element(s): ['Ge'] AFLOW prototype label: A_oC16_64_df Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.255', '0.63110751', '0.61425176', '0.78394007', '0.17901152', '0.65407394'] Parameter values for parameter set 1: ['10.0544', '0.52532225', '0.57835376', '0.22161517', '0.98590077', '0.72156659'] model name: EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.78394007 0. 0. ] [0. 0.17901152 0.65407394]] spacegroup = 64 cell = [[9.255, 0, 0], [0, 5.8409, 0], [0, 0, 5.6849]] ========================================= Step Time Energy fmax BFGS: 0 19:28:22 -35.454974 40.764389 BFGS: 1 19:28:22 -41.566768 40.459352 BFGS: 2 19:28:22 -48.346630 39.723436 BFGS: 3 19:28:22 -53.526139 39.180037 BFGS: 4 19:28:22 -59.466426 38.222697 BFGS: 5 19:28:23 -65.413751 36.925528 BFGS: 6 19:28:23 -71.344325 35.291719 BFGS: 7 19:28:23 -77.301147 34.324991 BFGS: 8 19:28:23 -83.239628 33.193328 BFGS: 9 19:28:23 -89.043004 31.660190 BFGS: 10 19:28:23 -94.571896 29.672366 BFGS: 11 19:28:23 -99.485398 27.316962 BFGS: 12 19:28:23 -103.729991 24.942730 BFGS: 13 19:28:23 -107.397230 22.837291 BFGS: 14 19:28:23 -110.641881 20.627628 BFGS: 15 19:28:23 -113.574789 18.218484 BFGS: 16 19:28:23 -116.155850 15.561362 BFGS: 17 19:28:23 -118.167927 12.853789 BFGS: 18 19:28:24 -119.452603 10.604845 BFGS: 19 19:28:24 -120.180677 9.094949 BFGS: 20 19:28:24 -120.644770 8.142178 BFGS: 21 19:28:24 -121.008338 7.496281 BFGS: 22 19:28:24 -121.330761 7.014675 BFGS: 23 19:28:24 -121.632461 6.629941 BFGS: 24 19:28:24 -121.920388 6.309779 BFGS: 25 19:28:24 -122.195862 6.034975 BFGS: 26 19:28:24 -122.457475 5.783355 BFGS: 27 19:28:24 -122.703953 5.518481 BFGS: 28 19:28:24 -122.936642 5.202529 BFGS: 29 19:28:24 -123.158091 4.818164 BFGS: 30 19:28:24 -123.370176 4.361012 BFGS: 31 19:28:25 -123.573686 3.832052 BFGS: 32 19:28:25 -123.768292 3.236189 BFGS: 33 19:28:25 -123.952754 3.009648 BFGS: 34 19:28:25 -124.125592 2.949190 BFGS: 35 19:28:25 -124.286572 2.820757 BFGS: 36 19:28:25 -124.438914 2.628031 BFGS: 37 19:28:25 -124.590701 2.681284 BFGS: 38 19:28:25 -124.756073 2.867118 BFGS: 39 19:28:25 -124.976014 3.250138 BFGS: 40 19:28:25 -125.268059 3.785755 BFGS: 41 19:28:25 -125.531579 4.149752 BFGS: 42 19:28:25 -125.791056 4.415584 BFGS: 43 19:28:25 -126.125406 4.687837 BFGS: 44 19:28:26 -126.507974 4.806428 BFGS: 45 19:28:26 -126.902038 4.783578 BFGS: 46 19:28:26 -127.297187 4.652722 BFGS: 47 19:28:26 -127.702613 4.412005 BFGS: 48 19:28:26 -128.117369 4.021429 BFGS: 49 19:28:26 -128.535197 3.401474 BFGS: 50 19:28:26 -128.931115 2.380068 BFGS: 51 19:28:26 -129.152078 2.041504 BFGS: 52 19:28:26 -129.256844 1.705969 BFGS: 53 19:28:26 -129.342859 1.718671 BFGS: 54 19:28:26 -129.395157 1.589237 BFGS: 55 19:28:26 -129.442587 1.435536 BFGS: 56 19:28:26 -129.503349 1.096811 BFGS: 57 19:28:26 -129.534479 0.751546 BFGS: 58 19:28:27 -129.539422 0.632722 BFGS: 59 19:28:27 -129.541071 0.577840 BFGS: 60 19:28:27 -129.542109 0.546530 BFGS: 61 19:28:27 -129.543067 0.530974 BFGS: 62 19:28:27 -129.544283 0.539692 BFGS: 63 19:28:27 -129.545922 0.592115 BFGS: 64 19:28:27 -129.547587 0.691943 BFGS: 65 19:28:27 -129.548589 0.784353 BFGS: 66 19:28:27 -129.548970 0.822102 BFGS: 67 19:28:27 -129.549139 0.837165 