element(s): ['Fe', 'P'] AFLOW prototype label: A2B_oC18_38_abde_ae Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.4853', '3.299343', '1.8097438', '0.39755953', '0.99077025', '0.73367723', '0.20883982', '0.81421604', '0.36685535', '0.61970772', '0.16362832', '0.50507275'] Parameter values for parameter set 1: ['3.6545', '2.958298', '1.7463949', '0.57737815', '0.99809863', '0.2512135', '0.30567074', '0.7073658', '0.62620974', '0.36969241', '0.33111895', '0.0095966503'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P'] representative atom coordinates = [[0. 0. 0.39755953] [0.5 0. 0.73367723] [0. 0.20883982 0.81421604] [0.5 0.36685535 0.61970772] [0. 0. 0.99077025] [0.5 0.16362832 0.50507275]] spacegroup = 38 cell = [[3.4853, 0, 0], [0, 11.4992, 0], [0, 0, 6.3075]] ========================================= Step Time Energy fmax BFGS: 0 16:45:36 -55.142407 1.9527 BFGS: 1 16:45:36 -55.306171 1.9242 BFGS: 2 16:45:36 -55.576918 1.8703 BFGS: 3 16:45:36 -55.825279 1.8139 BFGS: 4 16:45:36 -56.055376 1.7556 BFGS: 5 16:45:36 -56.270358 1.6967 BFGS: 6 16:45:36 -56.472549 1.6369 BFGS: 7 16:45:36 -56.663608 1.5758 BFGS: 8 16:45:36 -56.844780 1.5134 BFGS: 9 16:45:36 -57.017078 1.4499 BFGS: 10 16:45:36 -57.181302 1.3852 BFGS: 11 16:45:36 -57.338043 1.3198 BFGS: 12 16:45:36 -57.487696 1.2535 BFGS: 13 16:45:36 -57.630511 1.2191 BFGS: 14 16:45:36 -57.766639 1.1858 BFGS: 15 16:45:36 -57.896126 1.1508 BFGS: 16 16:45:36 -58.018958 1.1142 BFGS: 17 16:45:36 -58.135069 1.0757 BFGS: 18 16:45:36 -58.244390 1.0356 BFGS: 19 16:45:36 -58.346899 0.9940 BFGS: 20 16:45:36 -58.442599 0.9510 BFGS: 21 16:45:36 -58.531519 0.9067 BFGS: 22 16:45:36 -58.613698 0.8609 BFGS: 23 16:45:37 -58.689166 0.8130 BFGS: 24 16:45:37 -58.757079 0.7615 BFGS: 25 16:45:37 -58.817098 0.7071 BFGS: 26 16:45:37 -58.869498 0.6510 BFGS: 27 16:45:37 -58.914573 0.5935 BFGS: 28 16:45:37 -58.952745 0.5351 BFGS: 29 16:45:37 -58.984695 0.4762 BFGS: 30 16:45:37 -59.011527 0.4720 BFGS: 31 16:45:38 -59.034993 0.5248 BFGS: 32 16:45:38 -59.057615 0.5633 BFGS: 33 16:45:38 -59.082408 0.5812 BFGS: 34 16:45:38 -59.111772 0.5707 BFGS: 35 16:45:38 -59.146078 0.5118 BFGS: 36 16:45:38 -59.170380 0.4299 BFGS: 37 16:45:38 -59.190864 0.3485 BFGS: 38 16:45:38 -59.209422 0.3680 BFGS: 39 16:45:39 -59.228190 0.3932 BFGS: 40 16:45:39 -59.248902 0.4218 BFGS: 41 16:45:39 -59.272040 0.4326 BFGS: 42 16:45:39 -59.297248 0.4253 BFGS: 43 16:45:39 -59.320981 0.4018 BFGS: 44 16:45:39 -59.342355 0.3658 BFGS: 45 16:45:39 -59.361508 0.3185 BFGS: 46 16:45:40 -59.378239 0.2607 BFGS: 47 