element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP40_156_8a6b6c_8a6b6c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7973', '16.355489', '0.087487667', '0.23746772', '0.33746665', '0.43746727', '0.53748936', '0.98746499', '0.73748775', '0.88746723', '0.95000557', '0.85000199', '0.70000823', '0.50001088', '0.40001156', '0.30001005', '0.2000034', '0.050015229', '0.38751548', '0.037515042', '0.18749196', '0.83749012', '0.58746688', '0.68748801', '0.15001238', '1.0753233e-05', '0.80001272', '0.35000728', '0.65001523', '0.55000934', '0.2875172', '0.78749007', '0.13749035', '0.93751586', '0.63751374', '0.48751473', '0.6000081', '0.45000815', '0.75001016', '0.25000995', '0.90001581', '0.10000513'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 8.7487667e-02] [0.0000000e+00 0.0000000e+00 2.3746772e-01] [0.0000000e+00 0.0000000e+00 3.3746665e-01] [0.0000000e+00 0.0000000e+00 4.3746727e-01] [0.0000000e+00 0.0000000e+00 5.3748936e-01] [0.0000000e+00 0.0000000e+00 9.8746499e-01] [0.0000000e+00 0.0000000e+00 7.3748775e-01] [0.0000000e+00 0.0000000e+00 8.8746723e-01] [6.6666667e-01 3.3333333e-01 3.8751548e-01] [6.6666667e-01 3.3333333e-01 3.7515042e-02] [6.6666667e-01 3.3333333e-01 1.8749196e-01] [6.6666667e-01 3.3333333e-01 8.3749012e-01] [6.6666667e-01 3.3333333e-01 5.8746688e-01] [6.6666667e-01 3.3333333e-01 6.8748801e-01] [3.3333333e-01 6.6666667e-01 2.8751720e-01] [3.3333333e-01 6.6666667e-01 7.8749007e-01] [3.3333333e-01 6.6666667e-01 1.3749035e-01] [3.3333333e-01 6.6666667e-01 9.3751586e-01] [3.3333333e-01 6.6666667e-01 6.3751374e-01] [3.3333333e-01 6.6666667e-01 4.8751473e-01] [0.0000000e+00 0.0000000e+00 9.5000557e-01] [0.0000000e+00 0.0000000e+00 8.5000199e-01] [0.0000000e+00 0.0000000e+00 7.0000823e-01] [0.0000000e+00 0.0000000e+00 5.0001088e-01] [0.0000000e+00 0.0000000e+00 4.0001156e-01] [0.0000000e+00 0.0000000e+00 3.0001005e-01] [0.0000000e+00 0.0000000e+00 2.0000340e-01] [0.0000000e+00 0.0000000e+00 5.0015229e-02] [6.6666667e-01 3.3333333e-01 1.5001238e-01] [6.6666667e-01 3.3333333e-01 1.0753233e-05] [6.6666667e-01 3.3333333e-01 8.0001272e-01] [6.6666667e-01 3.3333333e-01 3.5000728e-01] [6.6666667e-01 3.3333333e-01 6.5001523e-01] [6.6666667e-01 3.3333333e-01 5.5000934e-01] [3.3333333e-01 6.6666667e-01 6.0000810e-01] [3.3333333e-01 6.6666667e-01 4.5000815e-01] [3.3333333e-01 6.6666667e-01 7.5001016e-01] [3.3333333e-01 6.6666667e-01 2.5000995e-01] [3.3333333e-01 6.6666667e-01 9.0001581e-01] [3.3333333e-01 6.6666667e-01 1.0000513e-01]] spacegroup = 156 cell = [[3.7973, 0, 0], [-1.89865, 3.2885582657906, 0], [0, 0, 62.1067]] ========================================= Step Time Energy fmax BFGS: 0 15:36:58 -116.199548 3.2391 BFGS: 1 15:36:58 -116.642196 3.2260 BFGS: 2 15:36:58 -117.118556 3.2113 BFGS: 3 15:36:58 -117.592763 3.1959 BFGS: 4 15:36:58 -118.064677 3.1797 BFGS: 5 15:36:58 -118.534161 3.1627 BFGS: 6 15:36:58 -119.001073 3.1449 BFGS: 7 15:36:58 -119.465270 3.1262 BFGS: 8 15:36:59 -119.926609 3.1067 BFGS: 9 15:36:59 -120.384941 3.0861 BFGS: 10 15:36:59 -120.840118 3.0646 BFGS: 11 15:36:59 -121.291987 3.0421 BFGS: 12 15:36:59 -121.740599 3.0186 BFGS: 13 15:36:59 -122.189302 3.0109 BFGS: 14 15:36:59 -122.634194 2.9866 BFGS: 15 15:36:59 -123.075079 2.9599 BFGS: 16 15:36:59 -123.511974 2.9356 BFGS: 17 15:36:59 -123.944518 2.9069 BFGS: 18 15:36:59 -124.372577 2.8770 BFGS: 19 15:36:59 -124.795984 2.8456 BFGS: 20 15:36:59 -125.214562 2.8130 BFGS: 21 15:36:59 -125.628124 2.7791 BFGS: 22 15:36:59 -126.036476 2.7438 BFGS: 23 15:36:59 -126.439420 2.7071 BFGS: 24 15:36:59 -126.836749 2.6690 BFGS: 25 15:36:59 -127.228252 2.6295 BFGS: 26 15:36:59 -127.613713 2.5885 BFGS: 27 15:36:59 -127.992910 2.5460 BFGS: 28 15:36:59 -128.365616 2.5020 BFGS: 29 15:36:59 -128.731598 2.4564 BFGS: 30 15:36:59 -129.090617 2.4092 BFGS: 31 15:36:59 -129.442436 2.3608 BFGS: 32 15:37:00 -129.786832 2.3103 BFGS: 