BFGS: 68 19:28:27 -129.549206 0.847304 BFGS: 69 19:28:27 -129.549230 0.850635 BFGS: 70 19:28:27 -129.549254 0.856311 BFGS: 71 19:28:28 -129.549269 0.857969 BFGS: 72 19:28:28 -129.549357 0.863855 BFGS: 73 19:28:28 -129.549538 0.869705 BFGS: 74 19:28:28 -129.550057 0.876269 BFGS: 75 19:28:28 -129.551335 0.876410 BFGS: 76 19:28:28 -129.554516 0.851382 BFGS: 77 19:28:28 -129.561551 0.756734 BFGS: 78 19:28:28 -129.574006 0.530063 BFGS: 79 19:28:28 -129.587609 0.207080 BFGS: 80 19:28:28 -129.594184 0.095382 BFGS: 81 19:28:28 -129.595296 0.023775 BFGS: 82 19:28:28 -129.595361 0.005106 BFGS: 83 19:28:29 -129.595362 0.000380 BFGS: 84 19:28:29 -129.595362 0.000022 BFGS: 85 19:28:29 -129.595362 0.000006 BFGS: 86 19:28:29 -129.595362 0.000001 BFGS: 87 19:28:29 -129.595362 0.000000 BFGS: 88 19:28:29 -129.595362 0.000000 BFGS: 89 19:28:29 -129.595362 0.000000 Minimization converged after 89 steps. Maximum force component: 3.3002270222182166e-09 eV/Angstrom Maximum stress component: 1.972272326382086e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[7.77087568e-01 0.00000000e+00 8.36319472e-34] [2.22912432e-01 5.00000000e-01 5.00000000e-01] [2.77087568e-01 5.00000000e-01 8.42587772e-34] [7.22912432e-01 0.00000000e+00 5.00000000e-01] [2.22912432e-01 0.00000000e+00 0.00000000e+00] [7.77087568e-01 5.00000000e-01 5.00000000e-01] [7.22912432e-01 5.00000000e-01 0.00000000e+00] [2.77087568e-01 9.43494563e-34 5.00000000e-01] [2.87902243e-16 1.81926341e-01 6.81928651e-01] [2.87902243e-16 3.18073659e-01 1.81928651e-01] [2.87902243e-16 6.81926341e-01 8.18071349e-01] [2.87902243e-16 8.18073659e-01 3.18071349e-01] [5.00000000e-01 6.81926341e-01 6.81928651e-01] [5.00000000e-01 8.18073659e-01 1.81928651e-01] [5.00000000e-01 1.81926341e-01 8.18071349e-01] [5.00000000e-01 3.18073659e-01 3.18071349e-01]] cellpar = Cell([[9.960903917746426, -4.680378175880116e-36, 0.0], [3.605233691204572e-36, 6.177577105999446, 0.0], [0.0, 0.0, 6.177534521791097]]) forces = [[-7.64817862e-10 3.59368674e-46 0.00000000e+00] [ 7.64817862e-10 -3.59368674e-46 6.09151934e-31] [-7.64817862e-10 3.59368674e-46 0.00000000e+00] [ 7.64817862e-10 -3.59368674e-46 -4.56863951e-31] [ 7.64817862e-10 -3.59368674e-46 3.04575967e-31] [-7.64817862e-10 3.59368674e-46 -6.09151934e-31] [ 7.64817862e-10 -3.59368674e-46 6.09151934e-31] [-7.64817862e-10 3.59368674e-46 -7.61439918e-31] [ 1.38895516e-45 2.37997820e-09 -3.30022702e-09] [-1.38895516e-45 -2.37997820e-09 -3.30022702e-09] [ 1.38895516e-45 2.37997820e-09 3.30022702e-09] [-1.38895516e-45 -2.37997820e-09 3.30022702e-09] [ 1.38895516e-45 2.37997820e-09 -3.30022702e-09] [-1.38895516e-45 -2.37997820e-09 -3.30022702e-09] [ 1.38895516e-45 2.37997820e-09 3.30022702e-09] [-1.38895516e-45 -2.37997820e-09 3.30022702e-09]] stress = [-5.61634579e-11 -1.97227233e-10 -1.41178453e-10 0.00000000e+00 0.00000000e+00 -4.00620833e-34] energy per atom = -8.099710123600339 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.22161517 0. 0. ] [0. 