element(s): ['Cl', 'Na', 'O'] AFLOW prototype label: ABC3_cP20_198_a_a_b Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.6764', '0.415405', '0.069505219', '0.30190567', '0.59214229', '0.49854846'] Parameter values for parameter set 1: ['7.2553', '0.23507224', '0.90904882', '0.25620953', '0.15956778', '0.42780502'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Na', 'O'] representative atom coordinates = [[0.415405 0.415405 0.415405 ] [0.06950522 0.06950522 0.06950522] [0.30190567 0.59214229 0.49854846]] spacegroup = 198 cell = [[6.6764, 0, 0], [0, 6.6764, 0], [0, 0, 6.6764]] ========================================= Step Time Energy fmax BFGS: 0 11:11:08 -95.063506 75.2835 BFGS: 1 11:11:08 -129.926610 32.7081 BFGS: 2 11:11:08 -138.741109 21.3268 BFGS: 3 11:11:08 -142.619225 16.4192 BFGS: 4 11:11:08 -145.253930 13.2752 BFGS: 5 11:11:09 -147.345794 10.9578 BFGS: 6 11:11:09 -149.141791 9.1320 BFGS: 7 11:11:09 -150.755623 7.6407 BFGS: 8 11:11:09 -152.250566 6.3914 BFGS: 9 11:11:09 -153.663867 6.2356 BFGS: 10 11:11:09 -155.021288 6.5230 BFGS: 11 11:11:09 -156.337883 6.7735 BFGS: 12 11:11:09 -157.623965 6.9983 BFGS: 13 11:11:09 -158.887821 7.2027 BFGS: 14 11:11:10 -160.135650 7.3908 BFGS: 15 11:11:10 -161.372210 7.5655 BFGS: 16 11:11:10 -162.601228 7.7294 BFGS: 17 11:11:10 -163.825677 7.8845 BFGS: 18 11:11:10 -165.048072 8.0340 BFGS: 19 11:11:10 -166.270196 8.1757 BFGS: 20 11:11:10 -167.493279 8.3121 BFGS: 21 11:11:10 -168.718092 8.4497 BFGS: 22 11:11:10 -169.945094 8.5759 BFGS: 23 11:11:11 -171.177670 8.7006 BFGS: 24 11:11:11 -172.418949 8.8273 BFGS: 25 11:11:11 -173.674171 8.9658 BFGS: 26 11:11:11 -174.946490 9.0942 BFGS: 27 11:11:11 -176.239921 9.2269 BFGS: 28 11:11:11 -177.560102 9.3657 BFGS: 29 11:11:11 -178.913811 9.5146 BFGS: 30 11:11:11 -180.307924 9.6772 BFGS: 31 11:11:11 -181.749315 9.8410 BFGS: 32 11:11:11 -183.246109 10.0150 BFGS: 33 11:11:11 -184.806071 10.1988 BFGS: 34 11:11:11 -186.436855 10.3987 BFGS: 35 11:11:11 -188.147818 10.6043 BFGS: 36 11:11:11 -189.942757 10.8159 BFGS: 37 11:11:11 -191.828634 11.0319 BFGS: 38 11:11:11 -193.812701 11.2626 BFGS: 39 11:11:11 -195.896488 11.4891 BFGS: 40 11:11:12 -198.088047 11.7191 BFGS: 41 11:11:12 -200.390350 11.9503 BFGS: 42 11:11:12 -202.805815 12.1845 BFGS: 43 11:11:12 -205.335331 12.4136 BFGS: 44 11:11:12 -207.971860 12.6278 BFGS: 45 11:11:12 -210.710657 12.8387 BFGS: 46 11:11:12 -213.540089 13.0169 BFGS: 47 11:11:12 -216.442394 13.1685 BFGS: 48 11:11:12 -219.394864 13.2899 BFGS: 49 11:11:12 -222.367645 13.3575 BFGS: 50 11:11:13 -225.325159 13.3688 BFGS: 51 11:11:13 -228.141567 13.3003 BFGS: 52 11:11:13 -230.896968 