33 15:37:00 -130.123515 2.2580 BFGS: 34 15:37:00 -130.452226 2.2040 BFGS: 35 15:37:00 -130.772695 2.1481 BFGS: 36 15:37:00 -131.084649 2.0904 BFGS: 37 15:37:00 -131.387808 2.0308 BFGS: 38 15:37:00 -131.681883 1.9692 BFGS: 39 15:37:00 -131.966583 1.9057 BFGS: 40 15:37:00 -132.241606 1.8401 BFGS: 41 15:37:00 -132.506648 1.7726 BFGS: 42 15:37:00 -132.761563 1.7044 BFGS: 43 15:37:00 -133.006002 1.6329 BFGS: 44 15:37:00 -133.239477 1.5588 BFGS: 45 15:37:00 -133.461674 1.4825 BFGS: 46 15:37:00 -133.672254 1.4037 BFGS: 47 15:37:00 -133.870869 1.3227 BFGS: 48 15:37:00 -134.057166 1.2392 BFGS: 49 15:37:00 -134.230783 1.1532 BFGS: 50 15:37:00 -134.391353 1.0647 BFGS: 51 15:37:00 -134.538499 0.9737 BFGS: 52 15:37:00 -134.671844 0.8801 BFGS: 53 15:37:01 -134.791011 0.7840 BFGS: 54 15:37:01 -134.895686 0.6852 BFGS: 55 15:37:01 -134.985407 0.5837 BFGS: 56 15:37:01 -135.059768 0.4793 BFGS: 57 15:37:01 -135.118381 0.3723 BFGS: 58 15:37:01 -135.160869 0.2625 BFGS: 59 15:37:01 -135.186888 0.1503 BFGS: 60 15:37:01 -135.196188 0.0361 BFGS: 61 15:37:01 -135.196238 0.0301 BFGS: 62 15:37:01 -135.196281 0.0276 BFGS: 63 15:37:01 -135.196515 0.0324 BFGS: 64 15:37:01 -135.197114 0.0557 BFGS: 65 15:37:02 -135.198616 0.0976 BFGS: 66 15:37:02 -135.200265 0.1387 BFGS: 67 15:37:02 -135.202647 0.1781 BFGS: 68 15:37:02 -135.206568 0.2143 BFGS: 69 15:37:02 -135.212696 0.2468 BFGS: 70 15:37:02 -135.221477 0.2759 BFGS: 71 15:37:02 -135.233134 0.3025 BFGS: 72 15:37:02 -135.247893 0.3267 BFGS: 73 15:37:02 -135.265907 0.3489 BFGS: 74 15:37:02 -135.287265 0.3693 BFGS: 75 15:37:02 -135.312022 0.3884 BFGS: 76 15:37:02 -135.340220 0.4061 BFGS: 77 15:37:02 -135.371880 0.4228 BFGS: 78 15:37:02 -135.407007 0.4384 BFGS: 79 15:37:02 -135.445587 0.4531 BFGS: 80 15:37:03 -135.487627 0.4672 BFGS: 81 15:37:03 -135.533087 0.4805 BFGS: 82 15:37:03 -135.581969 0.5176 BFGS: 83 15:37:03 -135.634260 0.5646 BFGS: 84 15:37:03 -135.689945 0.6117 BFGS: 85 15:37:03 -135.749025 0.6595 BFGS: 86 15:37:03 -135.811497 0.7080 BFGS: 87 15:37:03 -135.877374 0.7572 BFGS: 88 15:37:03 -135.946662 0.8069 BFGS: 89 15:37:03 -136.019402 0.8571 BFGS: 90 15:37:03 -136.095666 0.9081 BFGS: 91 15:37:03 -136.175430 0.9590 BFGS: 92 15:37:03 -136.258775 1.0109 BFGS: 93 15:37:03 -136.345795 1.0635 BFGS: 94 15:37:03 -136.436506 1.1161 BFGS: 95 15:37:03 -136.531022 1.1691 BFGS: 96 15:37:03 -136.629480 1.2228 BFGS: 97 15:37:03 -136.732045 1.2771 BFGS: 98 15:37:03 -136.838956 1.3327 BFGS: 99 15:37:03 -136.950428 1.3887 BFGS: 100 15:37:04 -137.066857 1.4466 BFGS: 101 15:37:04 -137.188584 1.5048 BFGS: 102 15:37:04 -137.316186 1.5645 BFGS: 103 15:37:04 -137.450371 1.6251 BFGS: 104 15:37:04 -137.592107 1.6873 BFGS: 105 15:37:04 -137.742736 1.7514 BFGS: 106 15:37:04 -137.904167 1.8179 BFGS: 107 15:37:04 -138.079209 1.8872 BFGS: 108 15:37:04 -138.272174 1.9610 BFGS: 109 15:37:04 -138.489992 2.0383 BFGS: 110 15:37:04 -138.744078 2.1215 BFGS: 111 15:37:04 -139.054371 2.2121 BFGS: 112 15:37:04 -139.456412 2.6480 BFGS: 113 15:37:04 -139.958380 3.3367 BFGS: 114 15:37:04 -140.499332 4.0338 BFGS: 115 15:37:04 -141.082895 4.6960 BFGS: 116 15:37:04 -141.710324 5.2848 BFGS: 117 15:37:04 -142.379674 5.7651 BFGS: 118 15:37:04 -143.088079 6.1088 BFGS: 119 15:37:04 -143.833804 6.2904 BFGS: 120 15:37:04 -144.620289 6.2856 BFGS: 121 15:37:04 -145.462803 6.0720 BFGS: 122 15:37:04 -146.463685 5.6813 BFGS: 123 15:37:04 -147.475639 4.9175 BFGS: 124 15:37:04 -148.492369 3.9086 BFGS: 125 15:37:04 -149.508058 4.3439 BFGS: 126 15:37:04 -150.522784 4.7664 BFGS: 127 15:37:04 -151.545179 5.1668 BFGS: 128 15:37:04 -152.471980 5.9347 BFGS: 129 15:37:05 -153.300650 7.0162 BFGS: 130 15:37:05 -154.071929 8.8985 BFGS: 131 15:37:05 -154.776530 10.4285 BFGS: 132 15:37:05 -155.414598 11.6387 BFGS: 133 15:37:05 -156.006522 12.6116 BFGS: 134 15:37:05 -156.564747 13.4011 BFGS: 135 15:37:05 -157.097318 14.0583 BFGS: 136 15:37:05 -157.609824 