0.98590077 0.72156659]] spacegroup = 64 cell = [[10.0544, 0, 0], [0, 5.2818, 0], [0, 0, 5.815]] ========================================= Step Time Energy fmax BFGS: 0 19:28:49 -77.165067 20.364979 BFGS: 1 19:28:49 -81.312629 19.708301 BFGS: 2 19:28:49 -85.530696 18.223550 BFGS: 3 19:28:49 -89.786265 15.352056 BFGS: 4 19:28:49 -93.207364 11.723250 BFGS: 5 19:28:49 -95.132450 9.844218 BFGS: 6 19:28:49 -96.157770 8.405341 BFGS: 7 19:28:49 -96.799123 7.334977 BFGS: 8 19:28:49 -97.284728 6.510739 BFGS: 9 19:28:49 -97.701839 5.846973 BFGS: 10 19:28:50 -98.085656 5.292005 BFGS: 11 19:28:50 -98.451964 4.814956 BFGS: 12 19:28:50 -98.808652 4.396744 BFGS: 13 19:28:50 -99.160073 4.024917 BFGS: 14 19:28:50 -99.508834 3.690752 BFGS: 15 19:28:50 -99.856611 3.387563 BFGS: 16 19:28:50 -100.204532 3.109657 BFGS: 17 19:28:50 -100.553366 3.014938 BFGS: 18 19:28:50 -100.903622 2.969077 BFGS: 19 19:28:50 -101.255599 3.006453 BFGS: 20 19:28:51 -101.609413 3.207990 BFGS: 21 19:28:51 -101.965028 3.410507 BFGS: 22 19:28:51 -102.322286 3.614518 BFGS: 23 19:28:51 -102.680930 3.819385 BFGS: 24 19:28:51 -103.040629 4.023235 BFGS: 25 19:28:51 -103.401018 4.222908 BFGS: 26 19:28:51 -103.761800 4.413931 BFGS: 27 19:28:51 -104.122907 4.590556 BFGS: 28 19:28:51 -104.483413 4.745322 BFGS: 29 19:28:51 -104.822597 4.862603 BFGS: 30 19:28:52 -105.140299 4.939014 BFGS: 31 19:28:52 -105.438059 4.976036 BFGS: 32 19:28:52 -105.718289 4.978927 BFGS: 33 19:28:52 -105.983578 4.954862 BFGS: 34 19:28:52 -106.236341 4.911199 BFGS: 35 19:28:52 -106.478707 4.854361 BFGS: 36 19:28:52 -106.712514 4.789381 BFGS: 37 19:28:52 -106.939318 4.719925 BFGS: 38 19:28:52 -107.160419 4.648533 BFGS: 39 19:28:53 -107.376881 4.576902 BFGS: 40 19:28:53 -107.589568 4.671390 BFGS: 41 19:28:53 -107.799176 4.847090 BFGS: 42 19:28:53 -108.006259 5.008231 BFGS: 43 19:28:53 -108.211264 5.156516 BFGS: 44 19:28:53 -108.414546 5.293300 BFGS: 45 19:28:53 -108.616391 5.419631 BFGS: 46 19:28:54 -108.817033 5.536291 BFGS: 47 19:28:54 -109.016658 5.643828 BFGS: 48 19:28:54 -109.215426 5.742589 BFGS: 49 19:28:54 -109.413467 5.832734 BFGS: 50 19:28:54 -109.610899 5.914257 BFGS: 51 19:28:54 -109.807828 5.986997 BFGS: 52 19:28:54 -110.004359 6.050638 BFGS: 53 19:28:54 -110.200601 6.104714 BFGS: 54 19:28:55 -110.396675 6.148600 BFGS: 55 19:28:55 -110.592723 6.181500 BFGS: 56 19:28:55 -110.788916 6.202431 BFGS: 57 19:28:55 -110.985466 6.210196 BFGS: 58 19:28:55 -111.182641 6.203351 BFGS: 59 19:28:55 -111.380776 6.180161 BFGS: 60 19:28:55 -111.580299 6.138545 BFGS: 61 19:28:55 -111.781750 6.076001 BFGS: 62 19:28:56 -111.985818 5.989500 BFGS: 63 19:28:56 -112.193386 5.875339 BFGS: 64 19:28:56 -112.405594 5.728916 BFGS: 65 19:28:56 -112.623945 5.544357 BFGS: 66 19:28:56 -112.850469 5.313859 BFGS: 67 19:28:56 -113.088026 5.026412 BFGS: 68 19:28:56 -113.340915 4.664960 BFGS: 69 19:28:56 -113.591825 4.239631 BFGS: 70 19:28:56 -113.820875 3.774065 BFGS: 71 19:28:56 -114.033578 3.252650 BFGS: 72 19:28:56 -114.219969 2.700064 BFGS: 73 19:28:57 -114.384018 2.110494 BFGS: 74 19:28:57 -114.526090 1.676659 BFGS: 75 19:28:57 -114.642941 1.287605 BFGS: 76 19:28:57 -114.728934 0.803905 BFGS: 77 19:28:57 -114.772274 0.566730 BFGS: 78 19:28:57 -114.786851 0.638626 BFGS: 79 19:28:57 -114.799529 0.582225 BFGS: 80 19:28:57 -114.805116 0.447832 BFGS: 81 19:28:57 -114.809240 0.306242 BFGS: 82 19:28:57 -114.814411 0.206702 BFGS: 83 19:28:58 -114.818600 0.171956 BFGS: 84 19:28:58 -114.820830 0.141592 BFGS: 85 19:28:58 -114.821387 0.075929 BFGS: 86 19:28:58 -114.821526 0.098113 BFGS: 87 19:28:58 -114.821778 0.122752 BFGS: 88 19:28:58 -114.822269 0.140124 BFGS: 89 19:28:58 -114.822977 0.122888 BFGS: 90 19:28:58 -114.823510 0.066539 BFGS: 91 19:28:58 -114.823671 0.020938 BFGS: 92 19:28:58 -114.823688 0.001773 BFGS: 93 19:28:59 -114.823689 0.001699 BFGS: 94 19:28:59 -114.823690 0.001716 BFGS: 95 19:28:59 -114.823692 0.003269 BFGS: 96 19:28:59 -114.823697 0.006171 BFGS: 97 19:28:59 -114.823711 0.012044 BFGS: 98 19:28:59 -114.823754 0.025965 BFGS: 99 19:28:59 -114.823827 0.067922 BFGS: 100 19:28:59 -114.823950 0.058871 BFGS: 101 19:28:59 -114.823562 0.177469 BFGS: 102 19:28:59 -114.824480 0.067313 BFGS: 103 19:28:59 -114.824743 0.006758 BFGS: 104 19:28:59 -114.824810 0.014605 BFGS: 105 19:28:59 -114.824816 0.004705 BFGS: 106 19:28:59 -114.824817 0.000942 BFGS: 107 19:29:00 -114.824817 0.000121 BFGS: 108 19:29:00 -114.824817 0.000007 BFGS: 109 19:29:00 -114.824817 0.000002 BFGS: 110 19:29:00 -114.824817 0.000000 BFGS: 111 19:29:00 -114.824817 0.000000 BFGS: 112 19:29:00 -114.824817 0.000000 Minimization converged after 112 steps. Maximum force component: 3.781427229509718e-09 eV/Angstrom Maximum stress component: 1.300747511098505e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[2.50000000e-01 8.02776235e-33 4.94484496e-35] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 5.14291693e-35] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 0.00000000e+00] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 6.37329986e-34 5.00000000e-01] [1.23096658e-36 1.50718514e-02 7.50000000e-01] [1.18145738e-36 4.84928149e-01 2.50000000e-01] [1.31902893e-36 5.15071851e-01 7.50000000e-01] [4.60562188e-37 9.84928149e-01 2.50000000e-01] [5.00000000e-01 5.15071851e-01 7.50000000e-01] [5.00000000e-01 9.84928149e-01 2.50000000e-01] [5.00000000e-01 1.50718514e-02 7.50000000e-01] [5.00000000e-01 4.84928149e-01 2.50000000e-01]] cellpar = Cell([[10.820361746179811, -6.426429096111075e-36, 0.0], [-1.120940016009417e-36, 6.236717139028943, 0.0], [0.0, 0.0, 6.243062593316155]]) forces = [[ 3.78142723e-09 -2.24586521e-45 0.00000000e+00] [-3.78142723e-09 -9.60918423e-33 0.00000000e+00] [ 3.78142723e-09 -2.24586521e-45 0.00000000e+00] [-3.78142723e-09 2.24586521e-45 0.00000000e+00] [-3.78142723e-09 2.24586521e-45 0.00000000e+00] [ 3.78142723e-09 -2.24586521e-45 0.00000000e+00] [-3.78142723e-09 2.24586521e-45 0.00000000e+00] [ 3.78142723e-09 -2.24586521e-45 0.00000000e+00] [ 2.72572819e-47 -1.51654821e-10 -1.09632644e-09] [-2.72572819e-47 1.51654821e-10 -1.09632644e-09] [ 2.72572819e-47 -1.51654821e-10 1.09632644e-09] [-2.72572819e-47 1.51654821e-10 1.09632644e-09] [ 2.72572819e-47 -1.51654821e-10 -1.09632644e-09] [-2.72572819e-47 1.51654821e-10 -1.09632644e-09] [ 2.72572819e-47 -1.51654821e-10 1.09632644e-09] [-2.72572819e-47 1.51654821e-10 1.09632644e-09]] stress = [-1.41873926e-11 -1.71298605e-12 1.30074751e-10 0.00000000e+00 0.00000000e+00 -1.82651243e-34] energy per atom = -7.176551075298203 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_64_df, while relaxed is A_oP4_51_af. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.