element(s): ['Na', 'O'] AFLOW prototype label: AB2_oP6_58_a_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2852', '1.3017129', '0.81097732', '0.87934512', '0.57767058'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.87934512 0.57767058 0. ]] spacegroup = 58 cell = [[4.2852, 0, 0], [0, 5.5781, 0], [0, 0, 3.4752]] ========================================= Step Time Energy fmax BFGS: 0 14:14:56 -48.523058 9.3748 BFGS: 1 14:14:56 -49.457503 7.9014 BFGS: 2 14:14:56 -50.508547 7.8517 BFGS: 3 14:14:56 -51.523970 7.4220 BFGS: 4 14:14:56 -52.458873 7.0214 BFGS: 5 14:14:56 -53.303534 6.4243 BFGS: 6 14:14:56 -54.033073 5.7408 BFGS: 7 14:14:56 -54.635899 4.9262 BFGS: 8 14:14:56 -55.111847 4.0319 BFGS: 9 14:14:56 -55.475237 3.4229 BFGS: 10 14:14:56 -55.751993 3.0810 BFGS: 11 14:14:56 -55.974764 2.8236 BFGS: 12 14:14:57 -56.172287 2.6577 BFGS: 13 14:14:57 -56.361306 2.5230 BFGS: 14 14:14:57 -56.548771 3.2336 BFGS: 15 14:14:57 -56.736228 3.8865 BFGS: 16 14:14:57 -56.923339 4.4958 BFGS: 17 14:14:57 -57.108349 5.3555 BFGS: 18 14:14:57 -57.291068 6.4135 BFGS: 19 14:14:58 -57.470098 7.4403 BFGS: 20 14:14:58 -57.646256 8.4639 BFGS: 21 14:14:58 -57.819075 9.4330 BFGS: 22 14:14:59 -57.990472 10.3913 BFGS: 23 14:14:59 -58.162004 11.2414 BFGS: 24 14:14:59 -58.334679 12.1054 BFGS: 25 14:14:59 -58.508796 12.7759 BFGS: 26 14:14:59 -58.691778 13.5805 BFGS: 27 14:15:00 -58.876302 13.9744 BFGS: 28 14:15:00 -59.076383 14.6940 BFGS: 29 14:15:00 -59.283769 14.9372 BFGS: 30 14:15:00 -59.516119 15.3174 BFGS: 31 14:15:01 -59.773424 15.4171 BFGS: 32 14:15:01 -60.069181 15.4635 BFGS: 33 14:15:01 -60.411886 15.2932 BFGS: 34 14:15:02 -60.817657 14.9660 BFGS: 35 14:15:02 -61.318183 14.3659 BFGS: 36 14:15:02 -61.968178 13.4031 BFGS: 37 14:15:02 -62.828648 11.8148 BFGS: 38 14:15:03 -63.803460 9.6138 BFGS: 39 14:15:03 -65.007563 6.1911 BFGS: 40 14:15:03 -65.911305 3.9731 BFGS: 41 14:15:03 -66.562700 3.7917 BFGS: 42 14:15:04 -67.110557 4.4356 BFGS: 43 14:15:04 -67.555614 4.4105 BFGS: 44 14:15:04 -67.842105 3.9986 BFGS: 45 14:15:04 -68.037522 3.4355 BFGS: 46 14:15:04 -68.179542 2.7938 BFGS: 47 14:15:05 -68.287084 2.1126 BFGS: 48 14:15:05 -68.369373 1.4814 BFGS: 49 14:15:05 -68.426986 1.4175 BFGS: 50 14:15:06 -68.455474 0.7373 BFGS: 51 14:15:06 -68.465857 0.5155 BFGS: 52 14:15:06 -68.470156 0.2049 BFGS: 53 14:15:06 -68.470619 0.0484 BFGS: 54 14:15:07 -68.470657 0.0099 BFGS: 55 14:15:07 -68.470662 0.0070 BFGS: 56 14:15:07 -68.470663 0.0025 BFGS: 57 14:15:08 -68.470663 0.0003 BFGS: 58 14:15:08 -68.470663 0.0000 BFGS: 59 14:15:08 -68.470663 0.0000 BFGS: 60 14:15:08 -68.470663 0.0000 BFGS: 61 14:15:09 -68.470663 0.0000 BFGS: 62 14:15:09 -68.470663 0.0000 Minimization converged after 62 steps. Maximum force component: 2.5011619589216118e-09 eV/Angstrom Maximum stress component: 1.2618868327174757e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 6.13704646e-01 0.00000000e+00] [9.94670960e-13 3.86295354e-01 1.40956466e-35] [5.00000000e-01 1.13704646e-01 5.00000000e-01] [5.00000000e-01 8.86295354e-01 5.00000000e-01]] cellpar = Cell([[3.098528504509257, -1.3250154396255318e-34, 0.0], [4.4705195461468924e-36, 5.769145026669522, 0.0], [0.0, 0.0, 3.0985285045300843]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.76546517e-10 2.50116196e-09 0.00000000e+00] [-1.76546517e-10 -2.50116196e-09 0.00000000e+00] [-1.76546517e-10 2.50116196e-09 0.00000000e+00] [ 1.76546517e-10 -2.50116196e-09 0.00000000e+00]] stress = [-2.48292927e-11 -1.26188683e-10 6.81152082e-12 0.00000000e+00 0.00000000e+00 4.41299547e-32] energy per atom = -11.411777128773677 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP6_58_a_g, while relaxed is AB2_tI6_139_a_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.