13.1815 BFGS: 53 11:11:13 -233.571046 12.9925 BFGS: 54 11:11:13 -236.128538 12.7416 BFGS: 55 11:11:13 -238.544682 12.4298 BFGS: 56 11:11:13 -240.811364 12.0589 BFGS: 57 11:11:14 -242.932735 11.6483 BFGS: 58 11:11:14 -244.926865 11.2047 BFGS: 59 11:11:14 -246.831653 10.7480 BFGS: 60 11:11:14 -248.699718 10.2899 BFGS: 61 11:11:14 -250.573621 9.8495 BFGS: 62 11:11:14 -252.487871 10.2015 BFGS: 63 11:11:14 -254.531557 10.8980 BFGS: 64 11:11:14 -256.784972 11.5094 BFGS: 65 11:11:15 -259.305885 11.9303 BFGS: 66 11:11:15 -262.124721 12.1430 BFGS: 67 11:11:15 -265.085924 12.1002 BFGS: 68 11:11:15 -267.289266 12.1835 BFGS: 69 11:11:15 -271.063051 11.6249 BFGS: 70 11:11:15 -275.201084 10.8509 BFGS: 71 11:11:16 -279.700454 9.9487 BFGS: 72 11:11:16 -284.575504 9.3541 BFGS: 73 11:11:16 -289.827302 9.6573 BFGS: 74 11:11:16 -295.465199 9.9220 BFGS: 75 11:11:16 -301.481685 10.1252 BFGS: 76 11:11:16 -307.807088 10.3735 BFGS: 77 11:11:17 -314.270950 10.9017 BFGS: 78 11:11:17 -320.559751 9.9256 BFGS: 79 11:11:17 -325.948379 8.2197 BFGS: 80 11:11:17 -329.277125 5.8565 BFGS: 81 11:11:18 -330.654842 9.3745 BFGS: 82 11:11:18 -331.617031 10.1121 BFGS: 83 11:11:18 -331.925966 11.8920 BFGS: 84 11:11:18 -332.102384 10.9789 BFGS: 85 11:11:18 -332.727164 12.2469 BFGS: 86 11:11:19 -333.519691 12.5702 BFGS: 87 11:11:19 -334.481270 12.8151 BFGS: 88 11:11:19 -335.575456 12.7915 BFGS: 89 11:11:19 -336.769442 12.4922 BFGS: 90 11:11:20 -338.025109 11.8446 BFGS: 91 11:11:20 -339.310766 10.7889 BFGS: 92 11:11:20 -340.589243 9.1497 BFGS: 93 11:11:20 -341.790285 6.5145 BFGS: 94 11:11:20 -342.633928 2.3118 BFGS: 95 11:11:20 -342.783502 1.3814 BFGS: 96 11:11:21 -342.891083 0.2264 BFGS: 97 11:11:21 -342.893316 0.1371 BFGS: 98 11:11:21 -342.893715 0.0465 BFGS: 99 11:11:21 -342.893783 0.0074 BFGS: 100 11:11:21 -342.893785 0.0011 BFGS: 101 11:11:22 -342.893785 0.0001 BFGS: 102 11:11:22 -342.893785 0.0000 BFGS: 103 11:11:22 -342.893785 0.0000 BFGS: 104 11:11:23 -342.893785 0.0000 Minimization converged after 104 steps. Maximum force component: 4.963267780967136e-09 eV/Angstrom Maximum stress component: 1.8316612196271095e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.458211 0.458211 0.458211 ] [0.041789 0.541789 0.958211 ] [0.541789 0.958211 0.041789 ] [0.958211 0.041789 0.541789 ] [0.066192 0.066192 0.066192 ] [0.433808 0.933808 0.566192 ] [0.933808 0.566192 0.433808 ] [0.566192 0.433808 0.933808 ] [0.24458971 0.58639514 0.71363884] [0.25541029 0.41360486 0.21363884] [0.75541029 0.08639514 0.78636116] [0.74458971 0.91360486 0.28636116] [0.71363884 0.24458971 0.58639514] [0.21363884 0.25541029 0.41360486] [0.78636116 