element(s): ['Au', 'Cd'] AFLOW prototype label: A5B8_cI52_217_ce_cg Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.103', '0.17526676', '0.39073489', '0.64196906', '0.18598051', '0.46455518'] model name: Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'Au', 'Cd', 'Cd'] representative atom coordinates = [[0.17526676 0.17526676 0.17526676] [0.64196906 0. 0. ] [0.39073489 0.39073489 0.39073489] [0.18598051 0.18598051 0.46455518]] spacegroup = 217 cell = [[10.103, 0, 0], [0, 10.103, 0], [0, 0, 10.103]] ========================================= Step Time Energy fmax BFGS: 0 16:39:49 -60.306158 0.383291 BFGS: 1 16:39:50 -60.345470 0.358990 BFGS: 2 16:39:50 -60.504544 0.344594 BFGS: 3 16:39:51 -60.517826 0.339706 BFGS: 4 16:39:51 -60.571006 0.319250 BFGS: 5 16:39:52 -60.622494 0.299356 BFGS: 6 16:39:52 -60.675385 0.279985 BFGS: 7 16:39:52 -60.727679 0.260868 BFGS: 8 16:39:53 -60.776363 0.241744 BFGS: 9 16:39:53 -60.818737 0.222421 BFGS: 10 16:39:54 -60.853185 0.202835 BFGS: 11 16:39:54 -60.879567 0.183516 BFGS: 12 16:39:55 -60.899489 0.179141 BFGS: 13 16:39:55 -60.916617 0.167225 BFGS: 14 16:39:56 -60.935888 0.151781 BFGS: 15 16:39:57 -60.960705 0.171359 BFGS: 16 16:39:57 -60.991837 0.164612 BFGS: 17 16:39:58 -61.026249 0.120354 BFGS: 18 16:39:59 -61.048532 0.088809 BFGS: 19 16:40:00 -61.052883 0.092746 BFGS: 20 16:40:01 -61.059012 0.099469 BFGS: 21 16:40:02 -61.064681 0.101523 BFGS: 22 16:40:02 -61.079730 0.129665 BFGS: 23 16:40:03 -61.100229 0.139497 BFGS: 24 16:40:03 -61.115587 0.119771 BFGS: 25 16:40:04 -61.128404 0.084922 BFGS: 26 16:40:05 -61.138081 0.059835 BFGS: 27 16:40:06 -61.143729 0.052947 BFGS: 28 16:40:07 -61.145416 0.050699 BFGS: 29 16:40:07 -61.147288 0.044808 BFGS: 30 16:40:09 -61.149924 0.039498 BFGS: 31 16:40:09 -61.151373 0.019306 BFGS: 32 16:40:10 -61.151815 0.018355 BFGS: 33 16:40:10 -61.151964 0.018748 BFGS: 34 16:40:11 -61.152195 0.017647 BFGS: 35 16:40:12 -61.152614 0.014785 BFGS: 36 16:40:12 -61.153144 0.014227 BFGS: 37 16:40:13 -61.153483 0.007240 BFGS: 38 16:40:14 -61.153568 0.001370 BFGS: 39 16:40:14 -61.153574 0.000155 BFGS: 40 16:40:15 -61.153574 0.000010 BFGS: 41 16:40:15 -61.153574 0.000001 BFGS: 42 16:40:16 -61.153574 0.000001 BFGS: 43 16:40:17 -61.153574 0.000000 BFGS: 44 16:40:17 -61.153574 0.000000 BFGS: 45 16:40:18 -61.153574 0.000000 Minimization converged after 45 steps. Maximum force component: 2.829674768355157e-09 eV/Angstrom Maximum stress component: 4.095168658901427e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[1.75154945e-01 1.75154945e-01 1.75154945e-01] [8.24845055e-01 8.24845055e-01 1.75154945e-01] [8.24845055e-01 1.75154945e-01 