14.6116 BFGS: 137 15:37:05 -158.106232 15.0850 BFGS: 138 15:37:05 -158.589391 15.4961 BFGS: 139 15:37:05 -159.061731 15.8497 BFGS: 140 15:37:05 -159.524805 16.1575 BFGS: 141 15:37:05 -159.979868 16.4229 BFGS: 142 15:37:05 -160.427845 16.6518 BFGS: 143 15:37:05 -160.869646 16.8464 BFGS: 144 15:37:05 -161.305472 17.0139 BFGS: 145 15:37:05 -161.736188 17.1532 BFGS: 146 15:37:06 -162.162408 17.2594 BFGS: 147 15:37:06 -162.584471 17.3450 BFGS: 148 15:37:06 -163.002823 17.4057 BFGS: 149 15:37:06 -163.417936 17.4467 BFGS: 150 15:37:06 -163.830457 17.4687 BFGS: 151 15:37:06 -164.241276 17.4737 BFGS: 152 15:37:06 -164.650588 17.4603 BFGS: 153 15:37:06 -165.059385 17.4396 BFGS: 154 15:37:06 -165.469437 17.3989 BFGS: 155 15:37:06 -165.883587 17.3219 BFGS: 156 15:37:06 -166.302922 17.2045 BFGS: 157 15:37:06 -166.729784 17.0580 BFGS: 158 15:37:06 -167.167903 16.8734 BFGS: 159 15:37:06 -167.622550 16.6486 BFGS: 160 15:37:06 -168.100811 16.3795 BFGS: 161 15:37:06 -168.612957 16.0606 BFGS: 162 15:37:06 -169.173724 15.6860 BFGS: 163 15:37:06 -169.802711 15.2513 BFGS: 164 15:37:06 -170.522253 14.7568 BFGS: 165 15:37:06 -171.353567 14.2158 BFGS: 166 15:37:06 -172.214353 13.6970 BFGS: 167 15:37:06 -173.093787 13.2041 BFGS: 168 15:37:06 -173.990407 12.7532 BFGS: 169 15:37:06 -174.900446 12.3337 BFGS: 170 15:37:06 -175.821909 11.9462 BFGS: 171 15:37:06 -176.752423 11.5893 BFGS: 172 15:37:07 -177.690262 11.2632 BFGS: 173 15:37:07 -178.633174 10.9615 BFGS: 174 15:37:07 -179.580154 10.6791 BFGS: 175 15:37:07 -180.519084 10.4197 BFGS: 176 15:37:07 -181.478690 10.1396 BFGS: 177 15:37:07 -182.493769 9.8083 BFGS: 178 15:37:07 -183.501750 9.4379 BFGS: 179 15:37:07 -184.328162 9.1054 BFGS: 180 15:37:07 -185.042882 8.8025 BFGS: 181 15:37:07 -185.685954 8.5267 BFGS: 182 15:37:07 -186.278409 8.2736 BFGS: 183 15:37:07 -186.832347 8.0416 BFGS: 184 15:37:07 -187.355049 7.8275 BFGS: 185 15:37:07 -187.852284 7.6282 BFGS: 186 15:37:07 -188.328498 7.4419 BFGS: 187 15:37:07 -188.786977 7.2674 BFGS: 188 15:37:07 -189.230807 7.1040 BFGS: 189 15:37:07 -189.662648 6.9505 BFGS: 190 15:37:07 -190.084531 6.8070 BFGS: 191 15:37:07 -190.499161 6.6718 BFGS: 192 15:37:07 -190.908380 6.5442 BFGS: 193 15:37:07 -191.313835 6.4229 BFGS: 194 15:37:07 -191.717263 6.3067 BFGS: 195 15:37:07 -192.120027 6.1927 BFGS: 196 15:37:07 -192.522798 6.0815 BFGS: 197 15:37:08 -192.924779 5.9672 BFGS: 198 15:37:08 -193.326850 5.8517 BFGS: 199 15:37:08 -193.731240 5.7370 BFGS: 200 15:37:08 -194.136745 5.6218 BFGS: 201 15:37:08 -194.544191 5.5065 BFGS: 202 15:37:08 -194.954292 5.3917 BFGS: 203 15:37:08 -195.367863 5.2776 BFGS: 204 15:37:08 -195.785863 5.1641 BFGS: 205 15:37:08 -196.209062 5.0517 BFGS: 206 15:37:08 -196.638730 4.9405 BFGS: 207 15:37:08 -197.076431 4.8303 BFGS: 208 15:37:08 -197.524283 4.7199 BFGS: 209 15:37:08 -197.985290 4.6120 BFGS: 210 15:37:08 -198.463410 4.5041 BFGS: 211 15:37:08 -198.963945 4.3962 BFGS: 212 15:37:08 -199.494757 4.2875 BFGS: 213 15:37:09 -200.066220 4.1772 BFGS: 214 15:37:09 -200.691527 4.0631 BFGS: 215 15:37:09 -201.384040 4.0956 BFGS: 216 15:37:09 -202.154456 4.1821 BFGS: 217 15:37:09 -202.996768 4.2680 BFGS: 218 15:37:09 -203.866102 4.3494 BFGS: 219 15:37:09 -204.749169 4.4250 BFGS: 220 15:37:09 -205.627451 4.4974 BFGS: 221 15:37:09 -206.506797 4.5648 BFGS: 222 15:37:09 -207.386643 4.6248 BFGS: 223 15:37:09 -208.272825 4.6818 BFGS: 224 15:37:09 -209.171900 4.7317 BFGS: 225 15:37:09 -210.086518 4.7808 BFGS: 226 15:37:10 -211.020681 4.8169 BFGS: 227 15:37:10 -211.968537 4.8772 BFGS: 228 15:37:10 -212.935601 4.9576 BFGS: 229 15:37:10 -213.949584 5.0491 BFGS: 230 15:37:10 -215.036276 5.1450 BFGS: 231 15:37:10 -216.162919 5.2446 BFGS: 232 15:37:10 -217.266219 5.3405 BFGS: 233 15:37:10 -218.393442 5.4364 BFGS: 234 15:37:10 -219.523153 5.5298 BFGS: 235 15:37:10 -220.691482 5.6829 BFGS: 236 15:37:10 -221.959336 6.0516 BFGS: 237 15:37:10 -223.200567 6.6829 BFGS: 238 15:37:10 -224.384978 7.1165 BFGS: 239 15:37:10 -225.421138 7.4752 BFGS: 240 15:37:10 -226.389767 7.7816 BFGS: 241 15:37:10 -227.291226 8.0582 BFGS: 242 15:37:10 -228.136061 8.3133 BFGS: 243 15:37:10 -228.933898 8.5531 BFGS: 244 15:37:10 -229.843033 8.8023 BFGS: 245 15:37:10 -230.762953 9.0437 BFGS: 246 15:37:11 -231.730189 9.2865 BFGS: 247 15:37:11 -232.778350 9.5329 BFGS: 248 15:37:11 -233.973856 9.7923 BFGS: 249 15:37:11 -235.217643 10.0391 BFGS: 250 15:37:11 -236.211253 10.2246 BFGS: 251 15:37:11 -237.409725 10.4457 BFGS: 252 15:37:12 -238.279310 10.5766 BFGS: 253 15:37:12 -239.425804 10.7357 BFGS: 254 15:37:12 -240.353536 10.8572 BFGS: 255 15:37:12 -241.123680 10.9491 BFGS: 256 15:37:12 -241.966912 11.0382 BFGS: 257 15:37:13 -242.736134 11.1113 BFGS: 258 15:37:13 -243.496958 11.1772 BFGS: 259 15:37:13 -244.222988 11.2337 BFGS: 260 15:37:13 -244.942849 11.2787 BFGS: 261 15:37:13 -245.671489 11.3116 BFGS: 262 15:37:14 -246.409173 11.3313 BFGS: 263 15:37:14 -247.162697 11.3366 BFGS: 264 15:37:14 -247.940150 11.3261 BFGS: 265 15:37:14 -248.750315 11.2985 BFGS: 266 15:37:14 -249.603532 11.2525 BFGS: 267 15:37:15 -250.510671 11.1871 BFGS: 268 15:37:15 -251.467116 11.1088 BFGS: 269 15:37:15 -252.505654 11.0110 BFGS: 270 15:37:15 -253.627566 10.9028 BFGS: 271 15:37:16 -254.824525 10.7936 BFGS: 272 15:37:16 -256.081356 10.6961 BFGS: 273 15:37:16 -257.379111 10.6154 BFGS: 274 15:37:16 -258.607500 10.5594 BFGS: 275 15:37:16 -259.797744 10.5172 BFGS: 276 15:37:17 -260.986175 10.4806 BFGS: 277 15:37:17 -262.185838 10.4438 BFGS: 278 15:37:17 -263.362105 10.4046 BFGS: 279 15:37:17 -264.473988 10.3486 BFGS: 280 15:37:17 -265.464331 10.2856 BFGS: 281 15:37:18 -266.317597 10.2288 BFGS: 282 15:37:18 -267.064187 10.1890 BFGS: 283 15:37:18 -267.744384 10.1698 BFGS: 284 15:37:18 -268.389210 10.1671 BFGS: 285 15:37:18 -269.020042 10.1774 BFGS: 286 15:37:19 -269.652901 10.1989 BFGS: 287 15:37:19 -270.299697 10.2284 BFGS: 288 15:37:19 -270.969919 10.2622 BFGS: 289 15:37:19 -271.670853 10.2947 BFGS: 290 15:37:19 -272.408384 10.3217 BFGS: 291 15:37:20 -273.188235 10.3392 BFGS: 292 15:37:20 -274.014054 10.3417 BFGS: 293 15:37:20 -274.899438 10.3294 BFGS: 294 15:37:20 -275.828809 10.2947 BFGS: 295 15:37:20 -276.864746 10.2372 BFGS: 296 15:37:20 -277.853032 10.1639 BFGS: 297 15:37:20 -279.094994 10.0413 BFGS: 298 15:37:20 -280.215916 10.0066 BFGS: 299 15:37:21 -281.546897 9.9583 BFGS: 300 15:37:21 -282.963024 9.8904 BFGS: 301 15:37:21 -284.386642 9.8072 BFGS: 302 15:37:21 -285.832015 9.7140 BFGS: 303 15:37:22 -287.285576 9.6125 BFGS: 304 15:37:22 -288.702953 9.5022 BFGS: 305 15:37:22 -290.056050 9.3984 BFGS: 306 15:37:23 -291.360175 9.3000 BFGS: 307 15:37:23 -292.621294 9.1965 BFGS: 308 15:37:23 -293.860111 9.0944 BFGS: 309 15:37:23 -295.098094 8.9951 BFGS: 310 15:37:24 -296.302706 8.9031 BFGS: 311 15:37:24 -297.377734 8.8245 BFGS: 312 15:37:24 -298.346585 8.7531 BFGS: 313 15:37:24 -299.231224 8.6849 BFGS: 314 15:37:25 -300.054910 8.6179 BFGS: 315 15:37:25 -300.846750 8.5502 BFGS: 316 15:37:25 -301.626515 8.4822 BFGS: 317 15:37:25 -302.418822 8.4151 BFGS: 318 15:37:25 -303.222464 8.3548 BFGS: 319 15:37:26 -304.066110 8.3023 BFGS: 320 15:37:26 -304.925232 8.2743 BFGS: 321 15:37:26 -305.825087 8.2672 BFGS: 322 15:37:27 -306.745077 8.2982 BFGS: 323 15:37:27 -307.658361 8.3663 BFGS: 324 15:37:27 -308.543285 8.4599 BFGS: 325 15:37:27 -309.377319 8.5692 BFGS: 326 15:37:27 -310.172363 8.6862 BFGS: 327 15:37:28 -310.957857 8.8059 BFGS: 328 15:37:28 -311.739686 8.9234 BFGS: 329 15:37:28 -312.526107 9.0205 BFGS: 330 15:37:29 -313.309696 9.0786 BFGS: 331 15:37:29 -314.081518 9.0701 BFGS: 332 15:37:29 -314.833106 8.9732 BFGS: 333 15:37:29 -315.506832 8.8068 BFGS: 334 15:37:29 -316.117341 8.5703 BFGS: 335 15:37:29 -316.685554 8.2887 BFGS: 336 15:37:30 -317.224800 7.9832 BFGS: 337 15:37:30 -317.745493 7.6638 BFGS: 