0.75541029 0.08639514] [0.28636116 0.74458971 0.91360486] [0.58639514 0.71363884 0.24458971] [0.41360486 0.21363884 0.25541029] [0.08639514 0.78636116 0.75541029] [0.91360486 0.28636116 0.74458971]] cellpar = Cell([5.192427632972647, 5.192427632972647, 5.192427632972647]) forces = [[ 4.96326778e-09 4.96326778e-09 4.96326778e-09] [-4.96326778e-09 -4.96326778e-09 4.96326778e-09] [-4.96326778e-09 4.96326778e-09 -4.96326778e-09] [ 4.96326778e-09 -4.96326778e-09 -4.96326778e-09] [ 2.88240538e-10 2.88240538e-10 2.88240538e-10] [-2.88240538e-10 -2.88240538e-10 2.88240538e-10] [-2.88240538e-10 2.88240538e-10 -2.88240538e-10] [ 2.88240538e-10 -2.88240538e-10 -2.88240538e-10] [ 9.85399930e-10 1.69057524e-09 -2.02035384e-09] [-9.85399930e-10 -1.69057524e-09 -2.02035384e-09] [-9.85399930e-10 1.69057524e-09 2.02035384e-09] [ 9.85399930e-10 -1.69057524e-09 2.02035384e-09] [-2.02035384e-09 9.85399930e-10 1.69057524e-09] [-2.02035384e-09 -9.85399930e-10 -1.69057524e-09] [ 2.02035384e-09 -9.85399930e-10 1.69057524e-09] [ 2.02035384e-09 9.85399930e-10 -1.69057524e-09] [ 1.69057524e-09 -2.02035384e-09 9.85399930e-10] [-1.69057524e-09 -2.02035384e-09 -9.85399930e-10] [ 1.69057524e-09 2.02035384e-09 -9.85399930e-10] [-1.69057524e-09 2.02035384e-09 9.85399930e-10]] stress = [-1.83166122e-10 -1.83166122e-10 -1.83166122e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -17.144689248649023 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Na', 'O'] representative atom coordinates = [[0.23507224 0.23507224 0.23507224] [0.90904882 0.90904882 0.90904882] [0.25620953 0.15956778 0.42780502]] spacegroup = 198 cell = [[7.2553, 0, 0], [0, 7.2553, 0], [0, 0, 7.2553]] ========================================= Step Time Energy fmax BFGS: 0 11:11:27 -85.514374 73.0534 BFGS: 1 11:11:27 -118.400563 29.7871 BFGS: 2 11:11:27 -128.759058 14.0822 BFGS: 3 11:11:27 -132.294021 7.7765 BFGS: 4 11:11:27 -134.279126 4.0154 BFGS: 5 11:11:27 -135.630437 3.8573 BFGS: 6 11:11:28 -136.674920 4.0907 BFGS: 7 11:11:28 -137.551057 4.1976 BFGS: 8 11:11:28 -138.322315 4.2207 BFGS: 9 11:11:28 -139.019488 4.1816 BFGS: 10 11:11:28 -139.658609 4.0977 BFGS: 11 11:11:28 -140.248328 3.9746 BFGS: 12 11:11:28 -140.793730 3.8238 BFGS: 13 11:11:28 -141.298106 3.6510 BFGS: 14 11:11:28 -141.765329 3.4605 BFGS: 15 11:11:28 -142.196906 3.2486 BFGS: 16 11:11:29 -142.595459 3.0248 BFGS: 17 11:11:29 -142.964706 2.7956 BFGS: 18 11:11:29 -143.308056 2.5595 BFGS: 19 11:11:29 -143.629965 2.3225 BFGS: 20 11:11:29 -143.935310 2.0897 BFGS: 21 11:11:29 -144.229244 1.8617 BFGS: 22 11:11:29 -144.515884 1.6384 BFGS: 23 11:11:29 -144.799520 1.4232 BFGS: 24 11:11:29 -145.083703 1.3515 BFGS: 25 11:11:29 -145.371380 1.3767 BFGS: 26 11:11:30 -145.664459 1.4295 BFGS: 27 11:11:30 -145.963836 1.5068 BFGS: 28 11:11:30 -146.270896 1.6083 BFGS: 29 11:11:30 -146.579545 1.7251 BFGS: 30 11:11:30 -146.890414 1.8580 BFGS: 31 11:11:30 -147.203088 2.0024 BFGS: 32 11:11:30 -147.519373 2.1590 BFGS: 33 11:11:30 -147.841626 2.3225 BFGS: 34 11:11:30 -148.173258 2.5009 BFGS: 35 11:11:30 -148.518059 2.6783 BFGS: 36 11:11:31 -148.878491 2.9185 BFGS: 37 11:11:31 -149.259562 3.2173 BFGS: 38 11:11:31 -149.666721 3.5260 BFGS: 39 11:11:31 -150.107180 3.7973 BFGS: 40 11:11:31 -150.473751 3.9578 BFGS: 41 11:11:31 -151.018804 4.2543 BFGS: 42 11:11:31 -151.603030 4.5031 BFGS: 43 11:11:31 -152.267956 4.7247 BFGS: 44 11:11:31 -153.017811 4.8919 BFGS: 45 11:11:32 -153.870378 4.9973 BFGS: 46 11:11:32 -154.836452 5.0253 BFGS: 47 11:11:32 -155.923332 4.9679 BFGS: 48 11:11:32 -157.129877 4.8198 BFGS: 49 11:11:32 -158.446173 4.5842 BFGS: 50 11:11:32 -159.847152 4.3425 BFGS: 51 11:11:33 -161.306576 4.3119 BFGS: 52 11:11:33 -162.790859 4.2297 BFGS: 53 11:11:33 -164.265865 4.0936 BFGS: 54 11:11:33 -165.697373 3.9092 BFGS: 55 11:11:34 -167.132043 3.6013 BFGS: 56 11:11:34 -168.559385 3.1622 BFGS: 57 11:11:34 -169.963681 2.5521 BFGS: 58 11:11:34 -171.328366 2.4258 BFGS: 59 11:11:35 -172.630180 2.9338 BFGS: 60 11:11:35 -173.845032 4.2219 BFGS: 61 11:11:35 -174.925495 6.0416 BFGS: 62 11:11:35 -175.823161 7.6907 BFGS: 63 11:11:35 -176.616735 8.8463 BFGS: 64 11:11:35 -177.315069 9.1307 BFGS: 65 11:11:36 -178.005163 8.7577 BFGS: 66 11:11:36 -178.747669 8.6913 BFGS: 67 11:11:36 -179.582684 9.3679 BFGS: 68 11:11:36 -180.495146 9.9965 BFGS: 69 11:11:36 -181.712484 10.5810 BFGS: 70 11:11:37 -183.402542 11.1300 BFGS: 71 11:11:37 -185.683444 11.6691 BFGS: 72 11:11:37 -188.681867 12.2172 BFGS: 73 11:11:38 -192.551171 12.7964 BFGS: 74 11:11:38 -197.463987 13.4210 BFGS: 75 11:11:38 -203.503909 14.0584 BFGS: 76 11:11:38 -210.758925 14.6552 BFGS: 77 11:11:39 -219.047988 15.0437 BFGS: 78 11:11:39 -227.491855 14.8397 BFGS: 79 11:11:40 -233.820204 13.4917 BFGS: 80 11:11:40 -235.991867 11.2564 BFGS: 81 11:11:40 -236.775719 10.7812 BFGS: 82 11:11:41 -237.528592 10.2148 BFGS: 83 11:11:41 -238.577615 11.7570 BFGS: 84 11:11:41 -240.020886 14.5946 BFGS: 85 11:11:41 -241.507966 17.0768 BFGS: 86 11:11:41 -243.058031 19.2772 BFGS: 87 11:11:41 -244.687478 21.1639 BFGS: 88 11:11:41 -246.419073 22.6650 BFGS: 89 11:11:42 -248.276380 23.6888 BFGS: 90 11:11:42 -250.176035 24.0829 BFGS: 91 11:11:42 -252.072624 23.8194 BFGS: 92 11:11:42 -253.975369 22.9469 BFGS: 93 11:11:43 -255.882138 21.5767 BFGS: 94 11:11:43 -257.781674 