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 16:28:12 -35.454974 40.7644 BFGS: 1 16:28:12 -41.566768 40.4594 BFGS: 2 16:28:12 -48.346630 39.7234 BFGS: 3 16:28:12 -53.526139 39.1800 BFGS: 4 16:28:12 -59.466426 38.2227 BFGS: 5 16:28:12 -65.413751 36.9255 BFGS: 6 16:28:12 -71.344325 35.2917 BFGS: 7 16:28:12 -77.301147 34.3250 BFGS: 8 16:28:12 -83.239628 33.1933 BFGS: 9 16:28:12 -89.043004 31.6602 BFGS: 10 16:28:12 -94.571896 29.6724 BFGS: 11 16:28:12 -99.485398 27.3170 BFGS: 12 16:28:12 -103.729991 24.9427 BFGS: 13 16:28:12 -107.397230 22.8373 BFGS: 14 16:28:12 -110.641881 20.6276 BFGS: 15 16:28:12 -113.574789 18.2185 BFGS: 16 16:28:12 -116.155850 15.5614 BFGS: 17 16:28:12 -118.167927 12.8538 BFGS: 18 16:28:12 -119.452603 10.6048 BFGS: 19 16:28:12 -120.180677 9.0949 BFGS: 20 16:28:12 -120.644770 8.1422 BFGS: 21 16:28:12 -121.008338 7.4963 BFGS: 22 16:28:12 -121.330761 7.0147 BFGS: 23 16:28:12 -121.632461 6.6299 BFGS: 24 16:28:12 -121.920388 6.3098 BFGS: 25 16:28:12 -122.195862 6.0350 BFGS: 26 16:28:12 -122.457475 5.7834 BFGS: 27 16:28:12 -122.703953 5.5185 BFGS: 28 16:28:12 -122.936642 5.2025 BFGS: 29 16:28:12 -123.158091 4.8182 BFGS: 30 16:28:12 -123.370176 4.3610 BFGS: 31 16:28:12 -123.573686 3.8321 BFGS: 32 16:28:12 -123.768292 3.2362 BFGS: 33 16:28:12 -123.952754 3.0096 BFGS: 34 16:28:12 -124.125592 2.9492 BFGS: 35 16:28:12 -124.286572 2.8208 BFGS: 36 16:28:12 -124.438914 2.6280 BFGS: 37 16:28:12 -124.590701 2.6813 BFGS: 38 16:28:12 -124.756073 2.8671 BFGS: 39 16:28:12 -124.976014 3.2501 BFGS: 40 16:28:12 -125.268059 3.7858 BFGS: 41 16:28:12 -125.531579 4.1498 BFGS: 42 16:28:12 -125.791056 4.4156 BFGS: 43 16:28:12 -126.125406 4.6878 BFGS: 44 16:28:12 -126.507974 4.8064 BFGS: 45 16:28:12 -126.902038 4.7836 BFGS: 46 16:28:12 -127.297187 4.6527 BFGS: 47 16:28:12 -127.702613 4.4120 BFGS: 48 16:28:12 -128.117369 4.0214 BFGS: 49 16:28:12 -128.535197 3.4015 BFGS: 50 16:28:12 -128.931115 2.3801 BFGS: 51 16:28:12 -129.152078 2.0415 BFGS: 52 16:28:12 -129.256844 1.7060 BFGS: 53 16:28:12 -129.342859 1.7187 BFGS: 54 16:28:12 -129.395157 1.5892 BFGS: 55 16:28:12 -129.442587 1.4355 BFGS: 56 16:28:12 -129.503349 1.0968 BFGS: 57 16:28:12 -129.534479 0.7515 BFGS: 58 16:28:12 -129.539422 0.6327 BFGS: 59 16:28:12 -129.541071 0.5778 BFGS: 60 16:28:12 -129.542109 0.5465 BFGS: 61 16:28:12 -129.543067 0.5310 BFGS: 62 16:28:12 -129.544283 0.5397 BFGS: 63 16:28:12 -129.545922 0.5921 BFGS: 64 16:28:12 -129.547587 0.6919 BFGS: 65 16:28:12 -129.548589 0.7844 BFGS: 66 16:28:12 -129.548970 0.8221 BFGS: 67 16:28:12 -129.549139 