element(s): ['Hg', 'S'] AFLOW prototype label: AB_hP6_152_a_b Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.3459', '2.2169171', '0.73325197', '0.47593163'] Parameter values for parameter set 1: ['3.9673', '2.4698409', '0.36852484', '0.24292645'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'S'] representative atom coordinates = [[0.73325197 0. 0.33333333] [0.47593163 0. 0.83333333]] spacegroup = 152 cell = [[4.3459, 0, 0], [-2.17295, 3.7636598023068, 0], [0, 0, 9.6345]] ========================================= Step Time Energy fmax BFGS: 0 15:55:58 -6.944760 1.7437 BFGS: 1 15:55:58 -7.060208 1.7482 BFGS: 2 15:55:58 -7.299132 1.7698 BFGS: 3 15:55:58 -7.547817 1.7830 BFGS: 4 15:55:58 -7.807435 1.7981 BFGS: 5 15:55:58 -8.081212 1.8206 BFGS: 6 15:55:58 -8.372638 1.8548 BFGS: 7 15:55:58 -8.685245 1.9043 BFGS: 8 15:55:58 -9.021788 1.9707 BFGS: 9 15:55:58 -9.384416 2.0562 BFGS: 10 15:55:58 -9.774043 2.1579 BFGS: 11 15:55:58 -10.191205 2.2739 BFGS: 12 15:55:58 -10.636010 2.4061 BFGS: 13 15:55:58 -11.108496 2.5546 BFGS: 14 15:55:58 -11.611875 2.7096 BFGS: 15 15:55:58 -12.142842 2.8744 BFGS: 16 15:55:58 -12.703414 3.0651 BFGS: 17 15:55:58 -13.290842 3.2460 BFGS: 18 15:55:58 -13.904975 3.4297 BFGS: 19 15:55:58 -14.547833 3.6157 BFGS: 20 15:55:58 -15.215482 3.8193 BFGS: 21 15:55:58 -15.901414 4.0026 BFGS: 22 15:55:58 -16.605384 4.1885 BFGS: 23 15:55:58 -17.319837 4.3544 BFGS: 24 15:55:58 -18.042077 4.5217 BFGS: 25 15:55:59 -18.760184 4.6534 BFGS: 26 15:55:59 -19.466273 4.7551 BFGS: 27 15:55:59 -20.139496 4.8240 BFGS: 28 15:55:59 -20.784879 4.8972 BFGS: 29 15:55:59 -21.400138 4.9136 BFGS: 30 15:55:59 -21.984798 4.9072 BFGS: 31 15:55:59 -22.537954 4.8843 BFGS: 32 15:55:59 -23.060176 4.8435 BFGS: 33 15:55:59 -23.551473 4.8066 BFGS: 34 15:55:59 -24.012230 4.7632 BFGS: 35 15:55:59 -24.442295 4.7244 BFGS: 36 15:55:59 -24.843630 4.6989 BFGS: 37 15:55:59 -25.220273 4.7837 BFGS: 38 15:55:59 -25.574390 4.7987 BFGS: 39 15:55:59 -25.912010 4.8389 BFGS: 40 15:55:59 -26.235847 4.9096 BFGS: 41 15:55:59 -26.549955 4.9897 BFGS: 42 15:55:59 -26.857799 5.0866 BFGS: 43 15:55:59 -27.161862 5.1970 BFGS: 44 15:55:59 -27.463886 5.3178 BFGS: 45 15:55:59 -27.764934 5.4523 BFGS: 46 15:55:59 -28.065184 5.5885 BFGS: 47 15:55:59 -28.364548 5.7244 BFGS: 48 15:55:59 -28.663200 6.4114 BFGS: 49 15:55:59 -28.960089 7.2047 BFGS: 50 15:55:59 -29.255264 8.0399 BFGS: 51 15:56:00 -29.547850 8.9220 BFGS: 52 15:56:00 -29.837259 9.8515 BFGS: 53 15:56:00 -30.123310 10.8286 BFGS: 54 15:56:00 -30.405244 11.8657 BFGS: 55 15:56:00 -30.682523 12.9459 BFGS: 56 15:56:00 -30.952649 14.0782 BFGS: 57 15:56:00 -31.214727 15.2556 BFGS: 58 15:56:00 -31.465937 16.4642 BFGS: 59 15:56:00 -31.704846 17.6828 BFGS: 60 15:56:00 -31.928039 18.9549 BFGS: 61 15:56:00 -32.137095 20.2053 BFGS: 62 15:56:00 -32.329630 21.4505 BFGS: 63 15:56:00 -32.529203 22.4141 BFGS: 64 15:56:00 -32.754369 23.2620 BFGS: 65 15:56:00 -33.162429 22.9948 BFGS: 66 15:56:00 -34.089242 20.9261 BFGS: 67 15:56:00 -35.241851 17.5808 BFGS: 68 15:56:00 -36.535838 13.9669 BFGS: 69 15:56:01 -37.837659 10.2555 BFGS: 70 15:56:01 -39.032280 6.4922 BFGS: 71 15:56:01 -40.047415 3.0053 BFGS: 72 15:56:01 -40.643480 1.9164 BFGS: 73 15:56:01 -40.918176 1.2627 BFGS: 74 15:56:01 -41.017916 0.6823 BFGS: 75 15:56:01 -41.034068 0.5524 BFGS: 76 15:56:01 -41.044416 0.0976 BFGS: 77 15:56:01 -41.044729 0.0321 BFGS: 78 15:56:01 -41.044765 0.0160 BFGS: 79 15:56:01 -41.044773 0.0008 BFGS: 80 15:56:01 -41.044773 0.0001 BFGS: 81 15:56:01 -41.044773 0.0000 BFGS: 82 15:56:01 -41.044773 0.0000 BFGS: 83 15:56:01 -41.044773 0.0000 Minimization converged after 83 steps. Maximum force component: 2.5149853871986663e-10 eV/Angstrom Maximum stress component: 1.750234971614302e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'S', 'S', 'S'] basis = [[6.66666667e-01 6.12084616e-33 3.33333330e-01] [1.00000000e+00 6.66666667e-01 6.66666663e-01] [3.33333333e-01 3.33333333e-01 9.99999997e-01] [6.66666667e-01 0.00000000e+00 8.33333330e-01] [1.00000000e+00 6.66666667e-01 1.66666663e-01] [3.33333333e-01 3.33333333e-01 4.99999997e-01]] cellpar = Cell([[3.502084793965892, 1.5557335540589118e-17, -2.57137977766376e-35], [-1.751042396982946, 3.032894397781651, -5.253283446828417e-35], [-7.75836545487793e-35, -2.2485772744639315e-34, 4.289160390595359]]) forces = [[ 1.29622734e-10 5.75823967e-28 -9.51745304e-46] [-6.48113668e-11 1.12256580e-10 -1.12785032e-30] [-6.48113668e-11 -1.12256580e-10 -2.25570063e-30] [ 2.51498539e-10 1.11882872e-27 -1.84660936e-45] [-1.25749269e-10 2.17804124e-10 -3.77259029e-45] [-1.25749269e-10 -2.17804124e-10 5.61919966e-45]] stress = [-1.75023497e-11 -1.75023497e-11 1.21380190e-11 -1.56431160e-45 -5.42163391e-46 2.51542845e-27] energy per atom = -6.840795489590555 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Hg', 'S'] representative atom coordinates = [[0.36852484 0. 0.33333333] [0.24292645 0. 0.83333333]] spacegroup = 152 cell = [[3.9673, 0, 0], [-1.98365, 3.435782584434, 0], [0, 0, 9.7986]] ========================================= Step Time Energy fmax BFGS: 0 15:56:02 -8.982111 2.7740 BFGS: 1 15:56:02 -9.297471 2.8697 BFGS: 2 15:56:02 -9.709245 2.9892 BFGS: 3 15:56:02 -10.136840 3.1077 BFGS: 4 15:56:02 -10.580441 3.2267 BFGS: 5 15:56:02 -11.040046 3.3455 BFGS: 6 15:56:02 -11.516487 3.4841 BFGS: 7 15:56:02 -12.008238 3.6014 BFGS: 8 15:56:02 -12.516820 3.7146 BFGS: 9 15:56:02 -13.043916 3.8233 BFGS: 10 15:56:02 -13.586823 3.9274 BFGS: 11 15:56:02 -14.145450 4.0241 BFGS: 12 15:56:03 -14.718817 4.1083 BFGS: 13 15:56:03 -15.306144 4.1814 BFGS: 14 15:56:03 -15.907002 4.2484 BFGS: 15 15:56:03 -16.519127 4.3073 BFGS: 16 15:56:03 -17.143206 4.3194 BFGS: 17 15:56:03 -17.775563 4.3015 BFGS: 18 15:56:03 -18.418818 4.2517 BFGS: 19 15:56:03 -19.065844 4.1627 BFGS: 20 15:56:03 -19.712017 4.0212 BFGS: 21 15:56:03 -20.346942 3.8676 BFGS: 22 15:56:03 -20.965380 3.6480 BFGS: 23 15:56:03 -21.559776 3.3633 BFGS: 24 15:56:03 -22.125178 2.9810 BFGS: 25 15:56:03 -22.653829 2.5160 BFGS: 26 15:56:03 -23.135516 1.9105 BFGS: 27 15:56:03 -23.560207 1.7955 BFGS: 28 15:56:03 -23.914252 1.7424 BFGS: 29 15:56:03 -24.179232 1.6295 BFGS: 30 15:56:03 -24.337325 1.9326 BFGS: 31 15:56:03 -24.468075 1.5845 BFGS: 32 15:56:03 -24.632344 0.2552 BFGS: 33 15:56:03 -24.637072 0.0530 BFGS: 34 15:56:03 -24.637266 0.0098 BFGS: 35 15:56:03 -24.637273 0.0066 BFGS: 36 15:56:03 -24.637273 0.0044 BFGS: 37 15:56:03 -24.637274 0.0042 BFGS: 38 15:56:03 -24.637309 0.0236 BFGS: 39 15:56:03 -24.637462 