338 15:37:30 -318.256158 7.7269 BFGS: 339 15:37:30 -318.762992 8.2419 BFGS: 340 15:37:31 -319.271384 8.6777 BFGS: 341 15:37:31 -319.783055 9.0281 BFGS: 342 15:37:31 -320.301406 9.2998 BFGS: 343 15:37:31 -320.824163 9.4899 BFGS: 344 15:37:32 -321.355608 9.6140 BFGS: 345 15:37:32 -321.892208 9.6649 BFGS: 346 15:37:32 -322.440615 9.6624 BFGS: 347 15:37:33 -322.996376 9.5931 BFGS: 348 15:37:33 -323.568457 9.4752 BFGS: 349 15:37:33 -324.152617 9.2911 BFGS: 350 15:37:33 -324.757399 9.0539 BFGS: 351 15:37:34 -325.380827 8.7440 BFGS: 352 15:37:34 -326.029549 8.3659 BFGS: 353 15:37:34 -326.703706 7.9028 BFGS: 354 15:37:34 -327.410750 7.3515 BFGS: 355 15:37:35 -328.115388 6.7308 BFGS: 356 15:37:35 -328.767890 6.1025 BFGS: 357 15:37:35 -329.372425 5.8328 BFGS: 358 15:37:35 -329.931330 5.6229 BFGS: 359 15:37:36 -330.449877 5.2291 BFGS: 360 15:37:36 -330.923895 4.6758 BFGS: 361 15:37:36 -331.365568 4.8061 BFGS: 362 15:37:36 -331.734065 4.9207 BFGS: 363 15:37:37 -332.135710 4.9225 BFGS: 364 15:37:37 -332.516121 4.8265 BFGS: 365 15:37:37 -332.904253 4.5830 BFGS: 366 15:37:37 -333.268839 4.5326 BFGS: 367 15:37:38 -333.638263 4.4672 BFGS: 368 15:37:38 -334.001101 4.1520 BFGS: 369 15:37:38 -334.339705 3.6800 BFGS: 370 15:37:38 -334.640440 3.1833 BFGS: 371 15:37:38 -334.943294 3.0633 BFGS: 372 15:37:39 -335.245953 2.6641 BFGS: 373 15:37:39 -335.538980 1.9846 BFGS: 374 15:37:39 -335.821542 1.5133 BFGS: 375 15:37:39 -336.082439 1.6682 BFGS: 376 15:37:39 -336.301059 1.8105 BFGS: 377 15:37:40 -336.473456 1.8883 BFGS: 378 15:37:40 -336.611512 1.9499 BFGS: 379 15:37:40 -336.728570 2.3282 BFGS: 380 15:37:40 -336.827901 2.3993 BFGS: 381 15:37:40 -336.940207 2.1969 BFGS: 382 15:37:41 -337.033016 1.7386 BFGS: 383 15:37:41 -337.097077 1.3980 BFGS: 384 15:37:41 -337.148063 1.6269 BFGS: 385 15:37:41 -337.195743 1.7838 BFGS: 386 15:37:42 -337.227271 1.7676 BFGS: 387 15:37:42 -337.250757 1.6382 BFGS: 388 15:37:42 -337.269887 1.4858 BFGS: 389 15:37:43 -337.288346 1.3571 BFGS: 390 15:37:43 -337.304711 1.2947 BFGS: 391 15:37:43 -337.318803 1.2928 BFGS: 392 15:37:43 -337.331916 1.3153 BFGS: 393 15:37:43 -337.344907 1.3262 BFGS: 394 15:37:44 -337.355351 1.2992 BFGS: 395 15:37:44 -337.362011 1.2455 BFGS: 396 15:37:44 -337.367290 1.1821 BFGS: 397 15:37:44 -337.373187 1.1145 BFGS: 398 15:37:45 -337.380172 1.0569 BFGS: 399 15:37:45 -337.387020 1.0316 BFGS: 400 15:37:45 -337.392777 1.0351 BFGS: 401 15:37:45 -337.398613 1.0424 BFGS: 402 15:37:45 -337.406244 1.0316 BFGS: 403 15:37:46 -337.415429 0.9769 BFGS: 404 15:37:46 -337.423350 0.8803 BFGS: 405 15:37:46 -337.428206 0.8217 BFGS: 406 15:37:46 -337.431416 0.8086 BFGS: 407 15:37:46 -337.434131 0.7930 BFGS: 408 15:37:46 -337.437008 0.7654 BFGS: 409 15:37:47 -337.439368 0.7311 BFGS: 410 15:37:47 -337.441157 0.7342 BFGS: 411 15:37:47 -337.442491 0.7454 BFGS: 412 15:37:47 -337.443803 0.7465 BFGS: 413 15:37:47 -337.445300 0.7376 BFGS: 414 15:37:48 -337.447130 0.7215 BFGS: 415 15:37:48 -337.449158 0.7064 BFGS: 416 15:37:48 -337.451011 0.7025 BFGS: 417 15:37:48 -337.452468 0.7117 BFGS: 418 15:37:48 -337.453725 0.7266 BFGS: 419 15:37:48 -337.454998 0.7406 BFGS: 420 15:37:49 -337.456316 0.7476 BFGS: 421 15:37:49 -337.457555 0.7438 BFGS: 422 15:37:49 -337.458574 0.7328 BFGS: 423 15:37:49 -337.459416 0.7198 BFGS: 424 15:37:49 -337.460175 0.7128 BFGS: 425 15:37:49 -337.460815 0.7117 BFGS: 426 15:37:50 -337.461307 0.7147 BFGS: 427 15:37:50 -337.461622 0.7184 BFGS: 428 15:37:50 -337.461862 0.7206 BFGS: 429 15:37:50 -337.462066 0.7208 BFGS: 430 15:37:50 -337.462311 0.7195 BFGS: 431 15:37:51 -337.462636 0.7173 BFGS: 432 15:37:51 -337.463084 0.7149 BFGS: 433 15:37:51 -337.463585 0.7132 BFGS: 434 15:37:51 -337.464001 0.7122 BFGS: 435 15:37:51 -337.464276 0.7105 BFGS: 436 15:37:51 -337.464487 0.7070 BFGS: 437 15:37:52 -337.464695 0.7011 BFGS: 438 15:37:52 -337.464948 0.6919 BFGS: 439 15:37:52 -337.465300 0.6791 