16:45:40 -59.392153 0.1924 BFGS: 48 16:45:40 -59.402719 0.1291 BFGS: 49 16:45:40 -59.409258 0.1169 BFGS: 50 16:45:40 -59.411397 0.1077 BFGS: 51 16:45:40 -59.413614 0.0821 BFGS: 52 16:45:40 -59.415641 0.0497 BFGS: 53 16:45:40 -59.416749 0.0564 BFGS: 54 16:45:41 -59.417511 0.0533 BFGS: 55 16:45:41 -59.418169 0.0399 BFGS: 56 16:45:41 -59.418652 0.0247 BFGS: 57 16:45:41 -59.418904 0.0230 BFGS: 58 16:45:41 -59.419070 0.0204 BFGS: 59 16:45:41 -59.419239 0.0239 BFGS: 60 16:45:41 -59.419392 0.0218 BFGS: 61 16:45:41 -59.419508 0.0158 BFGS: 62 16:45:41 -59.419614 0.0179 BFGS: 63 16:45:41 -59.419738 0.0215 BFGS: 64 16:45:41 -59.419897 0.0268 BFGS: 65 16:45:41 -59.420140 0.0345 BFGS: 66 16:45:41 -59.420654 0.0590 BFGS: 67 16:45:41 -59.421782 0.1201 BFGS: 68 16:45:41 -59.423545 0.1432 BFGS: 69 16:45:41 -59.428613 0.1791 BFGS: 70 16:45:41 -59.434104 0.1054 BFGS: 71 16:45:41 -59.439047 0.0494 BFGS: 72 16:45:41 -59.439942 0.0328 BFGS: 73 16:45:41 -59.440143 0.0263 BFGS: 74 16:45:41 -59.440356 0.0133 BFGS: 75 16:45:42 -59.440419 0.0085 BFGS: 76 16:45:42 -59.440436 0.0071 BFGS: 77 16:45:42 -59.440438 0.0070 BFGS: 78 16:45:42 -59.440442 0.0076 BFGS: 79 16:45:42 -59.440452 0.0081 BFGS: 80 16:45:42 -59.440467 0.0074 BFGS: 81 16:45:42 -59.440485 0.0088 BFGS: 82 16:45:42 -59.440499 0.0083 BFGS: 83 16:45:42 -59.440508 0.0067 BFGS: 84 16:45:42 -59.440515 0.0039 BFGS: 85 16:45:42 -59.440519 0.0023 BFGS: 86 16:45:42 -59.440521 0.0015 BFGS: 87 16:45:42 -59.440521 0.0009 BFGS: 88 16:45:42 -59.440521 0.0005 BFGS: 89 16:45:43 -59.440521 0.0002 BFGS: 90 16:45:43 -59.440521 0.0001 BFGS: 91 16:45:43 -59.440521 0.0000 BFGS: 92 16:45:43 -59.440521 0.0000 BFGS: 93 16:45:43 -59.440521 0.0000 BFGS: 94 16:45:43 -59.440521 0.0000 BFGS: 95 16:45:43 -59.440521 0.0000 Minimization converged after 95 steps. Maximum force component: 2.4557309879179316e-09 eV/Angstrom Maximum stress component: 8.712659847490985e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 4.11508683e-01] [0.00000000e+00 5.00000000e-01 9.11508683e-01] [5.00000000e-01 0.00000000e+00 7.39571084e-01] [5.00000000e-01 5.00000000e-01 2.39571084e-01] [0.00000000e+00 1.88718912e-01 7.92693582e-01] [0.00000000e+00 8.11281088e-01 7.92693582e-01] [1.39718627e-36 6.88718912e-01 2.92693582e-01] [9.56558528e-37 3.11281088e-01 2.92693582e-01] [5.00000000e-01 3.65730736e-01 6.32085450e-01] [5.00000000e-01 6.34269264e-01 6.32085450e-01] [5.00000000e-01 8.65730736e-01 1.32085450e-01] [5.00000000e-01 1.34269264e-01 1.32085450e-01] [0.00000000e+00 0.00000000e+00 1.16171294e-02] [0.00000000e+00 