8.24845055e-01] [1.75154945e-01 8.24845055e-01 8.24845055e-01] [6.75154945e-01 6.75154945e-01 6.75154945e-01] [3.24845055e-01 3.24845055e-01 6.75154945e-01] [3.24845055e-01 6.75154945e-01 3.24845055e-01] [6.75154945e-01 3.24845055e-01 3.24845055e-01] [6.46431847e-01 6.59342586e-17 6.59342586e-17] [3.53568153e-01 6.59342586e-17 6.59342586e-17] [6.59342586e-17 6.46431847e-01 6.59342586e-17] [6.59342586e-17 3.53568153e-01 6.59342586e-17] [6.59342586e-17 6.59342586e-17 6.46431847e-01] [6.59342586e-17 6.59342586e-17 3.53568153e-01] [1.46431847e-01 5.00000000e-01 5.00000000e-01] [8.53568153e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.46431847e-01 5.00000000e-01] [5.00000000e-01 8.53568153e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.46431847e-01] [5.00000000e-01 5.00000000e-01 8.53568153e-01] [3.85843383e-01 3.85843383e-01 3.85843383e-01] [6.14156617e-01 6.14156617e-01 3.85843383e-01] [6.14156617e-01 3.85843383e-01 6.14156617e-01] [3.85843383e-01 6.14156617e-01 6.14156617e-01] [8.85843383e-01 8.85843383e-01 8.85843383e-01] [1.14156617e-01 1.14156617e-01 8.85843383e-01] [1.14156617e-01 8.85843383e-01 1.14156617e-01] [8.85843383e-01 1.14156617e-01 1.14156617e-01] [1.83699566e-01 1.83699566e-01 4.71091982e-01] [8.16300434e-01 8.16300434e-01 4.71091982e-01] [8.16300434e-01 1.83699566e-01 5.28908018e-01] [1.83699566e-01 8.16300434e-01 5.28908018e-01] [4.71091982e-01 1.83699566e-01 1.83699566e-01] [4.71091982e-01 8.16300434e-01 8.16300434e-01] [5.28908018e-01 8.16300434e-01 1.83699566e-01] [5.28908018e-01 1.83699566e-01 8.16300434e-01] [1.83699566e-01 4.71091982e-01 1.83699566e-01] [8.16300434e-01 4.71091982e-01 8.16300434e-01] [1.83699566e-01 5.28908018e-01 8.16300434e-01] [8.16300434e-01 5.28908018e-01 1.83699566e-01] [6.83699566e-01 6.83699566e-01 9.71091982e-01] [3.16300434e-01 3.16300434e-01 9.71091982e-01] [3.16300434e-01 6.83699566e-01 2.89080176e-02] [6.83699566e-01 3.16300434e-01 2.89080176e-02] [9.71091982e-01 6.83699566e-01 6.83699566e-01] [9.71091982e-01 3.16300434e-01 3.16300434e-01] [2.89080176e-02 3.16300434e-01 6.83699566e-01] [2.89080176e-02 6.83699566e-01 3.16300434e-01] [6.83699566e-01 9.71091982e-01 6.83699566e-01] [3.16300434e-01 9.71091982e-01 3.16300434e-01] [6.83699566e-01 2.89080176e-02 3.16300434e-01] [3.16300434e-01 2.89080176e-02 6.83699566e-01]] cellpar = Cell([[9.893415815777015, -5.044553564918425e-32, 1.00632009457874e-33], [3.5012626996875294e-32, 9.893415815777015, 5.180175097647749e-18], [-8.18839780684603e-34, 5.180175097647941e-18, 9.893415815777015]]) forces = [[ 4.68352195e-10 4.68352214e-10 4.68352188e-10] [-4.68352202e-10 -4.68352199e-10 4.68352182e-10] [-4.68352193e-10 