BFGS: 440 15:37:52 -337.465808 0.6624 BFGS: 441 15:37:52 -337.466547 0.6425 BFGS: 442 15:37:52 -337.467554 0.6209 BFGS: 443 15:37:53 -337.468785 0.5997 BFGS: 444 15:37:53 -337.470137 0.5801 BFGS: 445 15:37:53 -337.471716 0.5577 BFGS: 446 15:37:53 -337.473928 0.5237 BFGS: 447 15:37:53 -337.477503 0.4740 BFGS: 448 15:37:54 -337.482610 0.4980 BFGS: 449 15:37:54 -337.487981 0.5203 BFGS: 450 15:37:54 -337.491653 0.5220 BFGS: 451 15:37:54 -337.493612 0.5057 BFGS: 452 15:37:54 -337.494949 0.4834 BFGS: 453 15:37:54 -337.496449 0.4559 BFGS: 454 15:37:55 -337.498229 0.4288 BFGS: 455 15:37:55 -337.500094 0.4152 BFGS: 456 15:37:55 -337.501585 0.4672 BFGS: 457 15:37:55 -337.502531 0.5026 BFGS: 458 15:37:55 -337.503060 0.5142 BFGS: 459 15:37:56 -337.503332 0.5133 BFGS: 460 15:37:56 -337.503467 0.5121 BFGS: 461 15:37:56 -337.503541 0.5151 BFGS: 462 15:37:56 -337.503585 0.5216 BFGS: 463 15:37:56 -337.503612 0.5297 BFGS: 464 15:37:56 -337.503628 0.5375 BFGS: 465 15:37:57 -337.503637 0.5443 BFGS: 466 15:37:57 -337.503644 0.5495 BFGS: 467 15:37:57 -337.503648 0.5532 BFGS: 468 15:37:57 -337.503651 0.5548 BFGS: 469 15:37:57 -337.503653 0.5551 BFGS: 470 15:37:58 -337.503654 0.5545 BFGS: 471 15:37:58 -337.503655 0.5539 BFGS: 472 15:37:58 -337.503655 0.5540 BFGS: 473 15:37:58 -337.503655 0.5546 BFGS: 474 15:37:58 -337.503655 0.5551 BFGS: 475 15:37:58 -337.503655 0.5559 BFGS: 476 15:37:58 -337.503655 0.5560 BFGS: 477 15:37:58 -337.503655 0.5568 BFGS: 478 15:37:58 -337.503656 0.5573 BFGS: 479 15:37:58 -337.503656 0.5583 BFGS: 480 15:37:58 -337.503656 0.5598 BFGS: 481 15:37:58 -337.503657 0.5622 BFGS: 482 15:37:58 -337.503661 0.5660 BFGS: 483 15:37:58 -337.503669 0.5721 BFGS: 484 15:37:59 -337.503692 0.5817 BFGS: 485 15:37:59 -337.503752 0.5969 BFGS: 486 15:37:59 -337.503906 0.6202 BFGS: 487 15:37:59 -337.504316 0.6565 BFGS: 488 15:37:59 -337.505373 0.7090 BFGS: 489 15:37:59 -337.508066 0.7777 BFGS: 490 15:37:59 -337.514550 0.8431 BFGS: 491 15:37:59 -337.528329 0.8370 BFGS: 492 15:37:59 -337.550547 0.6333 BFGS: 493 15:37:59 -337.570868 0.2432 BFGS: 494 15:37:59 -337.577711 0.1325 BFGS: 495 15:37:59 -337.578603 0.1452 BFGS: 496 15:37:59 -337.578935 0.1506 BFGS: 497 15:37:59 -337.579117 0.1579 BFGS: 498 15:37:59 -337.579184 0.1605 BFGS: 499 15:37:59 -337.579338 0.1793 BFGS: 500 15:37:59 -337.579426 0.1856 BFGS: 501 15:37:59 -337.579677 0.1874 BFGS: 502 15:37:59 -337.580807 0.1721 BFGS: 503 15:37:59 -337.586729 0.1646 BFGS: 504 15:38:00 -337.602772 0.3575 BFGS: 505 15:38:00 -337.634553 0.6349 BFGS: 506 15:38:00 -337.686546 0.9760 BFGS: 507 15:38:00 -337.761767 1.3524 BFGS: 508 15:38:00 -337.861134 1.7323 BFGS: 509 15:38:00 -337.983372 2.0835 BFGS: 510 15:38:00 -338.124620 2.3754 BFGS: 511 15:38:00 -338.280337 2.5904 BFGS: 512 15:38:00 -338.441386 2.6979 BFGS: 513 15:38:00 -338.603903 2.6969 BFGS: 514 15:38:00 -338.762668 2.5897 BFGS: 515 15:38:00 -338.910831 2.3792 BFGS: 516 15:38:00 -339.043659 2.0839 BFGS: 517 15:38:00 -339.153815 1.6986 BFGS: 518 15:38:00 -339.239433 1.2433 BFGS: 519 15:38:00 -339.295469 0.8334 BFGS: 520 15:38:00 -339.318785 0.7254 BFGS: 521 15:38:00 -339.322061 0.6719 BFGS: 522 15:38:00 -339.327321 0.8762 BFGS: 523 15:38:00 -339.328210 0.9032 BFGS: 524 15:38:00 -339.331977 0.9528 BFGS: 525 15:38:01 -339.336259 0.9574 BFGS: 526 15:38:01 -339.346908 0.9104 BFGS: 527 15:38:01 -339.361342 0.7823 BFGS: 528 15:38:01 -339.375655 0.6693 BFGS: 529 15:38:01 -339.380650 0.6757 BFGS: 530 15:38:01 -339.381506 0.6749 BFGS: 531 15:38:01 -339.381647 0.6797 BFGS: 532 15:38:01 -339.381735 0.6846 BFGS: 533 15:38:01 -339.381767 0.6863 BFGS: 534 15:38:01 -339.381782 0.6865 BFGS: 535 15:38:01 -339.381794 0.6867 BFGS: 536 15:38:01 -339.381801 0.6869 BFGS: 537 15:38:01 -339.381817 0.6873 BFGS: 538 15:38:01 -339.381841 0.6880 BFGS: 539 15:38:01 -339.381906 0.6901 BFGS: 540 15:38:01 -339.382037 0.6948 BFGS: 541 15:38:01 -339.382279 0.7041 