element(s): ['Cu', 'Zr'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3066', '0.20977829', '0.80982623'] model name: EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr', 'Zr'] representative atom coordinates = [[0.33477829 0.33477829 0.33477829] [0.125 0.125 0.125 ] [0.31517377 0. 0. ]] spacegroup = 227 cell = [[12.3066, 0, 0], [0, 12.3066, 0], [0, 0, 12.3066]] ========================================= Step Time Energy fmax BFGS: 0 11:50:43 -520.556245 0.214709 BFGS: 1 11:50:44 -520.561448 0.214100 BFGS: 2 11:50:44 -520.610981 0.205692 BFGS: 3 11:50:44 -520.617670 0.201677 BFGS: 4 11:50:44 -520.622830 0.196786 BFGS: 5 11:50:45 -520.638776 0.179504 BFGS: 6 11:50:45 -520.655521 0.159924 BFGS: 7 11:50:46 -520.673159 0.138559 BFGS: 8 11:50:46 -520.690658 0.116059 BFGS: 9 11:50:47 -520.706910 0.093045 BFGS: 10 11:50:47 -520.721354 0.071644 BFGS: 11 11:50:47 -520.734140 0.084719 BFGS: 12 11:50:47 -520.746004 0.091181 BFGS: 13 11:50:48 -520.757769 0.089056 BFGS: 14 11:50:48 -520.769801 0.075894 BFGS: 15 11:50:49 -520.781339 0.046161 BFGS: 16 11:50:49 -520.786641 0.017666 BFGS: 17 11:50:49 -520.788345 0.008950 BFGS: 18 11:50:49 -520.788673 0.001972 BFGS: 19 11:50:50 -520.788694 0.000671 BFGS: 20 11:50:50 -520.788696 0.000266 BFGS: 21 11:50:50 -520.788696 0.000038 BFGS: 22 11:50:50 -520.788696 0.000008 BFGS: 23 11:50:50 -520.788696 0.000000 BFGS: 24 11:50:51 -520.788696 0.000000 BFGS: 25 11:50:51 -520.788696 0.000000 Minimization converged after 25 steps. Maximum force component: 2.267476082522609e-10 eV/Angstrom Maximum stress component: 1.2174552432807091e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[3.33862926e-01 3.33862926e-01 3.33862926e-01] [6.66137074e-01 1.66137074e-01 8.33862926e-01] [1.66137074e-01 8.33862926e-01 6.66137074e-01] [8.33862926e-01 6.66137074e-01 1.66137074e-01] [8.38629261e-02 5.83862926e-01 4.16137074e-01] [9.16137074e-01 9.16137074e-01 9.16137074e-01] [5.83862926e-01 4.16137074e-01 8.38629261e-02] [4.16137074e-01 8.38629261e-02 5.83862926e-01] [5.83862926e-01 8.38629261e-02 4.16137074e-01] [8.38629261e-02 4.16137074e-01 5.83862926e-01] [4.16137074e-01 5.83862926e-01 8.38629261e-02] [1.66137074e-01 6.66137074e-01 8.33862926e-01] [6.66137074e-01 8.33862926e-01 1.66137074e-01] [8.33862926e-01 1.66137074e-01 6.66137074e-01] [3.33862926e-01 8.33862926e-01 8.33862926e-01] [6.66137074e-01 6.66137074e-01 3.33862926e-01] [1.66137074e-01 3.33862926e-01 1.66137074e-01] [8.38629261e-02 8.38629261e-02 9.16137074e-01] [9.16137074e-01 4.16137074e-01 4.16137074e-01] [5.83862926e-01 9.16137074e-01 5.83862926e-01] [5.83862926e-01 5.83862926e-01 9.16137074e-01] [8.38629261e-02 9.16137074e-01 8.38629261e-02] [1.66137074e-01 1.66137074e-01 3.33862926e-01] [6.66137074e-01 3.33862926e-01 6.66137074e-01] [8.33862926e-01 3.33862926e-01 8.33862926e-01] [3.33862926e-01 6.66137074e-01 6.66137074e-01] [4.16137074e-01 9.16137074e-01 4.16137074e-01] [9.16137074e-01 8.38629261e-02 8.38629261e-02] [9.16137074e-01 5.83862926e-01 5.83862926e-01] [3.33862926e-01 1.66137074e-01 1.66137074e-01] [8.33862926e-01 8.33862926e-01 3.33862926e-01] [4.16137074e-01 4.16137074e-01 9.16137074e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.14205252e-01 2.16512705e-16 2.16512705e-16] [6.85794748e-01 5.00000000e-01 5.00000000e-01] [1.85794748e-01 5.00000000e-01 2.16512705e-16] [8.14205252e-01 2.16512705e-16 5.00000000e-01] [2.16512705e-16 3.14205252e-01 2.16512705e-16] [5.00000000e-01 6.85794748e-01 5.00000000e-01] [2.16512705e-16 1.85794748e-01 5.00000000e-01] [5.00000000e-01 