element(s): ['Cr'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.487', '0.54017355', '0.40330575', '0.47422541', '0.13511037', '0.75753757', '0.046196819', '0.19868096', '0.25283166'] model name: EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Cr', 'Cr'] representative atom coordinates = [[0.40330575 0.40330575 0. ] [0.47422541 0.13511037 0. ] [0.75753757 0.04619682 0. ] [0.19868096 0.19868096 0.25283166]] spacegroup = 136 cell = [[10.487, 0, 0], [0, 10.487, 0], [0, 0, 5.6648]] ========================================= Step Time Energy fmax BFGS: 0 16:51:00 -72.138269 3.383145 BFGS: 1 16:51:00 -72.688895 3.412215 BFGS: 2 16:51:00 -73.267952 3.448613 BFGS: 3 16:51:00 -73.859953 3.489867 BFGS: 4 16:51:00 -74.467246 3.532744 BFGS: 5 16:51:00 -75.090050 3.572075 BFGS: 6 16:51:00 -75.725333 3.601279 BFGS: 7 16:51:00 -76.366490 3.616566 BFGS: 8 16:51:00 -77.002776 3.642418 BFGS: 9 16:51:00 -77.623710 3.660643 BFGS: 10 16:51:00 -78.225308 3.672810 BFGS: 11 16:51:00 -78.807555 3.680092 BFGS: 12 16:51:00 -79.372722 3.682943 BFGS: 13 16:51:00 -79.923890 3.681312 BFGS: 14 16:51:00 -80.464104 3.675039 BFGS: 15 16:51:00 -80.996010 3.664038 BFGS: 16 16:51:00 -81.521804 3.648443 BFGS: 17 16:51:00 -82.043305 3.628637 BFGS: 18 16:51:00 -82.562072 3.605240 BFGS: 19 16:51:00 -83.079484 3.578986 BFGS: 20 16:51:00 -83.596742 3.550610 BFGS: 21 16:51:00 -84.114738 3.520685 BFGS: 22 16:51:00 -84.633827 3.489450 BFGS: 23 16:51:00 -85.153637 3.456883 BFGS: 24 16:51:00 -85.672951 3.422888 BFGS: 25 16:51:00 -86.189778 3.387593 BFGS: 26 16:51:00 -86.701910 3.351537 BFGS: 27 16:51:00 -87.207772 3.315659 BFGS: 28 16:51:00 -87.706891 3.280950 BFGS: 29 16:51:00 -88.199683 3.248058 BFGS: 30 16:51:00 -88.686899 3.217275 BFGS: 31 16:51:00 -89.169192 3.188474 BFGS: 32 16:51:00 -89.646936 3.161546 BFGS: 33 16:51:00 -90.120251 3.136254 BFGS: 34 16:51:00 -90.589105 3.112455 BFGS: 35 16:51:00 -91.053432 3.090082 BFGS: 36 16:51:00 -91.513214 3.069130 BFGS: 37 16:51:01 -91.968534 3.049596 BFGS: 38 16:51:01 -92.419546 3.031468 BFGS: 39 16:51:01 -92.866469 3.014650 BFGS: 40 16:51:01 -93.309535 2.998957 BFGS: 41 16:51:01 -93.748951 2.984108 BFGS: 42 16:51:01 -94.184874 2.969728 BFGS: 43 16:51:01 -94.617388 2.955317 BFGS: 44 16:51:01 -95.046484 2.940313 BFGS: 45 16:51:01 -95.472048 2.924093 BFGS: 46 16:51:01 -95.893851 2.906002 BFGS: 47 16:51:01 -96.311552 2.885399 BFGS: 48 16:51:01 -96.724714 2.861703 BFGS: 49 16:51:01 -97.132843 2.834443 BFGS: 50 16:51:01 -97.535440 2.803344 BFGS: 51 16:51:01 -97.932064 2.768297 BFGS: 52 16:51:01 -98.322391 2.729386 BFGS: 53 16:51:01 -98.706260 2.686926 BFGS: 54 16:51:01 -99.083668 2.641339 BFGS: 55 16:51:01 -99.454757 2.593152 BFGS: 56 16:51:01 -99.819757 2.542991 BFGS: 57 16:51:01 -100.178918 2.491239 BFGS: 58 16:51:01 -100.532454 2.438541 BFGS: 59 16:51:01 -100.880471 2.385291 BFGS: 60 16:51:01 -101.222940 2.331827 BFGS: 61 16:51:01 -101.559683 2.278381 BFGS: 62 16:51:01 -101.890395 2.225153 BFGS: 63 16:51:01 -102.214680 2.172206 BFGS: 64 16:51:01 -102.532110 2.119557 BFGS: 65 16:51:01 -102.842282 2.067159 BFGS: 66 