BFGS: 542 15:38:01 -339.382589 0.7154 BFGS: 543 15:38:02 -339.382874 0.7214 BFGS: 544 15:38:02 -339.383068 0.7220 BFGS: 545 15:38:02 -339.383190 0.7238 BFGS: 546 15:38:02 -339.383268 0.7262 BFGS: 547 15:38:02 -339.383325 0.7296 BFGS: 548 15:38:02 -339.383353 0.7309 BFGS: 549 15:38:02 -339.383391 0.7331 BFGS: 550 15:38:02 -339.383407 0.7332 BFGS: 551 15:38:02 -339.383506 0.7319 BFGS: 552 15:38:02 -339.383679 0.7288 BFGS: 553 15:38:02 -339.384167 0.7210 BFGS: 554 15:38:02 -339.385334 0.7058 BFGS: 555 15:38:02 -339.388377 0.6757 BFGS: 556 15:38:02 -339.392320 0.6493 BFGS: 557 15:38:02 -339.396914 0.6270 BFGS: 558 15:38:02 -339.402002 0.6258 BFGS: 559 15:38:03 -339.407445 0.6231 BFGS: 560 15:38:03 -339.413150 0.6186 BFGS: 561 15:38:03 -339.419046 0.6128 BFGS: 562 15:38:03 -339.425085 0.6060 BFGS: 563 15:38:03 -339.431218 0.5986 BFGS: 564 15:38:03 -339.437414 0.5903 BFGS: 565 15:38:03 -339.443640 0.5815 BFGS: 566 15:38:04 -339.449873 0.5722 BFGS: 567 15:38:04 -339.456090 0.5625 BFGS: 568 15:38:04 -339.462273 0.5525 BFGS: 569 15:38:04 -339.468405 0.5422 BFGS: 570 15:38:04 -339.474472 0.5317 BFGS: 571 15:38:04 -339.480463 0.5210 BFGS: 572 15:38:04 -339.486366 0.5101 BFGS: 573 15:38:04 -339.492173 0.4990 BFGS: 574 15:38:04 -339.497877 0.4878 BFGS: 575 15:38:04 -339.503471 0.4766 BFGS: 576 15:38:04 -339.508949 0.4652 BFGS: 577 15:38:04 -339.514308 0.4537 BFGS: 578 15:38:05 -339.519544 0.4421 BFGS: 579 15:38:05 -339.524653 0.4305 BFGS: 580 15:38:05 -339.529634 0.4189 BFGS: 581 15:38:05 -339.534454 0.4073 BFGS: 582 15:38:05 -339.539164 0.3960 BFGS: 583 15:38:05 -339.543748 0.3844 BFGS: 584 15:38:05 -339.548201 0.3726 BFGS: 585 15:38:05 -339.552518 0.3609 BFGS: 586 15:38:05 -339.556699 0.3490 BFGS: 587 15:38:05 -339.560742 0.3371 BFGS: 588 15:38:05 -339.564646 0.3251 BFGS: 589 15:38:05 -339.568415 0.3132 BFGS: 590 15:38:06 -339.572042 0.3014 BFGS: 591 15:38:06 -339.575531 0.2895 BFGS: 592 15:38:06 -339.578880 0.2775 BFGS: 593 15:38:06 -339.582089 0.2656 BFGS: 594 15:38:06 -339.585158 0.2536 BFGS: 595 15:38:06 -339.588084 0.2415 BFGS: 596 15:38:06 -339.590869 0.2295 BFGS: 597 15:38:06 -339.593511 0.2174 BFGS: 598 15:38:06 -339.596010 0.2053 BFGS: 599 15:38:06 -339.598367 0.1931 BFGS: 600 15:38:06 -339.600581 0.1810 BFGS: 601 15:38:06 -339.602652 0.1689 BFGS: 602 15:38:07 -339.604580 0.1567 BFGS: 603 15:38:07 -339.606364 0.1446 BFGS: 604 15:38:07 -339.608006 0.1325 BFGS: 605 15:38:07 -339.609504 0.1203 BFGS: 606 15:38:07 -339.610859 0.1082 BFGS: 607 15:38:07 -339.612070 0.0960 BFGS: 608 15:38:07 -339.613139 0.0839 BFGS: 609 15:38:07 -339.614064 0.0718 BFGS: 610 15:38:07 -339.614849 0.0596 BFGS: 611 15:38:07 -339.615512 0.0484 BFGS: 612 15:38:07 -339.616034 0.0375 BFGS: 613 15:38:07 -339.616416 0.0262 BFGS: 614 15:38:07 -339.616656 0.0146 BFGS: 615 15:38:07 -339.616753 0.0025 BFGS: 616 15:38:08 -339.616755 0.0002 BFGS: 617 15:38:08 -339.616755 0.0001 BFGS: 618 15:38:08 -339.616755 0.0000 BFGS: 619 15:38:08 -339.616755 0.0000 BFGS: 620 15:38:08 -339.616755 0.0000 BFGS: 621 15:38:08 -339.616755 0.0000 BFGS: 622 15:38:08 -339.616755 0.0000 BFGS: 623 15:38:08 -339.616755 0.0000 BFGS: 624 15:38:08 -339.616755 0.0000 BFGS: 625 15:38:08 -339.616755 0.0000 BFGS: 626 15:38:08 -339.616755 0.0000 BFGS: 627 15:38:08 -339.616755 0.0000 BFGS: 628 15:38:08 -339.616755 0.0000 Minimization converged after 628 steps. Maximum force component: 1.3570870945121652e-08 eV/Angstrom Maximum stress component: 8.633759449376986e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 1.36980304e-01] [0.00000000e+00 0.00000000e+00 3.12426775e-01] [0.00000000e+00 0.00000000e+00 4.23024839e-01] [9.01550187e-30 1.72156571e-29 5.32233750e-01] [0.00000000e+00 0.00000000e+00 6.41530772e-01] [0.00000000e+00 0.00000000e+00 2.64956070e-02] [0.00000000e+00 0.00000000e+00 8.03115099e-01] [0.00000000e+00 0.00000000e+00 9.15729424e-01] [6.66666667e-01 