element(s): ['Mn'] AFLOW prototype label: A_cP20_213_cd Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2837', '0.060019627', '0.20228336'] model name: EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn'] representative atom coordinates = [[0.06001963 0.06001963 0.06001963] [0.125 0.20228336 0.45228336]] spacegroup = 213 cell = [[7.2837, 0, 0], [0, 7.2837, 0], [0, 0, 7.2837]] ========================================= Step Time Energy fmax BFGS: 0 17:31:13 -65.458436 15.811677 BFGS: 1 17:31:13 -67.903434 15.841812 BFGS: 2 17:31:13 -70.365824 15.861296 BFGS: 3 17:31:13 -72.871510 15.868139 BFGS: 4 17:31:13 -75.451424 15.859018 BFGS: 5 17:31:13 -77.811932 15.857139 BFGS: 6 17:31:13 -80.205351 15.843649 BFGS: 7 17:31:13 -82.617075 15.820731 BFGS: 8 17:31:13 -85.021270 15.790275 BFGS: 9 17:31:13 -87.414786 15.752669 BFGS: 10 17:31:13 -89.796545 15.708074 BFGS: 11 17:31:13 -92.165849 15.656654 BFGS: 12 17:31:13 -94.522176 15.598437 BFGS: 13 17:31:14 -96.865133 15.533414 BFGS: 14 17:31:14 -99.194423 15.461517 BFGS: 15 17:31:14 -101.509788 15.382596 BFGS: 16 17:31:14 -103.810987 15.296463 BFGS: 17 17:31:14 -106.097744 15.202864 BFGS: 18 17:31:14 -108.369724 15.101519 BFGS: 19 17:31:14 -110.626504 14.992109 BFGS: 20 17:31:14 -112.867531 14.874287 BFGS: 21 17:31:14 -115.092126 14.747722 BFGS: 22 17:31:14 -117.299454 14.612053 BFGS: 23 17:31:14 -119.488521 14.466945 BFGS: 24 17:31:14 -121.658167 14.312090 BFGS: 25 17:31:14 -123.807065 14.147224 BFGS: 26 17:31:14 -125.933741 13.972102 BFGS: 27 17:31:14 -128.036577 13.786573 BFGS: 28 17:31:14 -130.113833 13.590510 BFGS: 29 17:31:14 -132.163670 13.383889 BFGS: 30 17:31:14 -134.184183 13.166715 BFGS: 31 17:31:14 -136.173417 12.939090 BFGS: 32 17:31:14 -138.129409 12.701165 BFGS: 33 17:31:14 -140.050205 12.453166 BFGS: 34 17:31:14 -141.933894 12.195365 BFGS: 35 17:31:14 -143.778629 11.928089 BFGS: 36 17:31:14 -145.582647 11.651683 BFGS: 37 17:31:14 -147.344274 11.366535 BFGS: 38 17:31:14 -149.061945 11.073033 BFGS: 39 17:31:15 -150.734201 10.771565 BFGS: 40 17:31:15 -152.359682 10.462511 BFGS: 41 17:31:15 -153.937125 10.146241 BFGS: 42 17:31:15 -155.465348 9.823100 BFGS: 43 17:31:15 -156.943243 9.493404 BFGS: 44 17:31:15 -158.369754 9.157442 BFGS: 45 17:31:15 -159.743859 8.815464 BFGS: 46 17:31:15 -161.064553 8.467680 BFGS: 47 17:31:15 -162.330828 8.114272 BFGS: 48 17:31:15 -163.541653 7.755371 BFGS: 49 17:31:15 -164.695959 7.391104 BFGS: 50 17:31:15 -165.792632 7.021561 BFGS: 51 17:31:15 -166.830507 6.646840 BFGS: 52 17:31:15 -167.808384 6.267064 BFGS: 53 17:31:15 -168.725062 5.882419 BFGS: 54 17:31:15 -169.579403 5.493193 BFGS: 55 17:31:15 -170.370441 5.099856 BFGS: 56 17:31:15 -171.097557 4.703121 BFGS: 57 17:31:15 -171.760710 4.304043 BFGS: 58 17:31:15 -172.360751 3.904107 BFGS: 59 17:31:15 -172.899760 3.505275 BFGS: 60 17:31:15 -173.381332 3.109899 BFGS: 61 17:31:15 -173.810644 2.720589 BFGS: 62 17:31:15 -174.194146 2.339749 BFGS: 63 17:31:15 -174.538847 1.969178 BFGS: 64 17:31:15 -174.851469 1.609788 BFGS: 65 17:31:15 -175.137889 1.261651 BFGS: 66 17:31:15 -175.402986 1.244748 BFGS: 67 17:31:15 -175.650697 1.269780 BFGS: 68 17:31:15 -175.884078 1.275973 BFGS: 69 17:31:15 -176.105308 1.260441 BFGS: 