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: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_004 ==== 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 09:51:43 -63.931421 2.802352 BFGS: 1 09:51:44 -64.299206 2.806171 BFGS: 2 09:51:44 -64.757362 2.810519 BFGS: 3 09:51:44 -65.214171 2.814378 BFGS: 4 09:51:44 -65.669480 2.817732 BFGS: 5 09:51:44 -66.124523 2.821849 BFGS: 6 09:51:44 -66.578916 2.824142 BFGS: 7 09:51:44 -67.032763 2.827220 BFGS: 8 09:51:44 -67.486657 2.828453 BFGS: 9 09:51:44 -67.938293 2.829107 BFGS: 10 09:51:44 -68.387523 2.829169 BFGS: 11 09:51:44 -68.834210 2.828628 BFGS: 12 09:51:44 -69.278227 2.827473 BFGS: 13 09:51:44 -69.719459 2.825695 BFGS: 14 09:51:44 -70.157803 2.823286 BFGS: 15 09:51:44 -70.593170 2.820237 BFGS: 16 09:51:44 -71.025482 2.816541 BFGS: 17 09:51:44 -71.454676 2.812192 BFGS: 18 09:51:44 -71.880701 2.807184 BFGS: 19 09:51:44 -72.303518 2.801513 BFGS: 20 09:51:44 -72.723103 2.795172 BFGS: 21 09:51:44 -73.141235 2.818659 BFGS: 22 09:51:45 -73.554480 2.811512 BFGS: 23 09:51:45 -73.964657 2.803690 BFGS: 24 09:51:45 -74.371768 2.795190 BFGS: 25 09:51:45 -74.776092 2.805902 BFGS: 26 09:51:45 -75.178170 2.816464 BFGS: 27 09:51:45 -75.576723 2.806708 BFGS: 28 09:51:45 -75.972577 2.811109 BFGS: 29 09:51:45 -76.367398 2.801337 BFGS: 30 09:51:45 -76.760766 2.800623 BFGS: 31 09:51:45 -77.152454 2.788431 BFGS: 32 09:51:45 -77.542607 2.791630 BFGS: 33 09:51:45 -77.930021 2.778376 BFGS: 34 09:51:45 -78.314798 2.764395 BFGS: 35 09:51:45 -78.696964 2.749678 BFGS: 36 09:51:45 -79.076545 2.734216 BFGS: 37 09:51:45 -79.453565 2.717998 BFGS: 38 09:51:45 -79.828048 2.701014 BFGS: 39 09:51:45 -80.200018 2.683254 BFGS: 40 09:51:45 -80.569496 2.664706 BFGS: 41 09:51:45 -80.936499 2.645359 BFGS: 42 09:51:45 -81.301045 2.625201 BFGS: 43 09:51:45 -81.663145 2.604220 BFGS: 44 09:51:45 -82.022807 2.582401 BFGS: 45 09:51:45 -82.380035 2.559732 BFGS: 46 09:51:45 -82.734829 2.536199 BFGS: 47 09:51:45 -83.088222 2.527383 BFGS: 48 09:51:45 -83.440822 2.502369 BFGS: 49 09:51:45 -83.790964 2.476452 BFGS: 50 09:51:45 -84.138619 2.449614 BFGS: 51 09:51:45 -84.483751 2.421837 BFGS: 52 09:51:46 -84.826708 2.400187 BFGS: 53 09:51:46 -85.169695 2.370635 BFGS: 54 09:51:46 -85.510023 2.340088 BFGS: 55 09:51:46 -85.847631 2.308527 BFGS: 56 09:51:46 -86.182448 2.275930 BFGS: 57 09:51:46 -86.514393 2.242278 BFGS: 58 09:51:46 -86.843379 2.207549 BFGS: 59 09:51:46 -87.169307 2.171721 BFGS: 60 09:51:46 -87.492066 2.134771 BFGS: 61 09:51:46 -87.811538 2.096677 BFGS: 62 09:51:46 -88.127590 2.057414 BFGS: 63 09:51:46 -88.440077 2.016957 BFGS: 64 09:51:46 -88.748843 1.975281 BFGS: 65 09:51:46 -89.053718 1.932359 BFGS: 66 09:51:46 -89.354516 1.888163 BFGS: 67 09:51:46 -89.650736 1.842714 BFGS: 68 09:51:46 -89.942418 1.797144 BFGS: 69 09:51:46 -90.229655 1.749248 BFGS: 70 09:51:46 -90.511625 1.700064 BFGS: 