element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:58:11 -108.420816 7.9712 BFGS: 1 16:58:11 -110.780482 3.7042 BFGS: 2 16:58:11 -111.653270 1.6421 BFGS: 3 16:58:11 -111.989462 1.5322 BFGS: 4 16:58:11 -112.264138 2.0550 BFGS: 5 16:58:11 -112.561253 2.3349 BFGS: 6 16:58:11 -112.858235 2.4527 BFGS: 7 16:58:11 -113.156408 2.4586 BFGS: 8 16:58:11 -113.446916 2.2975 BFGS: 9 16:58:11 -113.516699 5.0202 BFGS: 10 16:58:11 -113.893882 2.1233 BFGS: 11 16:58:11 -114.131932 1.5932 BFGS: 12 16:58:11 -114.285818 1.1156 BFGS: 13 16:58:11 -114.391710 1.0036 BFGS: 14 16:58:11 -114.462190 0.9155 BFGS: 15 16:58:11 -114.512706 0.8385 BFGS: 16 16:58:11 -114.552419 0.7709 BFGS: 17 16:58:11 -114.587098 0.7116 BFGS: 18 16:58:11 -114.618648 0.6614 BFGS: 19 16:58:11 -114.649191 0.5988 BFGS: 20 16:58:11 -114.678335 0.5407 BFGS: 21 16:58:11 -114.706133 0.4801 BFGS: 22 16:58:11 -114.731637 0.4223 BFGS: 23 16:58:11 -114.754714 0.3628 BFGS: 24 16:58:11 -114.775029 0.3048 BFGS: 25 16:58:11 -114.792973 0.2847 BFGS: 26 16:58:11 -114.809362 0.3006 BFGS: 27 16:58:11 -114.826691 0.3398 BFGS: 28 16:58:11 -114.845900 0.3925 BFGS: 29 16:58:11 -114.865342 0.5674 BFGS: 30 16:58:11 -114.886299 0.6946 BFGS: 31 16:58:11 -114.924528 0.6571 BFGS: 32 16:58:11 -114.951842 0.6131 BFGS: 33 16:58:11 -114.975570 0.5768 BFGS: 34 16:58:11 -114.998527 0.5456 BFGS: 35 16:58:11 -115.021397 0.5126 BFGS: 36 16:58:11 -115.044577 0.4916 BFGS: 37 16:58:11 -115.068093 0.5768 BFGS: 38 16:58:11 -115.091845 0.6663 BFGS: 39 16:58:11 -115.115645 0.7592 BFGS: 40 16:58:11 -115.139281 0.9115 BFGS: 41 16:58:11 -115.162565 1.0595 BFGS: 42 16:58:11 -115.185390 1.2002 BFGS: 43 16:58:11 -115.207758 1.3323 BFGS: 44 16:58:11 -115.229801 1.4545 BFGS: 45 16:58:11 -115.251751 1.5659 BFGS: 46 16:58:11 -115.273901 1.6658 BFGS: 47 16:58:11 -115.296536 1.7543 BFGS: 48 16:58:11 -115.319907 1.8311 BFGS: 49 16:58:11 -115.344181 1.8971 BFGS: 50 16:58:11 -115.369471 1.9522 BFGS: 51 16:58:11 -115.395796 1.9980 BFGS: 52 16:58:11 -115.423166 2.0337 BFGS: 53 16:58:11 -115.451490 2.0623 BFGS: 54 16:58:11 -115.480743 2.0807 BFGS: 55 16:58:11 -115.510742 2.0952 BFGS: 56 16:58:11 -115.541501 2.0969 BFGS: 57 16:58:11 -115.572701 2.1014 BFGS: 58 16:58:11 -115.604475 2.0862 BFGS: 59 16:58:11 -115.636410 2.0803 BFGS: 60 16:58:11 -115.668504 2.1065 BFGS: 61 16:58:11 -115.701356 2.1010 BFGS: 62 16:58:11 -115.719879 1.9379 BFGS: 63 16:58:11 -115.780875 2.2905 BFGS: 64 16:58:11 -115.872815 2.4874 BFGS: 65 16:58:11 -115.946118 2.5710 BFGS: 66 16:58:11 -116.007058 2.5857 BFGS: 67 16:58:11 -116.061044 2.5834 BFGS: 68 16:58:11 -116.111716 2.5628 BFGS: 69 16:58:11 -116.159934 2.5343 BFGS: 70 16:58:11 -116.206418 2.4977 BFGS: 71 16:58:11 -116.251361 2.4566 BFGS: 72 16:58:11 -116.294955 2.4117 BFGS: 73 