8.14205252e-01 2.16512705e-16] [2.16512705e-16 2.16512705e-16 3.14205252e-01] [5.00000000e-01 5.00000000e-01 6.85794748e-01] [5.00000000e-01 2.16512705e-16 1.85794748e-01] [2.16512705e-16 5.00000000e-01 8.14205252e-01] [7.50000000e-01 5.64205252e-01 7.50000000e-01] [2.50000000e-01 9.35794748e-01 2.50000000e-01] [2.50000000e-01 4.35794748e-01 7.50000000e-01] [7.50000000e-01 6.42052522e-02 2.50000000e-01] [6.42052522e-02 2.50000000e-01 7.50000000e-01] [4.35794748e-01 7.50000000e-01 2.50000000e-01] [9.35794748e-01 2.50000000e-01 2.50000000e-01] [5.64205252e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.35794748e-01] [2.50000000e-01 7.50000000e-01 6.42052522e-02] [7.50000000e-01 7.50000000e-01 5.64205252e-01] [2.50000000e-01 2.50000000e-01 9.35794748e-01] [6.42052522e-02 7.50000000e-01 2.50000000e-01] [4.35794748e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.42052522e-02 7.50000000e-01] [7.50000000e-01 4.35794748e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.42052522e-02] [2.50000000e-01 7.50000000e-01 4.35794748e-01] [2.16512705e-16 8.14205252e-01 5.00000000e-01] [5.00000000e-01 1.85794748e-01 2.16512705e-16] [1.85794748e-01 2.16512705e-16 5.00000000e-01] [8.14205252e-01 5.00000000e-01 2.16512705e-16] [5.00000000e-01 2.16512705e-16 8.14205252e-01] [2.16512705e-16 5.00000000e-01 1.85794748e-01] [3.14205252e-01 5.00000000e-01 5.00000000e-01] [6.85794748e-01 2.16512705e-16 2.16512705e-16] [2.16512705e-16 6.85794748e-01 2.16512705e-16] [5.00000000e-01 3.14205252e-01 5.00000000e-01] [9.35794748e-01 7.50000000e-01 7.50000000e-01] [5.64205252e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.35794748e-01] [2.50000000e-01 2.50000000e-01 5.64205252e-01] [2.50000000e-01 5.64205252e-01 2.50000000e-01] [7.50000000e-01 9.35794748e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.14205252e-01] [2.16512705e-16 2.16512705e-16 6.85794748e-01]] cellpar = Cell([[12.38911028800095, 2.305697345677997e-33, -2.314966912909053e-33], [5.7964827411508496e-33, 12.38911028800095, -1.0241687499584829e-18], [2.73023740097645e-32, -1.0241687499585158e-18, 12.38911028800095]]) forces = [[-2.26747608e-10 -2.26747608e-10 -2.26747608e-10] [ 2.26747608e-10 2.26747608e-10 -2.26747608e-10] [ 2.26747608e-10 -2.26747608e-10 2.26747608e-10] [-2.26747608e-10 2.26747608e-10 2.26747608e-10] [-2.26747608e-10 -2.26747608e-10 2.26747608e-10] [ 2.26747608e-10 2.26747608e-10 2.26747608e-10] [-2.26747608e-10 2.26747608e-10 -2.26747608e-10] [ 2.26747608e-10 -2.26747608e-10 -2.26747608e-10] [-2.26747608e-10 -2.26747608e-10 2.26747608e-10] [-2.26747608e-10 2.26747608e-10 -2.26747608e-10] [ 2.26747608e-10 -2.26747608e-10 -2.26747608e-10] [ 2.26747608e-10 2.26747608e-10 -2.26747608e-10] [ 2.26747608e-10 -2.26747608e-10 2.26747608e-10] [-2.26747608e-10 2.26747608e-10 2.26747608e-10] [-2.26747608e-10 -2.26747608e-10 -2.26747608e-10] [ 2.26747608e-10 2.26747608e-10 -2.26747608e-10] [ 2.26747608e-10 -2.26747608e-10 2.26747608e-10] [-2.26747608e-10 -2.26747608e-10 2.26747608e-10] [ 2.26747608e-10 2.26747608e-10 2.26747608e-10] [-2.26747608e-10 2.26747608e-10 -2.26747608e-10] [-2.26747608e-10 -2.26747608e-10 2.26747608e-10] [-2.26747608e-10 2.26747608e-10 -2.26747608e-10] [ 2.26747608e-10 2.26747608e-10 -2.26747608e-10] [ 2.26747608e-10 -2.26747608e-10 2.26747608e-10] [-2.26747608e-10 -2.26747608e-10 -2.26747608e-10] [-2.26747608e-10 2.26747608e-10 2.26747608e-10] [ 2.26747608e-10 2.26747608e-10 2.26747608e-10] [ 2.26747608e-10 -2.26747608e-10 -2.26747608e-10] [ 2.26747608e-10 -2.26747608e-10 -2.26747608e-10] [-2.26747608e-10 2.26747608e-10 2.26747608e-10] [-2.26747608e-10 -2.26747608e-10 -2.26747608e-10] [ 2.26747608e-10 2.26747608e-10 2.26747608e-10] [ 7.63537872e-32 1.90884468e-32 2.54512624e-32] [-6.29918744e-31 -2.29061361e-31 -1.27256312e-32] [ 5.59927773e-31 -2.03610099e-31 -6.61732822e-31] [-1.90884468e-31 -4.45397092e-31 3.94494567e-31] [-3.69043305e-31 3.49954858e-31 -1.01805050e-31] [ 5.09025248e-31 -2.92689517e-31 2.22698546e-31] [ 7.63537872e-32 3.81768936e-31 -4.58122723e-31] [ 1.52707574e-31 1.27256312e-32 3.18140780e-32] [-2.54512624e-31 5.15388063e-31 -2.03610099e-31] [-1.52707574e-31 -1.39981943e-31 -1.27256312e-31] [-2.03610099e-31 -1.01805050e-31 -1.01805050e-31] [-3.56317673e-31 -3.11777964e-31 -1.59070390e-31] [-2.54512624e-32 1.27256312e-31 1.39981943e-31] [-1.27256312e-31 -5.59927773e-31 6.36281560e-31] [-1.27256312e-31 4.83573985e-31 -5.47202141e-31] [-1.52707574e-31 -1.27256312e-31 -5.09025248e-32] [ 1.49368679e-12 -5.09025248e-32 2.41786993e-31] [-1.49368679e-12 -8.98747703e-32 2.54512624e-31] [-1.49368679e-12 -3.81768936e-32 -5.09025248e-32] [ 1.49368679e-12 3.81768936e-32 2.09972915e-31] [ 1.65433206e-31 1.49368679e-12 -2.80361510e-32] [ 3.30866411e-31 -1.49368679e-12 2.53916105e-31] [-3.18140780e-32 -1.49368679e-12 -2.60477816e-32] [-3.62680489e-31 1.49368679e-12 -2.73004551e-31] [-6.99909716e-32 -2.06194988e-31 1.49368679e-12] [ 1.46344759e-31 1.20296977e-31 -1.49368679e-12] [-8.58980106e-32 4.71245978e-32 -1.49368679e-12] [-8.27166028e-32 7.37688986e-32 1.49368679e-12] [ 7.63537872e-32 1.49368679e-12 -6.45229264e-31] [-8.27166028e-32 -1.49368679e-12 -1.65035582e-32] [-1.87703060e-31 -1.49368679e-12 1.56883167e-31] [ 2.35424177e-31 1.49368679e-12 -2.06194988e-31] [ 1.49368679e-12 -8.90794184e-32 -3.24503595e-31] [-1.49368679e-12 -6.36281560e-32 5.09025248e-32] [-1.49368679e-12 -2.67238255e-31 -3.24503595e-31] [ 1.49368679e-12 -3.18140780e-33 2.06791507e-32] [-1.01805050e-31 2.16733354e-32 -1.49368679e-12] [-5.01071728e-32 -5.66688211e-32 1.49368679e-12] [ 1.27256312e-32 -5.76629637e-33 1.49368679e-12] [-1.39981943e-31 -5.46804518e-32 -1.49368679e-12] [ 1.49368679e-12 -2.16335730e-31 3.81768936e-32] [-1.49368679e-12 5.09025248e-32 1.20893496e-31] [-2.48149808e-31 1.49368679e-12 -2.24885758e-31] [ 2.03610099e-31 -1.49368679e-12 -1.56485501e-31] [ 2.54512624e-32 -2.76185959e-31 1.49368679e-12] [ 1.69509384e-31 2.41190473e-31 -1.49368679e-12] [ 1.46344759e-31 1.49368679e-12 -1.48929647e-31] [-5.09025248e-32 -1.49368679e-12 2.63460328e-31] [-1.49368679e-12 1.39981943e-31 4.07220198e-31] [ 1.49368679e-12 -4.45397092e-32 4.45397092e-32] [-1.14530681e-31 -9.16643069e-32 1.49368679e-12] [ 2.41786993e-31 4.39431900e-32 -1.49368679e-12] [ 1.49368679e-12 -6.36281560e-32 -4.26308645e-31] [-1.49368679e-12 1.90884468e-31 -1.97247284e-31] [ 2.54512624e-32 -1.49368679e-12 1.80743725e-31] [ 9.54422340e-33 1.49368679e-12 -2.16733354e-32] [-1.49368679e-12 2.76782478e-31 1.52707574e-31] [ 1.49368679e-12 5.09025248e-32 -2.54512624e-32] [ 1.01805050e-31 -5.46804518e-32 -1.49368679e-12] [ 4.45397092e-32 -1.87106541e-31 1.49368679e-12] [ 2.19517138e-31 1.49368679e-12 1.18308608e-31] [-1.27256312e-32 -1.49368679e-12 2.82548775e-31] [-7.63537872e-32 2.29657881e-31 1.49368679e-12] [-1.01805050e-31 1.87106541e-31 -1.49368679e-12]] stress = [ 1.21745524e-11 1.21745524e-11 1.21745524e-11 -6.03621031e-27 5.35363751e-35 -1.33381595e-50] energy per atom = -5.42488225265361 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0