0.0458 BFGS: 40 15:56:03 -24.638239 0.0803 BFGS: 41 15:56:03 -24.641371 0.1749 BFGS: 42 15:56:03 -24.653935 0.3870 BFGS: 43 15:56:04 -24.695412 0.7460 BFGS: 44 15:56:04 -24.761345 1.1120 BFGS: 45 15:56:04 -24.850721 1.4747 BFGS: 46 15:56:04 -24.963085 1.8487 BFGS: 47 15:56:04 -25.098322 2.2129 BFGS: 48 15:56:04 -25.255911 2.5831 BFGS: 49 15:56:04 -25.435523 2.9565 BFGS: 50 15:56:04 -25.638575 3.4288 BFGS: 51 15:56:04 -25.864627 3.8063 BFGS: 52 15:56:04 -26.113983 4.2021 BFGS: 53 15:56:04 -26.385656 4.6072 BFGS: 54 15:56:04 -26.680480 5.0340 BFGS: 55 15:56:04 -26.997993 5.4606 BFGS: 56 15:56:04 -27.338888 5.8998 BFGS: 57 15:56:04 -27.703381 6.3511 BFGS: 58 15:56:04 -28.091908 6.8148 BFGS: 59 15:56:04 -28.504909 7.2910 BFGS: 60 15:56:04 -28.942872 7.7806 BFGS: 61 15:56:04 -29.406369 8.2897 BFGS: 62 15:56:04 -29.895705 8.8164 BFGS: 63 15:56:04 -30.411755 9.3356 BFGS: 64 15:56:05 -30.954773 9.8671 BFGS: 65 15:56:05 -31.524924 10.3974 BFGS: 66 15:56:05 -32.122560 10.9268 BFGS: 67 15:56:05 -32.748867 11.5138 BFGS: 68 15:56:05 -33.400979 12.0143 BFGS: 69 15:56:05 -34.077772 12.4799 BFGS: 70 15:56:05 -34.777843 12.9175 BFGS: 71 15:56:05 -35.497182 13.2471 BFGS: 72 15:56:05 -36.231532 13.4598 BFGS: 73 15:56:05 -36.974152 13.5065 BFGS: 74 15:56:05 -37.716965 13.3247 BFGS: 75 15:56:05 -38.450749 12.8901 BFGS: 76 15:56:05 -39.152709 11.9589 BFGS: 77 15:56:05 -39.809188 10.5178 BFGS: 78 15:56:05 -40.366372 8.1830 BFGS: 79 15:56:05 -40.811418 4.8268 BFGS: 80 15:56:05 -41.014834 0.9942 BFGS: 81 15:56:05 -41.030978 0.4681 BFGS: 82 15:56:05 -41.042885 0.3379 BFGS: 83 15:56:05 -41.044622 0.0683 BFGS: 84 15:56:05 -41.044768 0.0123 BFGS: 85 15:56:05 -41.044772 0.0057 BFGS: 86 15:56:06 -41.044773 0.0008 BFGS: 87 15:56:06 -41.044773 0.0001 BFGS: 88 15:56:06 -41.044773 0.0000 BFGS: 89 15:56:06 -41.044773 0.0000 Minimization converged after 89 steps. Maximum force component: 7.264280501957042e-09 eV/Angstrom Maximum stress component: 4.779138172498814e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Hg', 'Hg', 'Hg', 'S', 'S', 'S'] basis = [[3.33333333e-01 0.00000000e+00 3.33333330e-01] [1.00000000e+00 3.33333333e-01 6.66666663e-01] [6.66666667e-01 6.66666667e-01 9.99999997e-01] [3.33333333e-01 2.56732154e-32 8.33333330e-01] [0.00000000e+00 3.33333333e-01 1.66666663e-01] [6.66666667e-01 6.66666667e-01 4.99999997e-01]] cellpar = Cell([[3.50208479396822, 1.5248526118880574e-17, -1.5306660557496232e-33], [-1.75104239698411, 3.032894397783671, -3.0613888643272327e-33], [-4.8306736376605406e-33, -1.3934593191271122e-32, 4.289160390698898]]) forces = [[-7.26428050e-09 -3.16327985e-26 3.17501952e-42] [ 3.63214025e-09 -6.29105145e-09 1.40981290e-30] [ 3.63214025e-09 6.29105145e-09 2.25570063e-30] [-4.66116021e-09 -2.02984791e-26 -4.51140126e-30] [ 2.33058011e-09 -4.03668316e-09 5.07532642e-30] [ 2.33058011e-09 4.03668316e-09 -6.11187477e-42]] stress = [ 3.17337067e-11 3.17337067e-11 4.77913817e-10 -1.44782853e-42 -5.01519059e-43 -7.44444112e-28] energy per atom = -6.840795489590561 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_hP6_152_a_b, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is AB_hP6_152_a_b, while relaxed is AB_cP2_221_a_b. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.