element(s): ['Na'] AFLOW prototype label: A_oP8_62_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0209', '0.70389836', '1.0667293', '0.90164155', '0.37575238', '0.90703605', '0.87397309'] model name: EAM_Dynamo_Mendelev_2015_Na__MO_094065024556_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0.90164155 0.25 0.37575238] [0.90703605 0.25 0.87397309]] spacegroup = 62 cell = [[7.0209, 0, 0], [0, 4.942, 0], [0, 0, 7.4894]] ========================================= Step Time Energy fmax BFGS: 0 17:05:29 -8.370964 0.4817 BFGS: 1 17:05:29 -8.374623 0.4792 BFGS: 2 17:05:30 -8.400561 0.4606 BFGS: 3 17:05:30 -8.425354 0.4418 BFGS: 4 17:05:30 -8.448992 0.4231 BFGS: 5 17:05:30 -8.471478 0.4046 BFGS: 6 17:05:30 -8.492832 0.3866 BFGS: 7 17:05:30 -8.513083 0.3693 BFGS: 8 17:05:30 -8.532268 0.3528 BFGS: 9 17:05:30 -8.550432 0.3372 BFGS: 10 17:05:30 -8.567619 0.3225 BFGS: 11 17:05:30 -8.583878 0.3086 BFGS: 12 17:05:30 -8.599255 0.2955 BFGS: 13 17:05:30 -8.613793 0.2832 BFGS: 14 17:05:30 -8.627534 0.2714 BFGS: 15 17:05:30 -8.640507 0.2600 BFGS: 16 17:05:30 -8.652731 0.2488 BFGS: 17 17:05:30 -8.664214 0.2374 BFGS: 18 17:05:30 -8.674951 0.2256 BFGS: 19 17:05:30 -8.684931 0.2134 BFGS: 20 17:05:30 -8.694136 0.2005 BFGS: 21 17:05:30 -8.702544 0.1869 BFGS: 22 17:05:30 -8.710131 0.1724 BFGS: 23 17:05:30 -8.716878 0.1573 BFGS: 24 17:05:30 -8.722767 0.1413 BFGS: 25 17:05:30 -8.727794 0.1439 BFGS: 26 17:05:30 -8.731972 0.1552 BFGS: 27 17:05:30 -8.735338 0.1662 BFGS: 28 17:05:30 -8.737972 0.1768 BFGS: 29 17:05:30 -8.740016 0.1869 BFGS: 30 17:05:30 -8.741725 0.1962 BFGS: 31 17:05:30 -8.743501 0.2042 BFGS: 32 17:05:30 -8.745794 0.2107 BFGS: 33 17:05:30 -8.748903 0.2152 BFGS: 34 17:05:30 -8.752959 0.2177 BFGS: 35 17:05:30 -8.758002 0.2179 BFGS: 36 17:05:30 -8.764027 0.2156 BFGS: 37 17:05:30 -8.771010 0.2105 BFGS: 38 17:05:30 -8.778914 0.2024 BFGS: 39 17:05:30 -8.787696 0.1907 BFGS: 40 17:05:30 -8.797131 0.1753 BFGS: 41 17:05:30 -8.805737 0.1583 BFGS: 42 17:05:30 -8.813532 0.1402 BFGS: 43 17:05:30 -8.820517 0.1212 BFGS: 44 17:05:30 -8.826673 0.1014 BFGS: 45 17:05:30 -8.831958 0.0808 BFGS: 46 17:05:30 -8.836297 0.0595 BFGS: 47 17:05:30 -8.839558 0.0373 BFGS: 48 17:05:30 -8.841458 0.0185 BFGS: 49 17:05:30 -8.841795 0.0200 BFGS: 50 17:05:30 -8.842001 0.0187 BFGS: 51 17:05:30 -8.842103 0.0157 BFGS: 52 17:05:30 -8.842185 0.0145 BFGS: 53 17:05:30 -8.842343 0.0160 BFGS: 54 17:05:30 -8.842631 0.0181 BFGS: 55 17:05:30 -8.842993 0.0161 BFGS: 56 17:05:30 -8.843211 0.0103 BFGS: 57 17:05:30 -8.843265 0.0095 BFGS: 58 17:05:30 -8.843275 0.0106 BFGS: 59 17:05:30 -8.843282 0.0110 BFGS: 60 17:05:30 -8.843303 0.0115 BFGS: 61 17:05:30 -8.843346 0.0114 BFGS: 62 17:05:30 -8.843425 0.0095 BFGS: 63 17:05:30 -8.843510 0.0054 BFGS: 64 17:05:30 -8.843552 0.0017 BFGS: 65 17:05:30 -8.843560 0.0006 BFGS: 66 17:05:30 -8.843560 0.0006 BFGS: 67 17:05:30 -8.843560 0.0006 BFGS: 68 17:05:30 -8.843560 0.0007 BFGS: 69 17:05:30 -8.843560 0.0008 BFGS: 70 17:05:30 -8.843561 0.0009 BFGS: 