16:58:11 -116.337265 2.3646 BFGS: 74 16:58:11 -116.378359 2.3158 BFGS: 75 16:58:11 -116.418273 2.2663 BFGS: 76 16:58:11 -116.457047 2.2163 BFGS: 77 16:58:11 -116.494709 2.1662 BFGS: 78 16:58:11 -116.531293 2.1164 BFGS: 79 16:58:11 -116.566826 2.0670 BFGS: 80 16:58:11 -116.601339 2.0181 BFGS: 81 16:58:11 -116.634863 1.9698 BFGS: 82 16:58:11 -116.667426 1.9223 BFGS: 83 16:58:11 -116.699059 1.8756 BFGS: 84 16:58:11 -116.729808 1.8303 BFGS: 85 16:58:11 -116.759731 1.7858 BFGS: 86 16:58:11 -116.788834 1.7421 BFGS: 87 16:58:11 -116.817144 1.6993 BFGS: 88 16:58:11 -116.844690 1.6575 BFGS: 89 16:58:11 -116.871499 1.6167 BFGS: 90 16:58:11 -116.897602 1.5769 BFGS: 91 16:58:11 -116.923026 1.5382 BFGS: 92 16:58:11 -116.947797 1.5005 BFGS: 93 16:58:11 -116.971942 1.4639 BFGS: 94 16:58:11 -116.995486 1.4283 BFGS: 95 16:58:11 -117.018452 1.3938 BFGS: 96 16:58:11 -117.040865 1.3604 BFGS: 97 16:58:11 -117.062746 1.3281 BFGS: 98 16:58:11 -117.084116 1.2969 BFGS: 99 16:58:11 -117.104997 1.2668 BFGS: 100 16:58:11 -117.125410 1.2378 BFGS: 101 16:58:11 -117.145377 1.2100 BFGS: 102 16:58:11 -117.164921 1.1835 BFGS: 103 16:58:11 -117.184068 1.1581 BFGS: 104 16:58:11 -117.202849 1.1341 BFGS: 105 16:58:11 -117.221300 1.1115 BFGS: 106 16:58:11 -117.239468 1.0902 BFGS: 107 16:58:11 -117.257417 1.0702 BFGS: 108 16:58:11 -117.275246 1.0514 BFGS: 109 16:58:11 -117.293003 1.0308 BFGS: 110 16:58:11 -117.310757 1.0081 BFGS: 111 16:58:11 -117.328599 0.9829 BFGS: 112 16:58:11 -117.346608 0.9556 BFGS: 113 16:58:11 -117.364871 0.9269 BFGS: 114 16:58:11 -117.383458 0.8977 BFGS: 115 16:58:11 -117.402427 0.8693 BFGS: 116 16:58:11 -117.421813 0.8427 BFGS: 117 16:58:11 -117.441624 0.8185 BFGS: 118 16:58:11 -117.461802 0.7963 BFGS: 119 16:58:11 -117.482066 0.7773 BFGS: 120 16:58:11 -117.501607 0.7688 BFGS: 121 16:58:11 -117.520887 0.7160 BFGS: 122 16:58:11 -117.539894 0.6266 BFGS: 123 16:58:12 -117.558954 0.5194 BFGS: 124 16:58:12 -117.577786 0.4253 BFGS: 125 16:58:12 -117.596475 0.3590 BFGS: 126 16:58:12 -117.614888 0.3521 BFGS: 127 16:58:12 -117.633131 0.3461 BFGS: 128 16:58:12 -117.651116 0.3405 BFGS: 129 16:58:12 -117.668910 0.3354 BFGS: 130 16:58:12 -117.686434 0.3303 BFGS: 131 16:58:12 -117.703736 0.3254 BFGS: 132 16:58:12 -117.720751 0.3205 BFGS: 133 16:58:12 -117.737532 0.3157 BFGS: 134 16:58:12 -117.754029 0.3240 BFGS: 135 16:58:12 -117.770307 0.3332 BFGS: 136 16:58:12 -117.786326 0.3421 BFGS: 137 16:58:12 -117.802162 0.3505 BFGS: 138 16:58:12 -117.817773 0.3588 BFGS: 139 16:58:12 -117.833245 0.3667 BFGS: 140 16:58:12 -117.848523 0.3745 BFGS: 141 16:58:12 -117.863706 0.3818 BFGS: 142 16:58:12 -117.878706 0.3892 BFGS: 143 16:58:12 -117.893659 0.3960 BFGS: 144 16:58:12 -117.908412 0.4030 BFGS: 145 16:58:12 -117.923176 0.4093 BFGS: 146 16:58:12 -117.937679 0.4158 BFGS: 147 16:58:12 -117.952277 0.4215 BFGS: 148 16:58:12 -117.966504 0.4276 BFGS: 149 16:58:12 -117.980920 0.4326 BFGS: 150 16:58:12 -117.994870 0.4381 BFGS: 151 16:58:12 -118.009012 0.4424 BFGS: 152 16:58:12 -118.022709 0.4470 BFGS: 153 16:58:12 -118.036492 0.4506 BFGS: 154 16:58:12 -118.049906 0.4543 BFGS: 155 16:58:12 -118.063298 0.4571 BFGS: 156 16:58:12 -118.076369 0.4598 BFGS: 157 16:58:12 -118.089347 0.4617 BFGS: 158 16:58:12 -118.102020 0.4633 BFGS: 159 16:58:12 -118.114559 0.4643 BFGS: 160 16:58:12 -118.126793 0.4648 BFGS: 161 16:58:12 -118.138870 0.4647 BFGS: 162 16:58:12 -118.150632 0.4642 BFGS: 163 16:58:12 -118.162228 0.4631 BFGS: 164 16:58:12 -118.173490 0.4615 BFGS: 165 16:58:12 -118.184592 0.4593 BFGS: 166 16:58:12 -118.195329 0.4567 BFGS: 167 16:58:12 -118.205930 0.4533 BFGS: 168 16:58:12 -118.216118 0.4497 BFGS: 169 16:58:12 -118.226213 0.4453 BFGS: 170 16:58:12 -118.235834 0.4407 BFGS: 171 16:58:12 -118.245404 0.4352 BFGS: 172 16:58:12 -118.254468 0.4297 BFGS: 173 16:58:12 -118.263473 0.4232 BFGS: 174 16:58:12 -118.272005 0.4167 BFGS: 175 16:58:12 -118.280416 0.4092 BFGS: 176 16:58:12 -118.288417 0.4017 BFGS: 177 16:58:12 -118.296236 0.3934 BFGS: 178 16:58:12 -118.303693 0.3849 BFGS: 179 16:58:12 -118.310929 0.3757 BFGS: 180 16:58:12 -118.317831 0.3662 BFGS: 181 16:58:12 -118.324490 0.3562 BFGS: 182 16:58:12 -118.330830 0.3458 BFGS: 183 16:58:12 -118.336918 0.3349 BFGS: 184 16:58:12 -118.342695 0.3237 BFGS: 185 16:58:12 -118.348213 0.3120 BFGS: 186 16:58:12 -118.353427 0.3000 BFGS: 187 16:58:12 -118.358381 0.2875 BFGS: 188 16:58:12 -118.363034 0.2748 BFGS: 189 16:58:12 -118.367428 0.2615 BFGS: 190 16:58:12 -118.371524 0.2480 BFGS: 191 16:58:12 -118.375363 0.2340 BFGS: 192 16:58:12 -118.378906 0.2197 BFGS: 193 16:58:12 -118.382195 0.2050 BFGS: 194 16:58:12 -118.385189 0.1901 BFGS: 195 16:58:12 -118.387934 0.1746 BFGS: 196 16:58:12 -118.390385 0.1590 BFGS: 197 16:58:12 -118.392592 0.1427 BFGS: 198 16:58:12 -118.394507 0.1264 BFGS: 199 16:58:12 -118.396181 0.1093 BFGS: 200 16:58:12 -118.397568 0.0922 BFGS: 201 16:58:12 -118.398714 0.0742 BFGS: 202 16:58:12 -118.399585 0.0573 BFGS: 203 16:58:12 -118.400214 0.0566 BFGS: 204 16:58:12 -118.400587 0.0670 BFGS: 205 16:58:12 -118.400742 0.0607 BFGS: 206 16:58:12 -118.400843 0.0651 BFGS: 207 16:58:12 -118.401134 0.0563 BFGS: 208 16:58:12 -118.401369 0.0400 BFGS: 209 16:58:12 -118.401444 0.0262 BFGS: 210 16:58:12 -118.401459 0.0219 BFGS: 211 16:58:12 -118.401471 0.0191 BFGS: 212 16:58:12 -118.401502 0.0132 BFGS: 213 16:58:12 -118.401553 0.0100 BFGS: 214 16:58:12 -118.401608 0.0070 BFGS: 215 16:58:12 -118.401635 0.0066 BFGS: 216 16:58:12 -118.401640 0.0034 BFGS: 217 16:58:12 -118.401641 0.0036 BFGS: 218 16:58:12 -118.401642 0.0033 