19.8458 BFGS: 95 11:11:43 -259.658940 17.9373 BFGS: 96 11:11:43 -261.497854 16.0229 BFGS: 97 11:11:43 -263.301612 14.2290 BFGS: 98 11:11:44 -265.076700 12.6306 BFGS: 99 11:11:44 -266.840161 11.2474 BFGS: 100 11:11:44 -268.608720 10.0649 BFGS: 101 11:11:44 -270.391527 9.3592 BFGS: 102 11:11:45 -272.294976 10.2068 BFGS: 103 11:11:45 -274.390819 10.9124 BFGS: 104 11:11:45 -276.716992 11.4672 BFGS: 105 11:11:45 -279.295424 11.8826 BFGS: 106 11:11:45 -282.146922 12.1829 BFGS: 107 11:11:45 -285.300415 12.3742 BFGS: 108 11:11:45 -288.781210 12.5535 BFGS: 109 11:11:45 -292.625710 13.2374 BFGS: 110 11:11:45 -296.866191 13.7447 BFGS: 111 11:11:46 -301.530940 14.0952 BFGS: 112 11:11:46 -306.642318 14.2546 BFGS: 113 11:11:46 -312.201681 14.2096 BFGS: 114 11:11:46 -318.187181 13.9232 BFGS: 115 11:11:46 -324.540151 13.3362 BFGS: 116 11:11:47 -330.968872 12.4015 BFGS: 117 11:11:47 -337.268520 11.5256 BFGS: 118 11:11:47 -343.340921 12.1275 BFGS: 119 11:11:47 -349.024877 12.4733 BFGS: 120 11:11:47 -354.062861 12.4515 BFGS: 121 11:11:47 -358.100152 11.9597 BFGS: 122 11:11:48 -360.642912 10.9517 BFGS: 123 11:11:48 -361.811242 10.3468 BFGS: 124 11:11:48 -362.399662 12.2245 BFGS: 125 11:11:49 -363.244012 13.0060 BFGS: 126 11:11:49 -364.154816 12.6316 BFGS: 127 11:11:49 -365.076165 11.4781 BFGS: 128 11:11:49 -365.941786 9.7257 BFGS: 129 11:11:50 -366.636384 7.4802 BFGS: 130 11:11:50 -367.150172 4.5247 BFGS: 131 11:11:50 -367.403091 3.7529 BFGS: 132 11:11:51 -367.696384 4.0014 BFGS: 133 11:11:51 -367.823047 4.7476 BFGS: 134 11:11:51 -367.948102 5.3452 BFGS: 135 11:11:51 -368.098786 5.4495 BFGS: 136 11:11:52 -368.241776 5.4565 BFGS: 137 11:11:52 -368.309480 5.9063 BFGS: 138 11:11:52 -368.337133 6.0936 BFGS: 139 11:11:52 -368.353774 6.1442 BFGS: 140 11:11:52 -368.360094 6.1543 BFGS: 141 11:11:53 -368.362488 6.1252 BFGS: 142 11:11:53 -368.362632 6.1330 BFGS: 143 11:11:53 -368.363858 6.1546 BFGS: 144 11:11:54 -368.366329 6.1797 BFGS: 145 11:11:54 -368.373225 6.2222 BFGS: 146 11:11:54 -368.390812 6.2938 BFGS: 147 11:11:54 -368.437387 6.4190 BFGS: 148 11:11:55 -368.559306 6.6453 BFGS: 149 11:11:55 -368.881873 7.1754 BFGS: 150 11:11:55 -369.357539 8.5283 BFGS: 151 11:11:55 -369.935919 9.4867 BFGS: 152 11:11:56 -370.633017 10.1916 BFGS: 153 11:11:56 -371.481284 10.7186 BFGS: 154 11:11:56 -372.475281 11.0226 BFGS: 155 11:11:57 -373.656686 11.1298 BFGS: 156 11:11:57 -374.836946 10.7443 BFGS: 157 11:11:57 -375.828300 10.5733 BFGS: 158 11:11:57 -376.844618 9.9539 BFGS: 159 11:11:57 -377.647762 9.6634 BFGS: 160 11:11:58 -378.572546 8.7426 BFGS: 161 11:11:58 -379.473042 7.0211 BFGS: 162 11:11:58 -380.353864 2.5509 