16:51:01 -103.144861 2.014751 BFGS: 67 16:51:01 -103.439619 1.962185 BFGS: 68 16:51:01 -103.726440 1.909182 BFGS: 69 16:51:01 -104.005313 1.855425 BFGS: 70 16:51:01 -104.276313 1.800654 BFGS: 71 16:51:01 -104.539572 1.744617 BFGS: 72 16:51:01 -104.795250 1.687157 BFGS: 73 16:51:02 -105.043524 1.628191 BFGS: 74 16:51:02 -105.284578 1.567727 BFGS: 75 16:51:02 -105.518599 1.505820 BFGS: 76 16:51:02 -105.745786 1.442593 BFGS: 77 16:51:02 -105.966351 1.378160 BFGS: 78 16:51:02 -106.180520 1.312628 BFGS: 79 16:51:02 -106.388523 1.246035 BFGS: 80 16:51:02 -106.590595 1.178455 BFGS: 81 16:51:02 -106.786959 1.109811 BFGS: 82 16:51:02 -106.977830 1.040045 BFGS: 83 16:51:02 -107.163405 0.969007 BFGS: 84 16:51:02 -107.343857 0.896554 BFGS: 85 16:51:02 -107.519320 0.822465 BFGS: 86 16:51:02 -107.689844 0.746447 BFGS: 87 16:51:02 -107.855328 0.674934 BFGS: 88 16:51:02 -108.015398 0.638490 BFGS: 89 16:51:02 -108.167407 0.598517 BFGS: 90 16:51:02 -108.309812 0.552642 BFGS: 91 16:51:02 -108.440671 0.498076 BFGS: 92 16:51:02 -108.557247 0.432020 BFGS: 93 16:51:02 -108.656087 0.352382 BFGS: 94 16:51:02 -108.733366 0.275997 BFGS: 95 16:51:02 -108.785461 0.193395 BFGS: 96 16:51:02 -108.809953 0.186617 BFGS: 97 16:51:02 -108.814283 0.207217 BFGS: 98 16:51:02 -108.821808 0.211792 BFGS: 99 16:51:02 -108.830114 0.179190 BFGS: 100 16:51:02 -108.834731 0.128223 BFGS: 101 16:51:03 -108.836812 0.091238 BFGS: 102 16:51:03 -108.838498 0.093767 BFGS: 103 16:51:03 -108.840907 0.093647 BFGS: 104 16:51:03 -108.843076 0.065152 BFGS: 105 16:51:03 -108.844358 0.050425 BFGS: 106 16:51:03 -108.845108 0.053114 BFGS: 107 16:51:03 -108.845878 0.052655 BFGS: 108 16:51:03 -108.846730 0.046896 BFGS: 109 16:51:03 -108.847421 0.041887 BFGS: 110 16:51:03 -108.847840 0.029896 BFGS: 111 16:51:03 -108.848128 0.028326 BFGS: 112 16:51:03 -108.848370 0.026508 BFGS: 113 16:51:03 -108.848529 0.019149 BFGS: 114 16:51:03 -108.848603 0.013263 BFGS: 115 16:51:03 -108.848640 0.008389 BFGS: 116 16:51:03 -108.848664 0.008086 BFGS: 117 16:51:03 -108.848680 0.007511 BFGS: 118 16:51:03 -108.848693 0.007538 BFGS: 119 16:51:04 -108.848706 0.007860 BFGS: 120 16:51:04 -108.848723 0.009781 BFGS: 121 16:51:04 -108.848743 0.011101 BFGS: 122 16:51:04 -108.848764 0.009555 BFGS: 123 16:51:04 -108.848786 0.007020 BFGS: 124 16:51:04 -108.848806 0.005366 BFGS: 125 16:51:04 -108.848817 0.002887 BFGS: 126 16:51:04 -108.848821 0.002315 BFGS: 127 16:51:04 -108.848822 0.002396 BFGS: 128 16:51:04 -108.848824 0.002379 BFGS: 129 16:51:04 -108.848826 0.002113 BFGS: 130 16:51:04 -108.848830 0.002031 BFGS: 131 16:51:04 -108.848832 0.001462 BFGS: 132 16:51:04 -108.848833 0.000441 BFGS: 133 16:51:04 -108.848833 0.000042 BFGS: 134 16:51:04 -108.848833 0.000004 BFGS: 135 16:51:04 -108.848833 0.000000 BFGS: 136 16:51:04 -108.848833 0.000000 BFGS: 137 16:51:04 -108.848833 0.000000 Minimization converged after 137 steps. Maximum force component: 7.76376246925943e-09 eV/Angstrom Maximum stress component: 1.7278621808810686e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[4.04307828e-01 4.04307828e-01 