0.8372 BFGS: 68 16:28:12 -129.549206 0.8473 BFGS: 69 16:28:12 -129.549230 0.8506 BFGS: 70 16:28:12 -129.549254 0.8563 BFGS: 71 16:28:12 -129.549269 0.8580 BFGS: 72 16:28:13 -129.549357 0.8639 BFGS: 73 16:28:13 -129.549538 0.8697 BFGS: 74 16:28:13 -129.550057 0.8763 BFGS: 75 16:28:13 -129.551335 0.8764 BFGS: 76 16:28:13 -129.554516 0.8514 BFGS: 77 16:28:13 -129.561551 0.7567 BFGS: 78 16:28:13 -129.574006 0.5301 BFGS: 79 16:28:13 -129.587609 0.2071 BFGS: 80 16:28:13 -129.594184 0.0954 BFGS: 81 16:28:13 -129.595296 0.0238 BFGS: 82 16:28:13 -129.595361 0.0051 BFGS: 83 16:28:13 -129.595362 0.0004 BFGS: 84 16:28:13 -129.595362 0.0000 BFGS: 85 16:28:13 -129.595362 0.0000 BFGS: 86 16:28:13 -129.595362 0.0000 BFGS: 87 16:28:13 -129.595362 0.0000 BFGS: 88 16:28:13 -129.595362 0.0000 BFGS: 89 16:28:13 -129.595362 0.0000 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 16:28:14 -77.165067 20.3650 BFGS: 1 16:28:14 -81.312629 19.7083 BFGS: 2 16:28:14 -85.530696 18.2236 BFGS: 3 16:28:14 -89.786265 15.3521 BFGS: 4 16:28:14 -93.207364 11.7232 BFGS: 5 16:28:14 -95.132450 9.8442 BFGS: 6 16:28:14 -96.157770 8.4053 BFGS: 7 16:28:14 -96.799123 7.3350 BFGS: 8 16:28:14 -97.284728 6.5107 BFGS: 9 16:28:14 -97.701839 5.8470 BFGS: 10 16:28:14 -98.085656 5.2920 BFGS: 11 16:28:14 -98.451964 4.8150 BFGS: 12 16:28:14 -98.808652 4.3967 BFGS: 13 16:28:14 -99.160073 4.0249 BFGS: 14 16:28:14 -99.508834 3.6908 BFGS: 15 16:28:14 -99.856611 3.3876 BFGS: 16 16:28:14 -100.204532 3.1097 BFGS: 17 16:28:14 -100.553366 3.0149 BFGS: 18 16:28:14 -100.903622 2.9691 BFGS: 19 16:28:14 -101.255599 3.0065 BFGS: 20 16:28:14 -101.609413 3.2080 BFGS: 21 16:28:14 -101.965028 3.4105 BFGS: 22 16:28:14 -102.322286 3.6145 BFGS: 23 16:28:14 -102.680930 3.8194 BFGS: 24 16:28:15 -103.040629 4.0232 BFGS: 25 16:28:15 -103.401018 4.2229 BFGS: 26 16:28:15 -103.761800 4.4139 BFGS: 27 16:28:15 -104.122907 4.5906 BFGS: 28 16:28:15 -104.483413 4.7453 BFGS: 29 16:28:15 -104.822597 4.8626 BFGS: 30 16:28:15 -105.140299 4.9390 BFGS: 31 16:28:15 -105.438059 4.9760 BFGS: 32 16:28:15 -105.718289 4.9789 BFGS: 33 16:28:15 -105.983578 4.9549 BFGS: 34 16:28:15 -106.236341 4.9112 BFGS: 35 16:28:15 -106.478707 4.8544 BFGS: 36 16:28:15 -106.712514 4.7894 BFGS: 37 16:28:15 -106.939318 4.7199 BFGS: 38 16:28:15 -107.160419 4.6485 BFGS: 39 16:28:15 -107.376881 4.5769 BFGS: 40 16:28:15 -107.589568 4.6714 BFGS: 41 16:28:15 -107.799176 4.8471 BFGS: 42 16:28:15 -108.006259 5.0082 BFGS: 43 16:28:15 -108.211264 5.1565 BFGS: 44 16:28:15 -108.414546 5.2933 BFGS: 45 16:28:15 -108.616391 5.4196 