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 12:58:02 -65.458436 15.811677 BFGS: 1 12:58:02 -67.903434 15.841812 BFGS: 2 12:58:03 -70.365824 15.861296 BFGS: 3 12:58:03 -72.871510 15.868139 BFGS: 4 12:58:03 -75.451424 15.859018 BFGS: 5 12:58:03 -77.811932 15.857139 BFGS: 6 12:58:03 -80.205351 15.843649 BFGS: 7 12:58:03 -82.617075 15.820731 BFGS: 8 12:58:03 -85.021270 15.790275 BFGS: 9 12:58:03 -87.414786 15.752669 BFGS: 10 12:58:03 -89.796545 15.708074 BFGS: 11 12:58:03 -92.165849 15.656654 BFGS: 12 12:58:04 -94.522176 15.598437 BFGS: 13 12:58:04 -96.865133 15.533414 BFGS: 14 12:58:04 -99.194423 15.461517 BFGS: 15 12:58:04 -101.509788 15.382596 BFGS: 16 12:58:04 -103.810987 15.296463 BFGS: 17 12:58:04 -106.097744 15.202864 BFGS: 18 12:58:04 -108.369724 15.101519 BFGS: 19 12:58:04 -110.626504 14.992109 BFGS: 20 12:58:05 -112.867531 14.874287 BFGS: 21 12:58:05 -115.092126 14.747722 BFGS: 22 12:58:05 -117.299454 14.612053 BFGS: 23 12:58:05 -119.488521 14.466945 BFGS: 24 12:58:05 -121.658167 14.312090 BFGS: 25 12:58:05 -123.807065 14.147224 BFGS: 26 12:58:05 -125.933741 13.972102 BFGS: 27 12:58:05 -128.036577 13.786573 BFGS: 28 12:58:05 -130.113833 13.590510 BFGS: 29 12:58:06 -132.163670 13.383889 BFGS: 30 12:58:06 -134.184183 13.166715 BFGS: 31 12:58:06 -136.173417 12.939090 BFGS: 32 12:58:06 -138.129409 12.701165 BFGS: 33 12:58:06 -140.050205 12.453166 BFGS: 34 12:58:06 -141.933894 12.195365 BFGS: 35 12:58:06 -143.778629 11.928089 BFGS: 36 12:58:06 -145.582647 11.651683 BFGS: 37 12:58:06 -147.344274 11.366535 BFGS: 38 12:58:06 -149.061945 11.073033 BFGS: 39 12:58:07 -150.734201 10.771565 BFGS: 40 12:58:07 -152.359682 10.462511 BFGS: 41 12:58:07 -153.937125 10.146241 BFGS: 42 12:58:07 -155.465348 9.823100 BFGS: 43 12:58:07 -156.943243 9.493404 BFGS: 44 12:58:07 -158.369754 9.157442 BFGS: 45 12:58:08 -159.743859 8.815464 BFGS: 46 12:58:08 -161.064553 8.467680 BFGS: 47 12:58:08 -162.330828 8.114272 BFGS: 48 12:58:08 -163.541653 7.755371 BFGS: 49 12:58:08 -164.695959 7.391104 BFGS: 50 12:58:08 -165.792632 7.021561 BFGS: 51 12:58:09 -166.830507 6.646840 BFGS: 52 12:58:09 -167.808384 6.267064 BFGS: 53 12:58:09 -168.725062 5.882419 BFGS: 54 12:58:09 -169.579403 5.493193 BFGS: 55 12:58:09 -170.370441 5.099856 BFGS: 56 12:58:09 -171.097557 4.703121 BFGS: 57 12:58:09 -171.760710 4.304043 BFGS: 58 12:58:10 -172.360751 3.904107 BFGS: 59 12:58:10 -172.899760 3.505275 BFGS: 60 12:58:10 -173.381332 3.109899 BFGS: 61 12:58:10 -173.810644 2.720589 BFGS: 62 12:58:10 -174.194146 2.339749 BFGS: 63 12:58:10 -174.538847 1.969178 BFGS: 64 12:58:11 -174.851469 1.609788 BFGS: 65 12:58:11 -175.137889 1.261651 BFGS: 66 12:58:11 -175.402986 1.244748 BFGS: 