1697 BFGS: 74 17:03:29 -67.664313 13.1308 BFGS: 75 17:03:29 -67.666041 12.9524 BFGS: 76 17:03:29 -67.666434 12.8966 BFGS: 77 17:03:30 -67.667358 12.7323 BFGS: 78 17:03:30 -67.668231 12.6558 BFGS: 79 17:03:30 -67.672861 12.3824 BFGS: 80 17:03:30 -67.682587 11.9990 BFGS: 81 17:03:30 -67.710148 11.2200 BFGS: 82 17:03:30 -67.776527 9.8335 BFGS: 83 17:03:30 -67.939024 7.0944 BFGS: 84 17:03:30 -68.259376 5.7427 BFGS: 85 17:03:30 -68.657671 5.1450 BFGS: 86 17:03:30 -68.957069 2.7369 BFGS: 87 17:03:30 -69.070914 0.8278 BFGS: 88 17:03:30 -69.081826 0.1280 BFGS: 89 17:03:30 -69.081867 0.0113 BFGS: 90 17:03:30 -69.081870 0.0040 BFGS: 91 17:03:30 -69.081870 0.0012 BFGS: 92 17:03:30 -69.081870 0.0001 BFGS: 93 17:03:30 -69.081870 0.0000 BFGS: 94 17:03:30 -69.081870 0.0000 BFGS: 95 17:03:30 -69.081870 0.0000 BFGS: 96 17:03:30 -69.081870 0.0000 Minimization converged after 96 steps. Maximum force component: 5.963144768554238e-10 eV/Angstrom Maximum stress component: 2.8852457625583087e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Te'] basis = [[0.00000000e+00 3.75000000e-01 6.35000000e-01] [5.07142061e-34 6.25000000e-01 1.35000000e-01] [9.01633673e-35 1.25000000e-01 1.35000000e-01] [0.00000000e+00 8.75000000e-01 6.35000000e-01]] cellpar = Cell([2.6093555543301905, 5.3314786167222294, 4.617195921819046]) forces = [[ 0.00000000e+00 -4.37972784e-10 -4.54414350e-11] [ 4.02034880e-33 4.37972784e-10 -4.54414350e-11] [ 0.00000000e+00 -5.96314477e-10 4.54403054e-11] [-1.00508720e-33 5.96314477e-10 4.54403054e-11]] stress = [9.07667632e-12 1.59395028e-11 2.88524576e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -17.270467461096736 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP4_26_2a, while relaxed is A_hP1_191_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.