70 17:31:15 -176.315588 1.219226 BFGS: 71 17:31:15 -176.514936 1.146353 BFGS: 72 17:31:15 -176.701988 1.031581 BFGS: 73 17:31:16 -176.874358 1.252570 BFGS: 74 17:31:16 -177.025467 1.520008 BFGS: 75 17:31:16 -177.147849 1.485167 BFGS: 76 17:31:16 -177.397872 1.067491 BFGS: 77 17:31:16 -177.514845 0.612463 BFGS: 78 17:31:16 -177.554670 0.195404 BFGS: 79 17:31:16 -177.557470 0.208059 BFGS: 80 17:31:16 -177.559473 0.227480 BFGS: 81 17:31:16 -177.559842 0.229997 BFGS: 82 17:31:16 -177.561750 0.240144 BFGS: 83 17:31:16 -177.564019 0.244704 BFGS: 84 17:31:16 -177.571900 0.245999 BFGS: 85 17:31:16 -177.586712 0.226614 BFGS: 86 17:31:16 -177.611372 0.158840 BFGS: 87 17:31:16 -177.633368 0.120074 BFGS: 88 17:31:16 -177.643341 0.038043 BFGS: 89 17:31:16 -177.644543 0.002544 BFGS: 90 17:31:16 -177.644556 0.000377 BFGS: 91 17:31:16 -177.644556 0.000067 BFGS: 92 17:31:16 -177.644556 0.000004 BFGS: 93 17:31:16 -177.644556 0.000000 BFGS: 94 17:31:16 -177.644556 0.000000 Minimization converged after 94 steps. Maximum force component: 8.462159812292518e-10 eV/Angstrom Maximum stress component: 8.950844439053861e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.06196166 0.06196166 0.06196166] [0.43803834 0.93803834 0.56196166] [0.93803834 0.56196166 0.43803834] [0.56196166 0.43803834 0.93803834] [0.81196166 0.31196166 0.18803834] [0.68803834 0.68803834 0.68803834] [0.31196166 0.18803834 0.81196166] [0.18803834 0.81196166 0.31196166] [0.125 0.2115945 0.4615945 ] [0.375 0.7884055 0.9615945 ] [0.875 0.7115945 0.0384055 ] [0.625 0.2884055 0.5384055 ] [0.4615945 0.125 0.2115945 ] [0.9615945 0.375 0.7884055 ] [0.0384055 0.875 0.7115945 ] [0.5384055 0.625 0.2884055 ] [0.2115945 0.4615945 0.125 ] [0.7884055 0.9615945 0.375 ] [0.7115945 0.0384055 0.875 ] [0.2884055 0.5384055 0.625 ]] cellpar = Cell([[6.001467085093998, 2.3526582315835477e-32, -1.0746826473773655e-32], [-8.416948903671013e-32, 6.001467085093998, 1.6260828875771348e-17], [-7.182418193980631e-34, 1.626082887577133e-17, 6.001467085093998]]) forces = [[-4.40842260e-10 -4.40842260e-10 -4.40842260e-10] [ 4.40842260e-10 4.40842260e-10 -4.40842260e-10] [ 4.40842260e-10 -4.40842260e-10 4.40842260e-10] [-4.40842260e-10 4.40842260e-10 4.40842260e-10] [-4.40842260e-10 -4.40842260e-10 4.40842260e-10] [ 4.40842260e-10 4.40842260e-10 4.40842260e-10] [-4.40842260e-10 4.40842260e-10 -4.40842260e-10] [ 4.40842260e-10 -4.40842260e-10 -4.40842260e-10] [-4.93158621e-31 8.46215981e-10 8.46215981e-10] [ 1.97263448e-31 -8.46215981e-10 8.46215981e-10] [ 1.60276552e-31 8.46215981e-10 -8.46215981e-10] [ 1.97263448e-31 -8.46215981e-10 -8.46215981e-10] [ 8.46215981e-10 2.29270296e-27 8.46215981e-10] [ 8.46215981e-10 -2.29270296e-27 -8.46215981e-10] [-8.46215981e-10 2.29290022e-27 8.46215981e-10] [-8.46215981e-10 -2.29291255e-27 -8.46215981e-10] [ 8.46215981e-10 8.46215981e-10 2.29270296e-27] [-8.46215981e-10 8.46215981e-10 2.29298036e-27] [ 8.46215981e-10 -8.46215981e-10 -2.29270296e-27] [-8.46215981e-10 -8.46215981e-10 -2.29280159e-27]] stress = [-8.95084444e-11 -8.95084444e-11 -8.95084444e-11 -1.73481402e-27 -2.28146780e-34 -4.48253770e-51] energy per atom = -8.882227791760343 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0