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 16:14:26 -29.449692 12.363134 BFGS: 1 16:14:26 -31.303628 13.010505 BFGS: 2 16:14:26 -33.244874 13.667553 BFGS: 3 16:14:26 -35.270006 14.288559 BFGS: 4 16:14:26 -37.380932 14.814577 BFGS: 5 16:14:26 -39.576125 15.241756 BFGS: 6 16:14:26 -41.853017 15.582642 BFGS: 7 16:14:26 -44.166862 15.679206 BFGS: 8 16:14:26 -46.471227 15.675968 BFGS: 9 16:14:26 -48.782620 15.383106 BFGS: 10 16:14:26 -50.956534 14.696956 BFGS: 11 16:14:26 -52.917108 13.467010 BFGS: 12 16:14:26 -54.659244 11.526988 BFGS: 13 16:14:26 -56.078161 8.649050 BFGS: 14 16:14:26 -57.063043 4.642554 BFGS: 15 16:14:26 -57.547678 2.288870 BFGS: 16 16:14:26 -57.609391 1.208310 BFGS: 17 16:14:26 -57.628321 0.471708 BFGS: 18 16:14:26 -57.630323 0.300017 BFGS: 19 16:14:26 -57.631506 0.130637 BFGS: 20 16:14:26 -57.631871 0.187552 BFGS: 21 16:14:26 -57.632320 3.014702 BFGS: 22 16:14:27 -57.653425 4.030208 BFGS: 23 16:14:27 -57.899119 4.411247 BFGS: 24 16:14:27 -58.138714 5.116866 BFGS: 25 16:14:27 -58.356813 7.630066 BFGS: 26 16:14:27 -58.537969 12.641293 BFGS: 27 16:14:27 -58.672690 18.138293 BFGS: 28 16:14:27 -58.771703 23.735702 BFGS: 29 16:14:27 -58.870218 28.870571 BFGS: 30 16:14:27 -58.949230 33.839956 BFGS: 31 16:14:27 -59.017275 38.740921 BFGS: 32 16:14:27 -59.079537 43.116513 BFGS: 33 16:14:27 -59.125005 48.172374 BFGS: 34 16:14:27 -59.178195 52.161071 BFGS: 35 16:14:27 -59.255054 51.843865 BFGS: 36 16:14:27 -59.325734 55.651440 BFGS: 37 16:14:27 -59.437386 56.467435 BFGS: 38 16:14:27 -59.581129 55.066115 BFGS: 39 16:14:27 -59.711810 53.088024 BFGS: 40 16:14:27 -59.850861 49.685548 BFGS: 41 16:14:27 -59.950985 47.155426 BFGS: 42 16:14:27 -60.086373 42.246564 BFGS: 43 16:14:27 -60.193621 38.070418 BFGS: 44 16:14:27 -60.315557 33.157103 BFGS: 45 16:14:27 -60.442265 28.516321 BFGS: 46 16:14:27 -60.584075 24.061802 BFGS: 47 16:14:27 -60.722428 19.990142 BFGS: 48 16:14:27 -60.854460 16.098030 BFGS: 49 16:14:27 -60.966312 12.628586 BFGS: 50 16:14:27 -61.072042 9.088687 BFGS: 51 16:14:27 -61.168959 5.980176 BFGS: 52 16:14:27 -61.271742 6.488165 BFGS: 53 16:14:27 -61.374420 7.162332 BFGS: 54 16:14:27 -61.480097 8.156464 BFGS: 55 16:14:27 -61.663576 10.394407 BFGS: 56 16:14:27 -61.820837 12.264279 BFGS: 57 16:14:27 -61.977872 14.318423 BFGS: 58 16:14:27 -62.130783 16.434528 BFGS: 59 16:14:27 -62.282390 18.571754 BFGS: 60 16:14:27 -62.450440 20.646834 BFGS: 61 16:14:27 -62.718277 22.514940 BFGS: 62 16:14:27 -63.389005 23.991658 BFGS: 63 16:14:27 -63.798286 24.555663 BFGS: 64 16:14:27 -64.170301 24.898664 BFGS: 65 16:14:27 -64.509395 24.933658 BFGS: 66 16:14:27 -64.817283 24.477714 BFGS: 67 16:14:27 -65.129118 23.044621 BFGS: 68 16:14:27 -65.556881 19.128291 BFGS: 69 16:14:27 -66.258008 17.547931 BFGS: 70 16:14:27 -67.188852 15.141908 BFGS: 71 16:14:27 -67.566088 13.787081 BFGS: 72 16:14:27 -67.659952 13.442022 BFGS: 73 16:14:27 -67.662488 13.169709 BFGS: 74 16:14:27 -67.664313 13.130784 BFGS: 75 16:14:27 -67.666041 12.952385 BFGS: 76 16:14:27 -67.666434 12.896618 BFGS: 77 16:14:27 -67.667358 12.732277 BFGS: 78 16:14:27 -67.668231 12.655835 BFGS: 79 16:14:27 -67.672861 12.382434 BFGS: 80 16:14:27 -67.682587 11.999047 BFGS: 81 16:14:27 -67.710148 11.220049 BFGS: 82 16:14:27 -67.776527 9.833488 BFGS: 83 16:14:27 -67.939024 7.094431 BFGS: 84 16:14:27 -68.259376 5.742699 BFGS: 85 16:14:27 -68.657671 5.144958 BFGS: 86 16:14:27 -68.957069 2.736874 BFGS: 87 16:14:27 -69.070914 0.827771 BFGS: 88 16:14:27 -69.081826 0.128032 BFGS: 89 16:14:27 -69.081867 0.011298 BFGS: 90 16:14:27 -69.081870 0.004049 BFGS: 91 16:14:27 -69.081870 0.001193 BFGS: 92 16:14:27 -69.081870 0.000084 BFGS: 93 16:14:27 -69.081870 0.000003 BFGS: 94 16:14:27 -69.081870 0.000000 BFGS: 95 16:14:27 -69.081870 0.000000 BFGS: 96 16:14:27 -69.081870 0.000000 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.