71 09:51:46 -90.788092 1.649564 BFGS: 72 09:51:47 -91.058804 1.597719 BFGS: 73 09:51:47 -91.323498 1.544501 BFGS: 74 09:51:47 -91.581892 1.489878 BFGS: 75 09:51:47 -91.833690 1.433819 BFGS: 76 09:51:47 -92.078579 1.376289 BFGS: 77 09:51:47 -92.316228 1.317256 BFGS: 78 09:51:47 -92.546290 1.256681 BFGS: 79 09:51:47 -92.769460 1.199056 BFGS: 80 09:51:47 -92.984901 1.135232 BFGS: 81 09:51:47 -93.191652 1.069827 BFGS: 82 09:51:47 -93.389287 1.002785 BFGS: 83 09:51:47 -93.577938 0.943049 BFGS: 84 09:51:47 -93.757014 0.872655 BFGS: 85 09:51:47 -93.925577 0.800454 BFGS: 86 09:51:47 -94.083660 0.726385 BFGS: 87 09:51:47 -94.230315 0.650583 BFGS: 88 09:51:47 -94.364808 0.598255 BFGS: 89 09:51:47 -94.486517 0.562917 BFGS: 90 09:51:47 -94.595361 0.524396 BFGS: 91 09:51:47 -94.690023 0.481261 BFGS: 92 09:51:48 -94.769715 0.432907 BFGS: 93 09:51:48 -94.833568 0.378405 BFGS: 94 09:51:48 -94.880619 0.316169 BFGS: 95 09:51:48 -94.910969 0.240009 BFGS: 96 09:51:48 -94.922851 0.149910 BFGS: 97 09:51:48 -94.925453 0.141796 BFGS: 98 09:51:48 -94.941929 0.068810 BFGS: 99 09:51:48 -94.942582 0.054773 BFGS: 100 09:51:48 -94.943356 0.039702 BFGS: 101 09:51:48 -94.944211 0.046709 BFGS: 102 09:51:48 -94.944798 0.058649 BFGS: 103 09:51:48 -94.945600 0.084279 BFGS: 104 09:51:48 -94.947052 0.105508 BFGS: 105 09:51:48 -94.949801 0.115796 BFGS: 106 09:51:48 -94.954011 0.096891 BFGS: 107 09:51:48 -94.958305 0.076432 BFGS: 108 09:51:48 -94.960249 0.056294 BFGS: 109 09:51:48 -94.961268 0.026360 BFGS: 110 09:51:48 -94.961443 0.022981 BFGS: 111 09:51:49 -94.961590 0.025471 BFGS: 112 09:51:49 -94.961634 0.026724 BFGS: 113 09:51:49 -94.961718 0.027686 BFGS: 114 09:51:49 -94.961800 0.025932 BFGS: 115 09:51:49 -94.961873 0.020926 BFGS: 116 09:51:49 -94.961916 0.015756 BFGS: 117 09:51:49 -94.961954 0.010757 BFGS: 118 09:51:49 -94.962005 0.009347 BFGS: 119 09:51:49 -94.962064 0.008571 BFGS: 120 09:51:49 -94.962101 0.006813 BFGS: 121 09:51:49 -94.962112 0.003764 BFGS: 122 09:51:49 -94.962115 0.001550 BFGS: 123 09:51:50 -94.962115 0.000583 BFGS: 124 09:51:50 -94.962116 0.000154 BFGS: 125 09:51:50 -94.962116 0.000030 BFGS: 126 09:51:50 -94.962116 0.000004 BFGS: 127 09:51:50 -94.962116 0.000000 BFGS: 128 09:51:50 -94.962116 0.000000 BFGS: 129 09:51:50 -94.962116 0.000000 BFGS: 130 09:51:50 -94.962116 0.000000 BFGS: 131 09:51:50 -94.962116 0.000000 BFGS: 132 09:51:50 -94.962116 0.000000 Minimization converged after 132 steps. Maximum force component: 9.021613893867715e-09 eV/Angstrom Maximum stress component: 1.450491715736546e-11 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 = [[4.04734035e-01 4.04734035e-01 1.30644497e-33] [5.95265965e-01 5.95265965e-01 6.53222486e-33] [9.52659649e-02 9.04734035e-01 5.00000000e-01] [9.04734035e-01 9.52659649e-02 5.00000000e-01] [4.78926652e-01 1.34713826e-01 0.00000000e+00] [5.21073348e-01 8.65286174e-01 