5.00000000e-01 5.11617129e-01] [5.00000000e-01 1.68379498e-01 4.93872535e-01] [5.00000000e-01 8.31620502e-01 4.93872535e-01] [5.00000000e-01 6.68379498e-01 9.93872535e-01] [5.00000000e-01 3.31620502e-01 9.93872535e-01]] cellpar = Cell([3.071832344955972, 10.769676803649492, 6.183214722971652]) forces = [[ 0.00000000e+00 0.00000000e+00 -2.05611477e-11] [ 0.00000000e+00 0.00000000e+00 -2.05611477e-11] [ 0.00000000e+00 0.00000000e+00 2.23982602e-09] [ 0.00000000e+00 0.00000000e+00 2.23982602e-09] [ 0.00000000e+00 -3.12898620e-10 -3.51911057e-11] [ 0.00000000e+00 3.12898620e-10 -3.51911057e-11] [ 0.00000000e+00 -3.12898620e-10 -3.51911057e-11] [ 0.00000000e+00 3.12898620e-10 -3.51911057e-11] [ 0.00000000e+00 3.25078814e-10 8.40226716e-10] [ 0.00000000e+00 -3.25078814e-10 8.40226716e-10] [ 0.00000000e+00 3.25078814e-10 8.40226716e-10] [ 0.00000000e+00 -3.25078814e-10 8.40226716e-10] [ 0.00000000e+00 0.00000000e+00 -2.45573099e-09] [ 0.00000000e+00 0.00000000e+00 -2.45573099e-09] [ 0.00000000e+00 7.49283912e-10 -6.86802571e-10] [ 0.00000000e+00 -7.49283912e-10 -6.86802571e-10] [ 0.00000000e+00 7.49283912e-10 -6.86802571e-10] [ 0.00000000e+00 -7.49283912e-10 -6.86802571e-10]] stress = [ 5.08426308e-11 8.71265985e-11 -4.32179100e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.3022511651292645 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P'] representative atom coordinates = [[0. 0. 0.57737815] [0.5 0. 0.2512135 ] [0. 0.30567074 0.7073658 ] [0.5 0.62620974 0.36969241] [0. 0. 0.99809863] [0.5 0.33111895 0.00959665]] spacegroup = 38 cell = [[3.6545, 0, 0], [0, 10.8111, 0], [0, 0, 6.3822]] ========================================= Step Time Energy fmax BFGS: 0 16:45:53 -55.566383 1.6468 BFGS: 1 16:45:53 -55.679352 1.6243 BFGS: 2 16:45:53 -55.904623 1.5733 BFGS: 3 16:45:53 -56.113496 1.5185 BFGS: 4 16:45:53 -56.308246 1.4604 BFGS: 5 16:45:53 -56.490724 1.3990 BFGS: 6 16:45:54 -56.662385 1.3345 BFGS: 7 16:45:54 -56.824351 1.2675 BFGS: 8 16:45:54 -56.977490 1.1980 BFGS: 9 16:45:54 -57.122434 1.1418 BFGS: 10 16:45:54 -57.259630 1.1134 BFGS: 11 16:45:54 -57.389382 1.0849 BFGS: 12 16:45:54 -57.511895 1.0563 BFGS: 13 16:45:54 -57.627303 1.0274 BFGS: 14 16:45:54 -57.735704 0.9983 BFGS: 15 16:45:54 -57.837139 0.9689 BFGS: 16 16:45:54 -57.929943 0.9395 BFGS: 17 16:45:54 -58.014045 0.9100 BFGS: 18 16:45:54 -58.089680 0.8801 BFGS: 19 16:45:54 -58.157115 0.8495 BFGS: 20 16:45:54 -58.216681 0.8183 BFGS: 21 16:45:55 -58.268794 0.7862 BFGS: 22 16:45:55 -58.313970 0.7531 BFGS: 23 16:45:55 -58.352854 0.7192 