BFGS: 219 16:58:12 -118.401643 0.0020 BFGS: 220 16:58:12 -118.401644 0.0009 BFGS: 221 16:58:12 -118.401644 0.0004 BFGS: 222 16:58:12 -118.401644 0.0002 BFGS: 223 16:58:12 -118.401644 0.0001 BFGS: 224 16:58:12 -118.401644 0.0001 BFGS: 225 16:58:12 -118.401644 0.0000 BFGS: 226 16:58:12 -118.401644 0.0000 BFGS: 227 16:58:12 -118.401644 0.0000 BFGS: 228 16:58:12 -118.401644 0.0000 BFGS: 229 16:58:12 -118.401644 0.0000 BFGS: 230 16:58:12 -118.401644 0.0000 BFGS: 231 16:58:12 -118.401644 0.0000 BFGS: 232 16:58:12 -118.401644 0.0000 BFGS: 233 16:58:12 -118.401644 0.0000 Minimization converged after 233 steps. Maximum force component: 4.942208680497328e-09 eV/Angstrom Maximum stress component: 7.328100762374072e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[7.50000000e-01 2.50000000e-01 7.54573783e-02] [7.50000000e-01 7.50000000e-01 5.75457378e-01] [2.50000000e-01 7.50000000e-01 9.24542622e-01] [2.50000000e-01 2.50000000e-01 4.24542622e-01] [2.50000000e-01 2.50000000e-01 7.58046068e-01] [2.50000000e-01 7.50000000e-01 2.58046068e-01] [7.50000000e-01 7.50000000e-01 2.41953932e-01] [7.50000000e-01 2.50000000e-01 7.41953932e-01] [5.00339708e-01 2.50000000e-01 9.16708574e-01] [9.99660292e-01 7.50000000e-01 4.16708574e-01] [4.99660292e-01 7.50000000e-01 8.32914263e-02] [3.39707623e-04 2.50000000e-01 5.83291426e-01] [4.99660292e-01 2.50000000e-01 5.83291426e-01] [3.39707602e-04 7.50000000e-01 8.32914263e-02] [5.00339708e-01 7.50000000e-01 4.16708574e-01] [9.99660292e-01 2.50000000e-01 9.16708574e-01]] cellpar = Cell([[14.744096432342914, -5.539962407607537e-35, 0.0], [-2.3868228298398816e-36, 2.4545952986523667, 0.0], [0.0, 0.0, 4.254617835089578]]) forces = [[-2.58595728e-10 -9.68167135e-31 -5.86259758e-10] [ 2.58595728e-10 9.68167135e-31 -5.86259758e-10] [ 2.58595728e-10 9.68167135e-31 5.86259758e-10] [-2.58595728e-10 9.71650328e-46 5.86259758e-10] [ 1.39401351e-09 -1.93633427e-30 2.29740863e-10] [-1.39401351e-09 3.87266854e-30 2.29740863e-10] [-1.39401351e-09 -1.93633427e-30 -2.29740863e-10] [ 1.39401351e-09 -2.90450140e-30 -2.29740863e-10] [-4.94220868e-09 9.68167135e-31 1.99245428e-09] [ 4.94220868e-09 -1.85699072e-44 1.99245428e-09] [ 4.94220868e-09 9.68167135e-31 -1.99245428e-09] [-4.94220868e-09 1.85699072e-44 -1.99245428e-09] [ 2.33351425e-09 -1.93633427e-30 2.43695537e-09] [-2.33351425e-09 1.93633427e-30 2.43695537e-09] [-2.33351425e-09 1.93633427e-30 -2.43695537e-09] [ 2.33351425e-09 -1.93633427e-30 -2.43695537e-09]] stress = [ 4.00634531e-12 -7.32810076e-11 -6.40675485e-11 0.00000000e+00 0.00000000e+00 -8.51456387e-35] energy per atom = -7.40010273114867 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP16_62_4c, while relaxed is A_oC16_63_2cf. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.