3.33333333e-01 4.09423471e-01] [6.66666667e-01 3.33333333e-01 4.39114889e-02] [6.66666667e-01 3.33333333e-01 2.32268733e-01] [6.66666667e-01 3.33333333e-01 9.32611815e-01] [6.66666667e-01 3.33333333e-01 6.20443786e-01] [6.66666667e-01 3.33333333e-01 7.31828343e-01] [3.33333333e-01 6.66666667e-01 3.95706316e-01] [3.33333333e-01 6.66666667e-01 8.22885850e-01] [3.33333333e-01 6.66666667e-01 2.13746580e-01] [3.33333333e-01 6.66666667e-01 1.42654517e-02] [3.33333333e-01 6.66666667e-01 7.11873799e-01] [3.33333333e-01 6.66666667e-01 5.12010235e-01] [3.74597446e-29 6.88626282e-29 9.71372260e-01] [0.00000000e+00 0.00000000e+00 8.60834639e-01] [0.00000000e+00 0.00000000e+00 7.47403230e-01] [0.00000000e+00 0.00000000e+00 5.87448984e-01] [1.02094024e-29 1.72156571e-29 4.78215927e-01] [0.00000000e+00 0.00000000e+00 3.68465521e-01] [7.38769617e-30 1.29117428e-29 2.55151392e-01] [0.00000000e+00 0.00000000e+00 8.09090894e-02] [6.66666667e-01 3.33333333e-01 1.77530911e-01] [6.66666667e-01 3.33333333e-01 9.89576241e-01] [6.66666667e-01 3.33333333e-01 8.41749502e-01] [6.66666667e-01 3.33333333e-01 2.88250661e-01] [6.66666667e-01 3.33333333e-01 6.77508196e-01] [6.66666667e-01 3.33333333e-01 5.57757523e-01] [3.33333333e-01 6.66666667e-01 6.56399914e-01] [3.33333333e-01 6.66666667e-01 4.51345119e-01] [3.33333333e-01 6.66666667e-01 7.68598070e-01] [3.33333333e-01 6.66666667e-01 3.38553555e-01] [3.33333333e-01 6.66666667e-01 9.53127142e-01] [3.33333333e-01 6.66666667e-01 1.57216265e-01]] cellpar = Cell([[3.386305789234845, 2.3523631506402607e-17, -8.433406431946749e-17], [-1.6931528946174226, 2.9326268384597016, -1.3963516502001109e-14], [-1.849909261828665e-15, -2.597981974831263e-13, 38.65451243681021]]) forces = [[ 5.10168272e-25 7.16471884e-23 -1.06601476e-08] [ 7.35516905e-26 1.03335041e-23 -1.53748415e-09] [ 5.39280268e-25 7.57356290e-23 -1.12684531e-08] [ 1.89749501e-25 2.66481062e-23 -3.96488337e-09] [-3.24328882e-25 -4.55321065e-23 6.77458585e-09] [-1.33400784e-25 -1.87345855e-23 2.78745686e-09] [-1.77709715e-25 -2.49572585e-23 3.71330775e-09] [ 1.32720676e-27 1.86390723e-25 -2.77324577e-11] [-5.73385611e-26 -8.02832528e-24 1.19453727e-09] [ 2.83496926e-26 3.98138394e-24 -5.92376916e-10] [ 7.87202307e-26 1.10472863e-23 -1.64369645e-09] [-1.40846478e-25 -1.97802465e-23 2.94303729e-09] [-1.89346825e-25 -2.65915550e-23 3.95646930e-09] [-5.13627012e-26 -7.21329281e-24 1.07324192e-09] [ 2.39354131e-26 3.36545150e-24 -5.00734371e-10] [ 1.41652923e-25 1.99096076e-23 -2.96226982e-09] [ 8.63327807e-26 1.21163803e-23 -1.80276339e-09] [-5.19700325e-26 -7.29058208e-24 1.08474154e-09] [-1.74580099e-25 -2.45036358e-23 3.64582942e-09] [ 1.11587784e-25 1.56732046e-23 -2.33196415e-09] [ 5.86903537e-25 8.24237621e-23 -1.22635583e-08] [-1.10198886e-25 -1.54741361e-23 2.30234724e-09] [-5.04870028e-26 -7.09031119e-24 1.05494389e-09] [ 4.33981938e-25 6.09477056e-23 -9.06820705e-09] [-2.03876650e-25 -2.86305866e-23 4.25985189e-09] [-5.48270968e-25 -7.69947419e-23 1.14557960e-08] [-4.30937870e-26 -6.05353315e-24 9.00683291e-10] [-6.49468256e-25 -9.12102517e-23 1.35708709e-08] [ 1.09322233e-25 1.53570600e-23 -2.28492237e-09] [ 3.36182967e-26 4.71455835e-24 -7.01470850e-10] [-2.30544032e-26 -3.24377411e-24 4.82623052e-10] [-1.99305548e-25 -2.79900166e-23 4.16454176e-09] [ 1.55763730e-26 2.18683228e-24 -3.25371525e-10] [-3.06525001e-26 -4.30478643e-24 6.40494900e-10] [ 2.42864752e-25 3.40914188e-23 -5.07236385e-09] [-1.12307761e-25 -1.57692903e-23 2.34626409e-09] [ 1.28450018e-25 1.80393081e-23 -2.68400884e-09] [ 7.13840947e-26 1.00260646e-23 -1.49174491e-09] [ 6.70555354e-26 9.42522119e-24 -1.40234007e-09] [-2.02670507e-25 -2.84627108e-23 4.23487238e-09]] stress = [-8.63375945e-11 -8.63375945e-11 5.63427745e-13 -5.77314158e-25 -4.59022188e-27 8.50223429e-28] energy per atom = -8.490418883749449 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0