3.65130087e-32] [5.95692172e-01 5.95692172e-01 1.30403603e-32] [9.56921717e-02 9.04307828e-01 5.00000000e-01] [9.04307828e-01 9.56921717e-02 5.00000000e-01] [4.74796908e-01 1.34918590e-01 1.17363242e-32] [5.25203092e-01 8.65081410e-01 0.00000000e+00] [3.65081410e-01 9.74796908e-01 5.00000000e-01] [6.34918590e-01 2.52030920e-02 5.00000000e-01] [2.52030920e-02 6.34918590e-01 5.00000000e-01] [9.74796908e-01 3.65081410e-01 5.00000000e-01] [1.34918590e-01 4.74796908e-01 3.12968646e-32] [8.65081410e-01 5.25203092e-01 1.04322882e-32] [7.57411635e-01 4.79616116e-02 1.12473107e-32] [2.42588365e-01 9.52038388e-01 3.12968646e-32] [4.52038388e-01 2.57411635e-01 5.00000000e-01] [5.47961612e-01 7.42588365e-01 5.00000000e-01] [7.42588365e-01 5.47961612e-01 5.00000000e-01] [2.57411635e-01 4.52038388e-01 5.00000000e-01] [4.79616116e-02 7.57411635e-01 5.21614410e-33] [9.52038388e-01 2.42588365e-01 0.00000000e+00] [1.94332365e-01 1.94332365e-01 2.53545999e-01] [8.05667635e-01 8.05667635e-01 2.53545999e-01] [3.05667635e-01 6.94332365e-01 7.53545999e-01] [6.94332365e-01 3.05667635e-01 7.53545999e-01] [3.05667635e-01 6.94332365e-01 2.46454001e-01] [6.94332365e-01 3.05667635e-01 2.46454001e-01] [1.94332365e-01 1.94332365e-01 7.46454001e-01] [8.05667635e-01 8.05667635e-01 7.46454001e-01]] cellpar = Cell([[8.745061529265897, -1.4112944254216855e-36, -4.2745167878322825e-31], [1.006922871745214e-35, 8.745061529265879, 1.378889391008349e-16], [-1.182139121685833e-32, 7.429676403164717e-17, 4.726077884009374]]) forces = [[ 5.45513401e-09 5.45513401e-09 8.60145625e-26] [-5.45513401e-09 -5.45513401e-09 -8.60145625e-26] [-5.45513401e-09 5.45513401e-09 8.60145334e-26] [ 5.45513401e-09 -5.45513401e-09 -8.60145334e-26] [ 4.65264246e-09 -1.62402169e-10 -2.56069814e-27] [-4.65264246e-09 1.62402169e-10 2.56069814e-27] [ 1.62402169e-10 4.65264246e-09 7.33611686e-26] [-1.62402169e-10 -4.65264246e-09 -7.33609356e-26] [-4.65264246e-09 -1.62402169e-10 -2.56069814e-27] [ 4.65264246e-09 1.62402169e-10 2.56069814e-27] [-1.62402169e-10 4.65264246e-09 7.33609356e-26] [ 1.62402169e-10 -4.65264246e-09 -7.33611686e-26] [ 5.31718633e-10 -2.89376250e-09 -4.56277912e-26] [-5.31718633e-10 2.89376250e-09 4.56276747e-26] [ 2.89376250e-09 5.31718633e-10 8.38409102e-27] [-2.89376250e-09 -5.31718633e-10 -8.38397451e-27] [-5.31718633e-10 -2.89376250e-09 -4.56277621e-26] [ 5.31718633e-10 2.89376250e-09 4.56277912e-26] [-2.89376250e-09 5.31718633e-10 8.38394538e-27] [ 2.89376250e-09 -5.31718633e-10 -8.38406189e-27] [-3.96366635e-09 -3.96366635e-09 -7.76376247e-09] [ 3.96366635e-09 3.96366635e-09 -7.76376247e-09] [ 3.96366635e-09 -3.96366635e-09 -7.76376247e-09] [-3.96366635e-09 3.96366635e-09 -7.76376247e-09] [ 3.96366635e-09 -3.96366635e-09 7.76376247e-09] [-3.96366635e-09 3.96366635e-09 7.76376247e-09] [-3.96366635e-09 -3.96366635e-09 7.76376247e-09] [ 3.96366635e-09 3.96366635e-09 7.76376247e-09]] stress = [1.72786218e-10 1.72786218e-10 6.25433147e-11 1.66340703e-26 4.47350550e-34 2.28250414e-50] energy per atom = -3.8874583271123866 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0