67 12:58:11 -175.650697 1.269780 BFGS: 68 12:58:11 -175.884078 1.275973 BFGS: 69 12:58:11 -176.105308 1.260441 BFGS: 70 12:58:12 -176.315588 1.219226 BFGS: 71 12:58:12 -176.514936 1.146353 BFGS: 72 12:58:12 -176.701988 1.031581 BFGS: 73 12:58:12 -176.874358 1.252570 BFGS: 74 12:58:12 -177.025467 1.520008 BFGS: 75 12:58:12 -177.147849 1.485167 BFGS: 76 12:58:13 -177.397872 1.067491 BFGS: 77 12:58:13 -177.514845 0.612463 BFGS: 78 12:58:13 -177.554670 0.195404 BFGS: 79 12:58:13 -177.557470 0.208059 BFGS: 80 12:58:13 -177.559473 0.227480 BFGS: 81 12:58:13 -177.559842 0.229997 BFGS: 82 12:58:13 -177.561750 0.240144 BFGS: 83 12:58:14 -177.564019 0.244704 BFGS: 84 12:58:14 -177.571900 0.245999 BFGS: 85 12:58:14 -177.586712 0.226614 BFGS: 86 12:58:14 -177.611372 0.158840 BFGS: 87 12:58:14 -177.633368 0.120074 BFGS: 88 12:58:14 -177.643341 0.038043 BFGS: 89 12:58:15 -177.644543 0.002544 BFGS: 90 12:58:15 -177.644556 0.000377 BFGS: 91 12:58:15 -177.644556 0.000067 BFGS: 92 12:58:15 -177.644556 0.000004 BFGS: 93 12:58:15 -177.644556 0.000000 BFGS: 94 12:58:15 -177.644556 0.000000 Minimization converged after 94 steps. Maximum force component: 8.462193477085491e-10 eV/Angstrom Maximum stress component: 8.950681554524825e-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([[6.001467085093999, -5.417514422412584e-33, 5.1347710647068644e-33], [-4.1063662341701116e-33, 6.001467085093999, 1.018246130603769e-17], [-5.046555344222726e-33, 1.0182461306037698e-17, 6.001467085093999]]) forces = [[-4.40843273e-10 -4.40843273e-10 -4.40843273e-10] [ 4.40843273e-10 4.40843273e-10 -4.40843273e-10] [ 4.40843273e-10 -4.40843273e-10 4.40843273e-10] [-4.40843273e-10 4.40843273e-10 4.40843273e-10] [-4.40843273e-10 -4.40843273e-10 4.40843273e-10] [ 4.40843273e-10 4.40843273e-10 4.40843273e-10] [-4.40843273e-10 4.40843273e-10 -4.40843273e-10] [ 4.40843273e-10 -4.40843273e-10 -4.40843273e-10] [-9.86317241e-32 8.46219348e-10 8.46219348e-10] [ 7.39737931e-32 -8.46219348e-10 8.46219348e-10] [-1.97263448e-31 8.46219348e-10 -8.46219348e-10] [ 4.93158621e-32 -8.46219348e-10 -8.46219348e-10] [ 8.46219348e-10 1.43555868e-27 8.46219348e-10] [ 8.46219348e-10 -1.43569892e-27 -8.46219348e-10] [-8.46219348e-10 1.43555097e-27 8.46219348e-10] [-8.46219348e-10 -1.43574823e-27 -8.46219348e-10] [ 8.46219348e-10 8.46219348e-10 1.43560029e-27] [-8.46219348e-10 8.46219348e-10 1.43574823e-27] [ 8.46219348e-10 -8.46219348e-10 -1.43589618e-27] [-8.46219348e-10 -8.46219348e-10 -1.43574823e-27]] stress = [-8.95068155e-11 -8.95068155e-11 -8.95068155e-11 2.25178244e-28 -2.98446630e-59 5.64454140e-60] energy per atom = -8.882227791760345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0