9.14511481e-33] [3.65286174e-01 9.78926652e-01 5.00000000e-01] [6.34713826e-01 2.10733485e-02 5.00000000e-01] [2.10733485e-02 6.34713826e-01 5.00000000e-01] [9.78926652e-01 3.65286174e-01 5.00000000e-01] [1.34713826e-01 4.78926652e-01 2.28627870e-33] [8.65286174e-01 5.21073348e-01 1.95966746e-33] [7.65420885e-01 3.85213700e-02 0.00000000e+00] [2.34579115e-01 9.61478630e-01 1.76370071e-32] [4.61478630e-01 2.65420885e-01 5.00000000e-01] [5.38521370e-01 7.34579115e-01 5.00000000e-01] [7.34579115e-01 5.38521370e-01 5.00000000e-01] [2.65420885e-01 4.61478630e-01 5.00000000e-01] [3.85213700e-02 7.65420885e-01 0.00000000e+00] [9.61478630e-01 2.34579115e-01 1.38809778e-32] [2.04951861e-01 2.04951861e-01 2.54126210e-01] [7.95048139e-01 7.95048139e-01 2.54126210e-01] [2.95048139e-01 7.04951861e-01 7.54126210e-01] [7.04951861e-01 2.95048139e-01 7.54126210e-01] [2.95048139e-01 7.04951861e-01 2.45873790e-01] [7.04951861e-01 2.95048139e-01 2.45873790e-01] [2.04951861e-01 2.04951861e-01 7.45873790e-01] [7.95048139e-01 7.95048139e-01 7.45873790e-01]] cellpar = Cell([[8.730421380770059, -2.6957520172355023e-35, 1.0326452399058435e-31], [-1.4999969686428378e-35, 8.730421380770089, -1.8846890450274227e-17], [5.292582616360412e-32, -1.0157011810779618e-17, 4.717363496272904]]) forces = [[-4.30865680e-10 -4.30865680e-10 9.30194038e-28] [ 4.30865680e-10 4.30865680e-10 -9.30106819e-28] [ 4.30865680e-10 -4.30865680e-10 9.30106819e-28] [-4.30865680e-10 4.30865680e-10 -9.30194038e-28] [-1.42630465e-09 1.51929935e-09 -3.27986185e-27] [ 1.42630465e-09 -1.51929935e-09 3.27980371e-27] [-1.51929935e-09 -1.42630465e-09 3.07905041e-27] [ 1.51929935e-09 1.42630465e-09 -3.07899226e-27] [ 1.42630465e-09 1.51929935e-09 -3.27980371e-27] [-1.42630465e-09 -1.51929935e-09 3.27983278e-27] [ 1.51929935e-09 -1.42630465e-09 3.07900680e-27] [-1.51929935e-09 1.42630465e-09 -3.07905041e-27] [-5.05721744e-10 -4.38512639e-09 9.46643846e-27] [ 5.05721744e-10 4.38512639e-09 -9.46643846e-27] [ 4.38512639e-09 -5.05721744e-10 1.09173222e-27] [-4.38512639e-09 5.05721744e-10 -1.09161593e-27] [ 5.05721744e-10 -4.38512639e-09 9.46643846e-27] [-5.05721744e-10 4.38512639e-09 -9.46638031e-27] [-4.38512639e-09 -5.05721744e-10 1.09167407e-27] [ 4.38512639e-09 5.05721744e-10 -1.09167771e-27] [-1.26787518e-09 -1.26787518e-09 -9.02161389e-09] [ 1.26787518e-09 1.26787518e-09 -9.02161389e-09] [ 1.26787518e-09 -1.26787518e-09 -9.02161389e-09] [-1.26787518e-09 1.26787518e-09 -9.02161389e-09] [ 1.26787518e-09 -1.26787518e-09 9.02161389e-09] [-1.26787518e-09 1.26787518e-09 9.02161389e-09] [-1.26787518e-09 -1.26787518e-09 9.02161389e-09] [ 1.26787518e-09 1.26787518e-09 9.02161389e-09]] stress = [8.10182373e-13 8.10182373e-13 1.45049172e-11 1.01007326e-27 2.99285662e-34 1.52734223e-50] energy per atom = -3.391504127795264 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0