BFGS: 46 16:28:15 -108.817033 5.5363 BFGS: 47 16:28:15 -109.016658 5.6438 BFGS: 48 16:28:15 -109.215426 5.7426 BFGS: 49 16:28:15 -109.413467 5.8327 BFGS: 50 16:28:15 -109.610899 5.9143 BFGS: 51 16:28:15 -109.807828 5.9870 BFGS: 52 16:28:15 -110.004359 6.0506 BFGS: 53 16:28:15 -110.200601 6.1047 BFGS: 54 16:28:15 -110.396675 6.1486 BFGS: 55 16:28:15 -110.592723 6.1815 BFGS: 56 16:28:15 -110.788916 6.2024 BFGS: 57 16:28:15 -110.985466 6.2102 BFGS: 58 16:28:15 -111.182641 6.2034 BFGS: 59 16:28:15 -111.380776 6.1802 BFGS: 60 16:28:15 -111.580299 6.1385 BFGS: 61 16:28:15 -111.781750 6.0760 BFGS: 62 16:28:15 -111.985818 5.9895 BFGS: 63 16:28:15 -112.193386 5.8753 BFGS: 64 16:28:15 -112.405594 5.7289 BFGS: 65 16:28:15 -112.623945 5.5444 BFGS: 66 16:28:15 -112.850469 5.3139 BFGS: 67 16:28:15 -113.088026 5.0264 BFGS: 68 16:28:15 -113.340915 4.6650 BFGS: 69 16:28:15 -113.591825 4.2396 BFGS: 70 16:28:15 -113.820875 3.7741 BFGS: 71 16:28:15 -114.033578 3.2527 BFGS: 72 16:28:15 -114.219969 2.7001 BFGS: 73 16:28:15 -114.384018 2.1105 BFGS: 74 16:28:15 -114.526090 1.6767 BFGS: 75 16:28:15 -114.642941 1.2876 BFGS: 76 16:28:15 -114.728934 0.8039 BFGS: 77 16:28:15 -114.772274 0.5667 BFGS: 78 16:28:15 -114.786851 0.6386 BFGS: 79 16:28:15 -114.799529 0.5822 BFGS: 80 16:28:15 -114.805116 0.4478 BFGS: 81 16:28:15 -114.809240 0.3062 BFGS: 82 16:28:15 -114.814411 0.2067 BFGS: 83 16:28:15 -114.818600 0.1720 BFGS: 84 16:28:15 -114.820830 0.1416 BFGS: 85 16:28:15 -114.821387 0.0759 BFGS: 86 16:28:15 -114.821526 0.0981 BFGS: 87 16:28:15 -114.821778 0.1228 BFGS: 88 16:28:15 -114.822269 0.1401 BFGS: 89 16:28:15 -114.822977 0.1229 BFGS: 90 16:28:15 -114.823510 0.0665 BFGS: 91 16:28:15 -114.823671 0.0209 BFGS: 92 16:28:15 -114.823688 0.0018 BFGS: 93 16:28:15 -114.823689 0.0017 BFGS: 94 16:28:15 -114.823690 0.0017 BFGS: 95 16:28:15 -114.823692 0.0033 BFGS: 96 16:28:15 -114.823697 0.0062 BFGS: 97 16:28:15 -114.823711 0.0120 BFGS: 98 16:28:15 -114.823754 0.0260 BFGS: 99 16:28:15 -114.823827 0.0679 BFGS: 100 16:28:15 -114.823950 0.0589 BFGS: 101 16:28:15 -114.823562 0.1775 BFGS: 102 16:28:15 -114.824480 0.0673 BFGS: 103 16:28:15 -114.824743 0.0068 BFGS: 104 16:28:15 -114.824810 0.0146 BFGS: 105 16:28:15 -114.824816 0.0047 BFGS: 106 16:28:15 -114.824817 0.0009 BFGS: 107 16:28:15 -114.824817 0.0001 BFGS: 108 16:28:15 -114.824817 0.0000 BFGS: 109 16:28:15 -114.824817 0.0000 BFGS: 110 16:28:15 -114.824817 0.0000 BFGS: 111 16:28:15 -114.824817 0.0000 BFGS: 112 16:28:15 -114.824817 0.0000 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.