BFGS: 24 16:45:55 -58.386237 0.6844 BFGS: 25 16:45:55 -58.415045 0.6490 BFGS: 26 16:45:55 -58.440322 0.6132 BFGS: 27 16:45:55 -58.463172 0.5773 BFGS: 28 16:45:55 -58.484675 0.5415 BFGS: 29 16:45:55 -58.505796 0.5212 BFGS: 30 16:45:55 -58.527323 0.5507 BFGS: 31 16:45:55 -58.549810 0.5716 BFGS: 32 16:45:55 -58.573597 0.5842 BFGS: 33 16:45:55 -58.598840 0.5893 BFGS: 34 16:45:56 -58.625544 0.5875 BFGS: 35 16:45:56 -58.653634 0.5800 BFGS: 36 16:45:56 -58.682987 0.5677 BFGS: 37 16:45:56 -58.713409 0.5519 BFGS: 38 16:45:56 -58.744538 0.5382 BFGS: 39 16:45:56 -58.776198 0.5240 BFGS: 40 16:45:56 -58.808278 0.5194 BFGS: 41 16:45:56 -58.840626 0.5604 BFGS: 42 16:45:56 -58.873095 0.5937 BFGS: 43 16:45:56 -58.905588 0.6194 BFGS: 44 16:45:57 -58.938030 0.6377 BFGS: 45 16:45:57 -58.970445 0.6491 BFGS: 46 16:45:57 -59.002841 0.6540 BFGS: 47 16:45:57 -59.035261 0.6526 BFGS: 48 16:45:57 -59.067774 0.6450 BFGS: 49 16:45:57 -59.100477 0.6308 BFGS: 50 16:45:57 -59.133441 0.6097 BFGS: 51 16:45:57 -59.166705 0.5812 BFGS: 52 16:45:57 -59.200226 0.5447 BFGS: 53 16:45:57 -59.233919 0.5353 BFGS: 54 16:45:57 -59.267680 0.5244 BFGS: 55 16:45:57 -59.301162 0.5017 BFGS: 56 16:45:58 -59.333745 0.4641 BFGS: 57 16:45:58 -59.361870 0.4133 BFGS: 58 16:45:58 -59.385281 0.3488 BFGS: 59 16:45:58 -59.403779 0.2656 BFGS: 60 16:45:58 -59.416508 0.1603 BFGS: 61 16:45:58 -59.422820 0.1447 BFGS: 62 16:45:58 -59.428605 0.1383 BFGS: 63 16:45:58 -59.432944 0.1056 BFGS: 64 16:45:58 -59.434332 0.0792 BFGS: 65 16:45:59 -59.434954 0.0831 BFGS: 66 16:45:59 -59.435701 0.0881 BFGS: 67 16:45:59 -59.436488 0.0839 BFGS: 68 16:45:59 -59.437218 0.0721 BFGS: 69 16:45:59 -59.438043 0.0624 BFGS: 70 16:45:59 -59.439349 0.0974 BFGS: 71 16:45:59 -59.441249 0.1167 BFGS: 72 16:45:59 -59.443003 0.0983 BFGS: 73 16:45:59 -59.443867 0.0561 BFGS: 74 16:45:59 -59.444191 0.0270 BFGS: 75 16:45:59 -59.444421 0.0320 BFGS: 76 16:45:59 -59.444774 0.0372 BFGS: 77 16:46:00 -59.445165 0.0458 BFGS: 78 16:46:00 -59.445467 0.0518 BFGS: 79 16:46:00 -59.445657 0.0417 BFGS: 80 16:46:00 -59.445838 0.0232 BFGS: 81 16:46:00 -59.446035 0.0282 BFGS: 82 16:46:01 -59.446196 0.0291 BFGS: 83 16:46:01 -59.446300 0.0190 BFGS: 84 16:46:01 -59.446368 0.0121 BFGS: 85 16:46:01 -59.446412 0.0070 BFGS: 86 16:46:01 -59.446433 0.0063 BFGS: 87 16:46:01 -59.446441 0.0067 BFGS: 88 16:46:01 -59.446447 0.0056 BFGS: 89 16:46:02 -59.446455 0.0031 BFGS: 90 16:46:02 -59.446462 0.0030 BFGS: 91 16:46:02 -59.446465 0.0029 BFGS: 92 16:46:02 -59.446467 0.0024 BFGS: 93 16:46:02 -59.446468 0.0017 BFGS: 94 16:46:02 -59.446469 0.0012 BFGS: 95 16:46:02 -59.446469 0.0003 BFGS: 96 16:46:03 -59.446469 0.0000 BFGS: 97 16:46:03 -59.446469 0.0000 BFGS: 98 16:46:03 -59.446469 0.0000 BFGS: 99 16:46:03 -59.446469 0.0000 BFGS: 100 16:46:03 -59.446469 0.0000 BFGS: 101 16:46:03 -59.446469 0.0000 BFGS: 102 16:46:03 -59.446469 0.0000 BFGS: 103 16:46:03 -59.446469 0.0000 BFGS: 104 16:46:03 -59.446469 0.0000 Minimization converged after 104 steps. Maximum force component: 1.5214165665147772e-09 eV/Angstrom Maximum stress component: 8.712443985756755e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 6.21257551e-01] [0.00000000e+00 5.00000000e-01 1.21257551e-01] [5.00000000e-01 0.00000000e+00 2.70025620e-01] [5.00000000e-01 5.00000000e-01 7.70025620e-01] [0.00000000e+00 2.92818779e-01 6.88645870e-01] [8.50821434e-36 7.07181221e-01 6.88645870e-01] [0.00000000e+00 7.92818779e-01 1.88645870e-01] [6.46028277e-36 2.07181221e-01 1.88645870e-01] [5.00000000e-01 6.30124039e-01 3.66231373e-01] [5.00000000e-01 3.69875961e-01 3.66231373e-01] [5.00000000e-01 1.30124039e-01 8.66231373e-01] [5.00000000e-01 8.69875961e-01 8.66231373e-01] [0.00000000e+00 0.00000000e+00 1.21865592e-02] [0.00000000e+00 5.00000000e-01 5.12186559e-01] [5.00000000e-01 3.33824028e-01 9.93387893e-01] [5.00000000e-01 6.66175972e-01 9.93387893e-01] [5.00000000e-01 8.33824028e-01 4.93387893e-01] [5.00000000e-01 1.66175972e-01 4.93387893e-01]] cellpar = Cell([3.0759963279987574, 10.637817001647488, 6.231174429430599]) forces = [[ 0.00000000e+00 0.00000000e+00 5.43910889e-10] [ 0.00000000e+00 0.00000000e+00 5.43910889e-10] [ 0.00000000e+00 0.00000000e+00 -5.22690570e-10] [ 0.00000000e+00 0.00000000e+00 -5.22690570e-10] [ 0.00000000e+00 -1.03754065e-10 4.54067725e-10] [-9.47864550e-33 1.03754065e-10 4.54067725e-10] [-4.73932275e-33 -1.03754065e-10 4.54067725e-10] [-1.89572910e-32 1.03754065e-10 4.54067725e-10] [-4.73932275e-33 3.10601966e-10 9.84295634e-10] [ 0.00000000e+00 -3.10601966e-10 9.84295634e-10] [ 0.00000000e+00 3.10601966e-10 9.84295634e-10] [-2.36966137e-33 -3.10601966e-10 9.84295634e-10] [ 0.00000000e+00 0.00000000e+00 -9.81389733e-10] [ 0.00000000e+00 0.00000000e+00 -9.81389733e-10] [ 0.00000000e+00 -1.52141657e-09 -9.58278781e-10] [-9.47864550e-33 1.52141657e-09 -9.58278781e-10] [ 0.00000000e+00 -1.52141657e-09 -9.58278781e-10] [ 0.00000000e+00 1.52141657e-09 -9.58278781e-10]] stress = [-5.34718815e-12 -8.71244399e-12 -2.64122461e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.302581611674763 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0