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 14:17:33 -65.458436 15.8117 BFGS: 1 14:17:33 -67.903434 15.8418 BFGS: 2 14:17:33 -70.365824 15.8613 BFGS: 3 14:17:33 -72.871510 15.8681 BFGS: 4 14:17:33 -75.451424 15.8590 BFGS: 5 14:17:33 -77.811932 15.8571 BFGS: 6 14:17:33 -80.205351 15.8436 BFGS: 7 14:17:33 -82.617075 15.8207 BFGS: 8 14:17:33 -85.021270 15.7903 BFGS: 9 14:17:33 -87.414786 15.7527 BFGS: 10 14:17:33 -89.796545 15.7081 BFGS: 11 14:17:33 -92.165849 15.6567 BFGS: 12 14:17:33 -94.522176 15.5984 BFGS: 13 14:17:33 -96.865133 15.5334 BFGS: 14 14:17:33 -99.194423 15.4615 BFGS: 15 14:17:33 -101.509788 15.3826 BFGS: 16 14:17:33 -103.810987 15.2965 BFGS: 17 14:17:33 -106.097744 15.2029 BFGS: 18 14:17:33 -108.369724 15.1015 BFGS: 19 14:17:33 -110.626504 14.9921 BFGS: 20 14:17:33 -112.867531 14.8743 BFGS: 21 14:17:33 -115.092126 14.7477 BFGS: 22 14:17:33 -117.299454 14.6121 BFGS: 23 14:17:33 -119.488521 14.4669 BFGS: 24 14:17:33 -121.658167 14.3121 BFGS: 25 14:17:33 -123.807065 14.1472 BFGS: 26 14:17:33 -125.933741 13.9721 BFGS: 27 14:17:33 -128.036577 13.7866 BFGS: 28 14:17:33 -130.113833 13.5905 BFGS: 29 14:17:33 -132.163670 13.3839 BFGS: 30 14:17:33 -134.184183 13.1667 BFGS: 31 14:17:33 -136.173417 12.9391 BFGS: 32 14:17:33 -138.129409 12.7012 BFGS: 33 14:17:33 -140.050205 12.4532 BFGS: 34 14:17:33 -141.933894 12.1954 BFGS: 35 14:17:33 -143.778629 11.9281 BFGS: 36 14:17:33 -145.582647 11.6517 BFGS: 37 14:17:33 -147.344274 11.3665 BFGS: 38 14:17:33 -149.061945 11.0730 BFGS: 39 14:17:33 -150.734201 10.7716 BFGS: 40 14:17:33 -152.359682 10.4625 BFGS: 41 14:17:33 -153.937125 10.1462 BFGS: 42 14:17:33 -155.465348 9.8231 BFGS: 43 14:17:33 -156.943243 9.4934 BFGS: 44 14:17:33 -158.369754 9.1574 BFGS: 45 14:17:33 -159.743859 8.8155 BFGS: 46 14:17:33 -161.064553 8.4677 BFGS: 47 14:17:33 -162.330828 8.1143 BFGS: 48 14:17:33 -163.541653 7.7554 BFGS: 49 14:17:33 -164.695959 7.3911 BFGS: 50 14:17:33 -165.792632 7.0216 BFGS: 51 14:17:33 -166.830507 6.6468 BFGS: 52 14:17:33 -167.808384 6.2671 BFGS: 53 14:17:33 -168.725062 5.8824 BFGS: 54 14:17:33 -169.579403 5.4932 BFGS: 55 14:17:33 -170.370441 5.0999 BFGS: 56 14:17:33 -171.097557 4.7031 BFGS: 57 14:17:33 -171.760710 4.3040 BFGS: 58 14:17:33 -172.360751 3.9041 BFGS: 59 14:17:33 -172.899760 3.5053 BFGS: 60 14:17:33 -173.381332 3.1099 BFGS: 61 14:17:33 -173.810644 2.7206 BFGS: 62 14:17:33 -174.194146 2.3397 BFGS: 63 14:17:33 -174.538847 1.9692 BFGS: 64 14:17:33 -174.851469 1.6098 BFGS: 65 14:17:33 -175.137889 1.2617 BFGS: 66 14:17:33 -175.402986 1.2447 BFGS: 67 14:17:33 -175.650697 1.2698 BFGS: 68 14:17:33 -175.884078 1.2760 BFGS: 69 14:17:33 -176.105308 1.2604 BFGS: 70 14:17:33 -176.315588 1.2192 BFGS: 71 14:17:33 -176.514936 1.1464 BFGS: 72 14:17:33 -176.701988 1.0316 BFGS: 73 14:17:33 -176.874358 1.2526 BFGS: 74 14:17:33 -177.025467 1.5200 BFGS: 75 14:17:33 -177.147849 1.4852 BFGS: 76 14:17:33 -177.397872 1.0675 BFGS: 77 14:17:33 -177.514845 0.6125 BFGS: 78 14:17:33 -177.554670 0.1954 BFGS: 79 14:17:33 -177.557470 0.2081 BFGS: 80 14:17:33 -177.559473 0.2275 BFGS: 81 14:17:33 -177.559842 0.2300 BFGS: 82 14:17:33 -177.561750 0.2401 BFGS: 83 14:17:33 -177.564019 0.2447 BFGS: 84 14:17:33 -177.571900 0.2460 BFGS: 85 14:17:33 -177.586712 0.2266 BFGS: 86 14:17:33 -177.611372 0.1588 BFGS: 87 14:17:33 -177.633368 0.1201 BFGS: 88 14:17:33 -177.643341 0.0380 BFGS: 89 14:17:33 -177.644543 0.0025 BFGS: 90 14:17:33 -177.644556 0.0004 BFGS: 91 14:17:33 -177.644556 0.0001 BFGS: 92 14:17:33 -177.644556 0.0000 BFGS: 93 14:17:33 -177.644556 0.0000 BFGS: 94 14:17:33 -177.644556 0.0000 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