71 17:05:30 -8.843562 0.0010 BFGS: 72 17:05:30 -8.843563 0.0010 BFGS: 73 17:05:30 -8.843565 0.0007 BFGS: 74 17:05:30 -8.843566 0.0002 BFGS: 75 17:05:30 -8.843567 0.0001 BFGS: 76 17:05:30 -8.843567 0.0001 BFGS: 77 17:05:30 -8.843567 0.0001 BFGS: 78 17:05:30 -8.843567 0.0001 BFGS: 79 17:05:30 -8.843567 0.0001 BFGS: 80 17:05:30 -8.843567 0.0001 BFGS: 81 17:05:30 -8.843567 0.0000 BFGS: 82 17:05:30 -8.843567 0.0000 BFGS: 83 17:05:30 -8.843567 0.0000 BFGS: 84 17:05:30 -8.843567 0.0000 BFGS: 85 17:05:30 -8.843567 0.0000 BFGS: 86 17:05:30 -8.843567 0.0000 BFGS: 87 17:05:30 -8.843567 0.0000 BFGS: 88 17:05:30 -8.843567 0.0000 BFGS: 89 17:05:30 -8.843567 0.0000 BFGS: 90 17:05:30 -8.843567 0.0000 BFGS: 91 17:05:30 -8.843567 0.0000 BFGS: 92 17:05:30 -8.843567 0.0000 BFGS: 93 17:05:30 -8.843567 0.0000 BFGS: 94 17:05:30 -8.843567 0.0000 BFGS: 95 17:05:30 -8.843567 0.0000 BFGS: 96 17:05:30 -8.843567 0.0000 BFGS: 97 17:05:30 -8.843567 0.0000 BFGS: 98 17:05:30 -8.843567 0.0000 BFGS: 99 17:05:30 -8.843567 0.0000 BFGS: 100 17:05:30 -8.843567 0.0000 BFGS: 101 17:05:30 -8.843567 0.0000 BFGS: 102 17:05:30 -8.843567 0.0000 BFGS: 103 17:05:30 -8.843567 0.0000 BFGS: 104 17:05:30 -8.843567 0.0000 BFGS: 105 17:05:30 -8.843567 0.0000 BFGS: 106 17:05:30 -8.843567 0.0000 BFGS: 107 17:05:30 -8.843567 0.0000 BFGS: 108 17:05:30 -8.843567 0.0000 BFGS: 109 17:05:30 -8.843567 0.0000 BFGS: 110 17:05:30 -8.843567 0.0000 BFGS: 111 17:05:30 -8.843567 0.0000 BFGS: 112 17:05:30 -8.843567 0.0000 BFGS: 113 17:05:30 -8.843567 0.0000 BFGS: 114 17:05:30 -8.843567 0.0000 BFGS: 115 17:05:30 -8.843567 0.0000 BFGS: 116 17:05:30 -8.843567 0.0000 BFGS: 117 17:05:30 -8.843567 0.0000 BFGS: 118 17:05:30 -8.843567 0.0000 BFGS: 119 17:05:30 -8.843567 0.0000 BFGS: 120 17:05:30 -8.843567 0.0000 BFGS: 121 17:05:30 -8.843567 0.0000 BFGS: 122 17:05:30 -8.843567 0.0000 BFGS: 123 17:05:30 -8.843567 0.0000 BFGS: 124 17:05:30 -8.843567 0.0000 BFGS: 125 17:05:30 -8.843567 0.0000 BFGS: 126 17:05:30 -8.843567 0.0000 BFGS: 127 17:05:30 -8.843567 0.0000 BFGS: 128 17:05:30 -8.843567 0.0000 BFGS: 129 17:05:30 -8.843567 0.0000 BFGS: 130 17:05:30 -8.843567 0.0000 BFGS: 131 17:05:30 -8.843567 0.0000 BFGS: 132 17:05:30 -8.843567 0.0000 BFGS: 133 17:05:30 -8.843567 0.0000 BFGS: 134 17:05:30 -8.843567 0.0000 BFGS: 135 17:05:30 -8.843567 0.0000 BFGS: 136 17:05:30 -8.843567 0.0000 BFGS: 137 17:05:30 -8.843567 0.0000 BFGS: 138 17:05:30 -8.843567 0.0000 BFGS: 139 17:05:30 -8.843567 0.0000 BFGS: 140 17:05:30 -8.843567 0.0000 BFGS: 141 17:05:30 -8.843567 0.0000 BFGS: 142 17:05:30 -8.843567 0.0000 BFGS: 143 17:05:30 -8.843567 0.0000 BFGS: 144 17:05:30 -8.843567 0.0000 BFGS: 145 17:05:30 -8.843567 0.0000 BFGS: 146 17:05:30 -8.843567 0.0000 BFGS: 147 17:05:30 -8.843567 0.0000 BFGS: 148 17:05:30 -8.843567 0.0000 BFGS: 149 17:05:30 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BFGS: 538 17:05:32 -8.843567 0.0000 BFGS: 539 17:05:32 -8.843567 0.0000 BFGS: 540 17:05:32 -8.843567 0.0000 BFGS: 541 17:05:32 -8.843567 0.0000 BFGS: 542 17:05:32 -8.843567 0.0000 BFGS: 543 17:05:32 -8.843567 0.0000 BFGS: 544 17:05:32 -8.843567 0.0000 BFGS: 545 17:05:32 -8.843567 0.0000 BFGS: 546 17:05:32 -8.843567 0.0000 BFGS: 547 17:05:32 -8.843567 0.0000 BFGS: 548 17:05:32 -8.843567 0.0000 BFGS: 549 17:05:32 -8.843567 0.0000 BFGS: 550 17:05:32 -8.843567 0.0000 BFGS: 551 17:05:32 -8.843567 0.0000 BFGS: 552 17:05:32 -8.843567 0.0000 BFGS: 553 17:05:32 -8.843567 0.0000 BFGS: 554 17:05:32 -8.843567 0.0000 BFGS: 555 17:05:32 -8.843567 0.0000 BFGS: 556 17:05:32 -8.843567 0.0000 BFGS: 557 17:05:32 -8.843567 0.0000 BFGS: 558 17:05:32 -8.843567 0.0000 BFGS: 559 17:05:32 -8.843567 0.0000 BFGS: 560 17:05:32 -8.843567 0.0000 BFGS: 561 17:05:32 -8.843567 0.0000 BFGS: 562 17:05:32 -8.843567 0.0000 BFGS: 563 17:05:32 -8.843567 0.0000 BFGS: 564 17:05:32 -8.843567 0.0000 BFGS: 565 17:05:32 -8.843567 0.0000 BFGS: 566 17:05:32 -8.843567 0.0000 BFGS: 567 17:05:32 -8.843567 0.0000 BFGS: 568 17:05:32 -8.843567 0.0000 BFGS: 569 17:05:32 -8.843567 0.0000 BFGS: 570 17:05:32 -8.843567 0.0000 BFGS: 571 17:05:32 -8.843567 0.0000 BFGS: 572 17:05:32 -8.843567 0.0000 BFGS: 573 17:05:32 -8.843567 0.0000 BFGS: 574 17:05:32 -8.843567 0.0000 BFGS: 575 17:05:32 -8.843567 0.0000 BFGS: 576 17:05:32 -8.843567 0.0000 BFGS: 577 17:05:32 -8.843567 0.0000 BFGS: 578 17:05:32 -8.843567 0.0000 BFGS: 579 17:05:32 -8.843567 0.0000 BFGS: 580 17:05:32 -8.843567 0.0000 BFGS: 581 17:05:32 -8.843567 0.0000 BFGS: 582 17:05:32 -8.843567 0.0000 BFGS: 583 17:05:32 -8.843567 0.0000 BFGS: 584 17:05:32 -8.843567 0.0000 BFGS: 585 17:05:32 -8.843567 0.0000 BFGS: 586 17:05:32 -8.843567 0.0000 BFGS: 587 17:05:32 -8.843567 0.0000 BFGS: 588 17:05:32 -8.843567 0.0000 BFGS: 589 17:05:32 -8.843567 0.0000 Minimization converged after 589 steps. Maximum force component: 1.0187630374304559e-08 eV/Angstrom Maximum stress component: 1.9763949039820943e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[0.89830986 0.25 0.375 ] [0.60169014 0.75 0.875 ] [0.10169014 0.75 0.625 ] [0.39830986 0.25 0.125 ] [0.89830986 0.25 0.875 ] [0.60169014 0.75 0.375 ] [0.10169014 0.75 0.125 ] [0.39830986 0.25 0.625 ]] cellpar = Cell([[6.732359085063293, 3.894053568212331e-37, 0.0], [-3.6379035827759146e-36, 6.152890270252399, 0.0], [0.0, 0.0, 7.3124644294562176]]) forces = [[ 6.36075573e-10 -1.51680456e-31 -1.01876304e-08] [-6.36075573e-10 -3.03360912e-31 -1.01876304e-08] [-6.36075573e-10 1.51680456e-31 1.01876304e-08] [ 6.36075573e-10 -3.03360912e-31 1.01876304e-08] [-1.08982171e-09 1.51680456e-31 -9.92424061e-09] [ 1.08982171e-09 -1.51680456e-31 -9.92424061e-09] [ 1.08982171e-09 -1.51680456e-31 9.92424061e-09] [-1.08982171e-09 1.51680456e-31 9.92424061e-09]] stress = [ 3.94808256e-12 5.77869295e-13 -1.97639490e-11 0.00000000e+00 0.00000000e+00 2.04892720e-48] energy per atom = -1.1054458368382594 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP8_62_2c, while relaxed is A_oC4_63_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.