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 09:47:23 -8.370964 0.481678 BFGS: 1 09:47:23 -8.374623 0.479155 BFGS: 2 09:47:23 -8.400561 0.460596 BFGS: 3 09:47:23 -8.425354 0.441809 BFGS: 4 09:47:23 -8.448992 0.423054 BFGS: 5 09:47:23 -8.471478 0.404580 BFGS: 6 09:47:23 -8.492832 0.386610 BFGS: 7 09:47:23 -8.513083 0.369324 BFGS: 8 09:47:23 -8.532268 0.352843 BFGS: 9 09:47:23 -8.550432 0.337213 BFGS: 10 09:47:23 -8.567619 0.322452 BFGS: 11 09:47:23 -8.583878 0.308562 BFGS: 12 09:47:23 -8.599255 0.295495 BFGS: 13 09:47:23 -8.613793 0.283158 BFGS: 14 09:47:23 -8.627534 0.271406 BFGS: 15 09:47:23 -8.640507 0.260033 BFGS: 16 09:47:23 -8.652731 0.248772 BFGS: 17 09:47:23 -8.664214 0.237360 BFGS: 18 09:47:23 -8.674951 0.225610 BFGS: 19 09:47:23 -8.684931 0.213357 BFGS: 20 09:47:23 -8.694136 0.200470 BFGS: 21 09:47:23 -8.702544 0.186851 BFGS: 22 09:47:23 -8.710131 0.172448 BFGS: 23 09:47:23 -8.716878 0.157255 BFGS: 24 09:47:23 -8.722767 0.141315 BFGS: 25 09:47:23 -8.727794 0.143925 BFGS: 26 09:47:23 -8.731972 0.155217 BFGS: 27 09:47:23 -8.735338 0.166222 BFGS: 28 09:47:23 -8.737972 0.176835 BFGS: 29 09:47:23 -8.740016 0.186899 BFGS: 30 09:47:23 -8.741725 0.196158 BFGS: 31 09:47:23 -8.743501 0.204224 BFGS: 32 09:47:23 -8.745794 0.210676 BFGS: 33 09:47:23 -8.748903 0.215234 BFGS: 34 09:47:23 -8.752959 0.217710 BFGS: 35 09:47:23 -8.758002 0.217912 BFGS: 36 09:47:23 -8.764027 0.215615 BFGS: 37 09:47:23 -8.771010 0.210548 BFGS: 38 09:47:23 -8.778914 0.202388 BFGS: 39 09:47:23 -8.787696 0.190725 BFGS: 40 09:47:23 -8.797131 0.175254 BFGS: 41 09:47:23 -8.805737 0.158293 BFGS: 42 09:47:23 -8.813532 0.140220 BFGS: 43 09:47:23 -8.820517 0.121246 BFGS: 44 09:47:23 -8.826673 0.101426 BFGS: 45 09:47:23 -8.831958 0.080819 BFGS: 46 09:47:23 -8.836297 0.059469 BFGS: 47 09:47:23 -8.839558 0.037294 BFGS: 48 09:47:23 -8.841458 0.018533 BFGS: 49 09:47:23 -8.841795 0.019978 BFGS: 50 09:47:23 -8.842001 0.018745 BFGS: 51 09:47:23 -8.842103 0.015722 BFGS: 52 09:47:23 -8.842185 0.014484 BFGS: 53 09:47:23 -8.842343 0.016046 BFGS: 54 09:47:23 -8.842631 0.018066 BFGS: 55 09:47:23 -8.842993 0.016127 BFGS: 56 09:47:23 -8.843211 0.010343 BFGS: 57 09:47:23 -8.843265 0.009478 BFGS: 58 09:47:23 -8.843275 0.010579 BFGS: 59 09:47:23 -8.843282 0.011032 BFGS: 60 09:47:23 -8.843303 0.011546 BFGS: 61 09:47:23 -8.843346 0.011427 BFGS: 62 09:47:23 -8.843425 0.009529 BFGS: 63 09:47:23 -8.843510 0.005413 BFGS: 64 09:47:23 -8.843552 0.001679 BFGS: 65 09:47:23 -8.843560 0.000583 BFGS: 66 09:47:23 -8.843560 0.000575 BFGS: 67 09:47:23 -8.843560 0.000621 BFGS: 68 09:47:23 -8.843560 0.000684 BFGS: 69 09:47:23 -8.843560 0.000778 BFGS: 70 09:47:23 -8.843561 0.000902 BFGS: 71 09:47:23 -8.843562 0.001018 BFGS: 72 09:47:23 -8.843563 0.000999 BFGS: 73 09:47:23 -8.843565 0.000686 BFGS: 74 09:47:23 -8.843566 0.000235 BFGS: 75 09:47:24 -8.843567 0.000099 BFGS: 76 09:47:24 -8.843567 0.000081 BFGS: 77 09:47:24 -8.843567 0.000082 BFGS: 78 09:47:24 -8.843567 0.000083 BFGS: 79 09:47:24 -8.843567 0.000080 BFGS: 80 09:47:24 -8.843567 0.000071 BFGS: 81 09:47:24 -8.843567 0.000049 BFGS: 82 09:47:24 -8.843567 0.000018 BFGS: 83 09:47:24 -8.843567 0.000008 BFGS: 84 09:47:24 -8.843567 0.000002 BFGS: 85 09:47:24 -8.843567 0.000000 BFGS: 86 09:47:24 -8.843567 0.000000 BFGS: 87 09:47:24 -8.843567 0.000000 BFGS: 88 09:47:24 -8.843567 0.000000 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0.000000 BFGS: 562 09:47:32 -8.843567 0.000000 BFGS: 563 09:47:32 -8.843567 0.000000 BFGS: 564 09:47:32 -8.843567 0.000000 BFGS: 565 09:47:32 -8.843567 0.000000 BFGS: 566 09:47:32 -8.843567 0.000000 BFGS: 567 09:47:32 -8.843567 0.000000 BFGS: 568 09:47:32 -8.843567 0.000000 BFGS: 569 09:47:32 -8.843567 0.000000 BFGS: 570 09:47:32 -8.843567 0.000000 BFGS: 571 09:47:32 -8.843567 0.000000 BFGS: 572 09:47:32 -8.843567 0.000000 BFGS: 573 09:47:32 -8.843567 0.000000 BFGS: 574 09:47:32 -8.843567 0.000000 BFGS: 575 09:47:32 -8.843567 0.000000 BFGS: 576 09:47:32 -8.843567 0.000000 BFGS: 577 09:47:32 -8.843567 0.000000 BFGS: 578 09:47:32 -8.843567 0.000000 BFGS: 579 09:47:32 -8.843567 0.000000 BFGS: 580 09:47:32 -8.843567 0.000000 BFGS: 581 09:47:32 -8.843567 0.000000 BFGS: 582 09:47:32 -8.843567 0.000000 BFGS: 583 09:47:32 -8.843567 0.000000 BFGS: 584 09:47:32 -8.843567 0.000000 BFGS: 585 09:47:32 -8.843567 0.000000 BFGS: 586 09:47:32 -8.843567 0.000000 BFGS: 587 09:47:32 -8.843567 0.000000 BFGS: 588 09:47:32 -8.843567 0.000000 BFGS: 589 09:47:32 -8.843567 0.000000 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.