4.68352213e-10 -4.68352192e-10] [ 4.68352198e-10 -4.68352216e-10 -4.68352195e-10] [ 4.68352204e-10 4.68352180e-10 4.68352200e-10] [-4.68352201e-10 -4.68352181e-10 4.68352217e-10] [-4.68352200e-10 4.68352193e-10 -4.68352211e-10] [ 4.68352201e-10 -4.68352192e-10 -4.68352202e-10] [-2.82967475e-09 1.08940639e-19 3.54755414e-19] [ 2.82967475e-09 -1.78774382e-19 -1.78774382e-19] [ 1.07264629e-18 -2.82967477e-09 1.78774381e-19] [-1.95534480e-20 2.82967476e-09 -4.86042850e-19] [ 1.11733989e-19 4.38555904e-19 -2.82967473e-09] [-1.78774382e-19 -1.78774381e-19 2.82967474e-09] [-2.82967474e-09 1.87226331e-37 3.57548764e-19] [ 2.82967474e-09 -1.78774382e-19 -1.78774382e-19] [ 9.83259101e-19 -2.82967475e-09 -8.93871925e-20] [ 1.00141698e-41 2.82967474e-09 -3.57548763e-19] [ 7.15097528e-19 3.57548763e-19 -2.82967476e-09] [-2.68161573e-19 -8.93871895e-20 2.82967477e-09] [-2.16348741e-10 -2.16348743e-10 -2.16348745e-10] [ 2.16348744e-10 2.16348739e-10 -2.16348736e-10] [ 2.16348742e-10 -2.16348748e-10 2.16348741e-10] [-2.16348740e-10 2.16348740e-10 2.16348741e-10] [-2.16348742e-10 -2.16348740e-10 -2.16348740e-10] [ 2.16348740e-10 2.16348746e-10 -2.16348736e-10] [ 2.16348743e-10 -2.16348740e-10 2.16348740e-10] [-2.16348742e-10 2.16348743e-10 2.16348744e-10] [-3.31972579e-11 -3.31972582e-11 -1.16054243e-11] [ 3.31972650e-11 3.31972693e-11 -1.16053893e-11] [ 3.31972668e-11 -3.31972597e-11 1.16054193e-11] [-3.31972786e-11 3.31972700e-11 1.16053850e-11] [-1.16054050e-11 -3.31972672e-11 -3.31972808e-11] [-1.16054243e-11 3.31972521e-11 3.31972782e-11] [ 1.16053779e-11 3.31972765e-11 -3.31972554e-11] [ 1.16054265e-11 -3.31972786e-11 3.31972822e-11] [-3.31972772e-11 -1.16054179e-11 -3.31972622e-11] [ 3.31972765e-11 -1.16054208e-11 3.31972740e-11] [-3.31973022e-11 1.16054057e-11 3.31972636e-11] [ 3.31972682e-11 1.16053986e-11 -3.31972672e-11] [-3.31972572e-11 -3.31972715e-11 -1.16053957e-11] [ 3.31972686e-11 3.31972729e-11 -1.16054236e-11] [ 3.31972638e-11 -3.31972750e-11 1.16053943e-11] [-3.31972779e-11 3.31972750e-11 1.16054200e-11] [-1.16054000e-11 -3.31972736e-11 -3.31972800e-11] [-1.16054436e-11 3.31972679e-11 3.31972564e-11] [ 1.16054537e-11 3.31972650e-11 -3.31972679e-11] [ 1.16053864e-11 -3.31972538e-11 3.31972863e-11] [-3.31972707e-11 -1.16054408e-11 -3.31972514e-11] [ 3.31972824e-11 -1.16053743e-11 3.31972654e-11] [-3.31972865e-11 1.16053771e-11 3.31972836e-11] [ 3.31972700e-11 1.16053950e-11 -3.31972743e-11]] stress = [ 4.09516866e-11 4.09516866e-11 4.09516866e-11 -7.54207356e-29 1.56903557e-60 -2.55458051e-60] energy per atom = -1.1760302685335153 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0