BFGS: 163 11:11:58 -380.541369 0.9416 BFGS: 164 11:11:59 -380.594861 0.2825 BFGS: 165 11:11:59 -380.596610 0.0378 BFGS: 166 11:11:59 -380.596777 0.0068 BFGS: 167 11:11:59 -380.596778 0.0022 BFGS: 168 11:12:00 -380.596778 0.0002 BFGS: 169 11:12:00 -380.596778 0.0000 BFGS: 170 11:12:00 -380.596778 0.0000 BFGS: 171 11:12:00 -380.596778 0.0000 BFGS: 172 11:12:01 -380.596778 0.0000 Minimization converged after 172 steps. Maximum force component: 5.667306636095619e-09 eV/Angstrom Maximum stress component: 2.7191804246342305e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.18107663 0.18107663 0.18107663] [0.31892337 0.81892337 0.68107663] [0.81892337 0.68107663 0.31892337] [0.68107663 0.31892337 0.81892337] [0.85288214 0.85288214 0.85288214] [0.64711786 0.14711786 0.35288214] [0.14711786 0.35288214 0.64711786] [0.35288214 0.64711786 0.14711786] [0.22589139 0.97674429 0.42166212] [0.27410861 0.02325571 0.92166212] [0.77410861 0.47674429 0.07833788] [0.72589139 0.52325571 0.57833788] [0.42166212 0.22589139 0.97674429] [0.92166212 0.27410861 0.02325571] [0.07833788 0.77410861 0.47674429] [0.57833788 0.72589139 0.52325571] [0.97674429 0.42166212 0.22589139] [0.02325571 0.92166212 0.27410861] [0.47674429 0.07833788 0.77410861] [0.52325571 0.57833788 0.72589139]] cellpar = Cell([5.1114055759151915, 5.1114055759151915, 5.1114055759151915]) forces = [[ 7.49867439e-10 7.49867439e-10 7.49867439e-10] [-7.49867439e-10 -7.49867439e-10 7.49867439e-10] [-7.49867439e-10 7.49867439e-10 -7.49867439e-10] [ 7.49867439e-10 -7.49867439e-10 -7.49867439e-10] [-3.32417494e-09 -3.32417494e-09 -3.32417494e-09] [ 3.32417494e-09 3.32417494e-09 -3.32417494e-09] [ 3.32417494e-09 -3.32417494e-09 3.32417494e-09] [-3.32417494e-09 3.32417494e-09 3.32417494e-09] [ 5.66730664e-09 8.44505145e-10 1.74206251e-09] [-5.66730664e-09 -8.44505145e-10 1.74206251e-09] [-5.66730664e-09 8.44505145e-10 -1.74206251e-09] [ 5.66730664e-09 -8.44505145e-10 -1.74206251e-09] [ 1.74206251e-09 5.66730664e-09 8.44505145e-10] [ 1.74206251e-09 -5.66730664e-09 -8.44505145e-10] [-1.74206251e-09 -5.66730664e-09 8.44505145e-10] [-1.74206251e-09 5.66730664e-09 -8.44505145e-10] [ 8.44505145e-10 1.74206251e-09 5.66730664e-09] [-8.44505145e-10 1.74206251e-09 -5.66730664e-09] [ 8.44505145e-10 -1.74206251e-09 -5.66730664e-09] [-8.44505145e-10 -1.74206251e-09 5.66730664e-09]] stress = [-2.71918042e-10 -2.71918042e-10 -2.71918042e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.029838898991002 =============================================== 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. Successfully added property instance for parameter set 1