!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 Supported species : Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ag | a0 = 4.089642524719238 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 7.128698724140328e-01 7.128698724082153e-01 5.81746e-12 2.88721e-10 2 -1.051423374670399e-01 -1.051423373834712e-01 8.35686e-11 2.34471e-10 3 -9.124260514905762e-02 -9.124260522285584e-02 7.37982e-11 1.96138e-09 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.992318651537868e-01 -4.992318651983627e-01 4.45758e-11 9.93062e-11 2 4.567336270052308e-01 4.567336269939120e-01 1.13188e-11 2.09564e-10 3 6.966105379981330e-01 6.966105379805204e-01 1.76126e-11 6.46995e-11 ----------------------------------------------------------------------------------------------------- 3 Ag 1 1.801945607822859e-01 1.801945608178003e-01 3.55145e-11 3.09580e-09 * 2 2.166547665964431e-01 2.166547666045882e-01 8.14512e-12 1.99666e-09 3 -3.946800406187596e-01 -3.946800406036728e-01 1.50867e-11 4.24986e-11 ----------------------------------------------------------------------------------------------------- 4 Ag 1 7.839017610419245e-01 7.839017610450865e-01 3.16192e-12 3.38865e-10 2 9.570789825461575e-01 9.570789824719569e-01 7.42006e-11 5.16512e-10 3 7.498850372616674e-01 7.498850372146681e-01 4.69993e-11 3.33479e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 2.722991815231954e-01 2.722991815435111e-01 2.03157e-11 3.62264e-09 * 2 2.622629003718810e-01 2.622629003742469e-01 2.36594e-12 7.94688e-10 3 5.485860167522156e-01 5.485860167643011e-01 1.20854e-11 1.61481e-10 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -8.537588423156278e-01 -8.537588423578535e-01 4.22257e-11 1.58404e-10 2 2.703124464464046e-01 2.703124464027686e-01 4.36359e-11 4.79156e-11 3 7.918494063974879e-01 7.918494063927586e-01 4.72933e-12 2.06073e-08 * ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.045999668168553e-01 5.045999668407163e-01 2.38610e-11 2.21841e-11 2 -1.680603624782343e+00 -1.680603624769294e+00 1.30489e-11 3.67458e-09 * 3 -2.212487107294455e+00 -2.212487107338020e+00 4.35652e-11 1.76781e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.089937470198682e+00 -1.089937470236402e+00 3.77192e-11 1.14039e-10 2 -8.264714058250996e-01 -8.264714058160296e-01 9.06997e-12 3.36728e-09 * 3 -1.108550280048614e+00 -1.108550280049807e+00 1.19282e-12 4.70379e-11 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -3.992238375633265e-01 -3.992238375749228e-01 1.15963e-11 8.17658e-11 2 -8.720597834681955e-01 -8.720597834536965e-01 1.44990e-11 2.76301e-10 3 -6.393434016813784e-02 -6.393434013392735e-02 3.42105e-11 8.38126e-11 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -5.602034264557276e-01 -5.602034264751000e-01 1.93724e-11 2.50059e-10 2 1.698436265000427e+00 1.698436264968901e+00 3.15254e-11 2.06762e-10 3 -1.439357548670525e+00 -1.439357548722419e+00 5.18938e-11 1.92271e-09 ----------------------------------------------------------------------------------------------------- 11 Ag 1 -9.374069925347497e-01 -9.374069925357487e-01 9.98979e-13 5.83554e-09 * 2 -1.829484670269850e+00 -1.829484670271631e+00 1.78169e-12 4.87822e-10 3 2.296900795736920e+00 2.296900795731776e+00 5.14389e-12 3.01393e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 5.863143068190793e-01 5.863143068189084e-01 1.70863e-13 3.18375e-10 2 -2.402815203861260e-01 -2.402815203698371e-01 1.62889e-11 5.55401e-11 3 3.342396766823869e-01 3.342396767153282e-01 3.29413e-11 1.40452e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -5.136925094951017e-02 -5.136925094614040e-02 3.36977e-12 4.04673e-10 2 -1.409189533272645e+00 -1.409189533280951e+00 8.30602e-12 2.02700e-09 3 -2.652660580941029e+00 -2.652660580945793e+00 4.76374e-12 2.56825e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 -4.604840893771550e-01 -4.604840893512973e-01 2.58578e-11 7.07243e-11 2 -2.449906214247748e-01 -2.449906214691240e-01 4.43493e-11 3.50386e-10 3 4.555446493549192e-01 4.555446493847118e-01 2.97926e-11 1.82261e-09 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.240741856329975e+00 2.240741856338119e+00 8.14371e-12 6.77618e-11 2 -8.523634696723507e-01 -8.523634696785374e-01 6.18672e-12 1.01435e-10 3 2.632652586343746e-02 2.632652586166308e-02 1.77438e-12 2.43887e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 7.500494442464499e-01 7.500494442980845e-01 5.16346e-11 3.81051e-10 2 1.757732183461963e+00 1.757732183468496e+00 6.53344e-12 3.16753e-10 3 1.074496777631191e+00 1.074496777633037e+00 1.84652e-12 2.61180e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 4.827663922423569e-01 4.827663922753284e-01 3.29715e-11 2.54081e-10 2 6.056632872894270e-01 6.056632872923491e-01 2.92211e-12 1.84296e-09 3 -1.849254380803965e-01 -1.849254381310877e-01 5.06913e-11 2.72448e-10 ----------------------------------------------------------------------------------------------------- 18 Ag 1 -9.349748486566705e-01 -9.349748487382431e-01 8.15726e-11 9.18474e-11 2 6.534504489635111e-01 6.534504489703767e-01 6.86562e-12 5.21810e-10 3 8.331981732722087e-01 8.331981732161411e-01 5.60676e-11 5.91186e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 2.358062378829684e-01 2.358062378732255e-01 9.74287e-12 1.14276e-09 2 6.429464684519753e-01 6.429464684537090e-01 1.73361e-12 2.76594e-11 3 -5.209564889617971e-01 -5.209564889784629e-01 1.66658e-11 2.04006e-09 ----------------------------------------------------------------------------------------------------- 20 Ag 1 8.379576467426751e-01 8.379576467061054e-01 3.65697e-11 4.04336e-10 2 3.003246494487981e-01 3.003246494623916e-01 1.35935e-11 1.32315e-10 3 -8.120381277970433e-01 -8.120381278225371e-01 2.54938e-11 2.14549e-11 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.080229612128834e+00 -1.080229612132679e+00 3.84470e-12 1.66267e-10 2 5.116263332845496e-02 5.116263332932784e-02 8.72885e-13 1.85751e-10 3 8.603635830155737e-01 8.603635830041914e-01 1.13823e-11 1.57198e-09 ----------------------------------------------------------------------------------------------------- 22 Ag 1 4.414118220302638e-01 4.414118220461342e-01 1.58704e-11 6.73517e-11 2 2.009177020900089e+00 2.009177020879984e+00 2.01057e-11 2.93401e-11 3 2.061519197417164e+00 2.061519197426982e+00 9.81837e-12 2.23293e-09 * ----------------------------------------------------------------------------------------------------- 23 Ag 1 -7.128538714804122e-01 -7.128538714653885e-01 1.50238e-11 9.30722e-12 2 6.075256154883212e-01 6.075256154857223e-01 2.59892e-12 1.30436e-10 3 -5.651931310721062e-01 -5.651931310749623e-01 2.85605e-12 1.52414e-09 ----------------------------------------------------------------------------------------------------- 24 Ag 1 2.220023543277999e-01 2.220023543112559e-01 1.65441e-11 2.32514e-10 2 7.827316544964086e-02 7.827316544785193e-02 1.78893e-12 3.24229e-09 * 3 -8.581887158617263e-01 -8.581887158296410e-01 3.20853e-11 7.75410e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 6.791759265002119e-01 6.791759265064974e-01 6.28553e-12 1.81317e-10 2 -5.286159535933185e-01 -5.286159536300591e-01 3.67406e-11 1.07984e-09 3 3.499469263046218e-02 3.499469262342793e-02 7.03425e-12 2.81461e-10 ----------------------------------------------------------------------------------------------------- 26 Ag 1 -8.901254753926334e-01 -8.901254753191948e-01 7.34386e-11 2.29706e-10 2 3.538520548913906e-01 3.538520549126182e-01 2.12276e-11 2.00975e-10 3 -8.527822579252955e-01 -8.527822578734262e-01 5.18693e-11 5.09908e-10 ----------------------------------------------------------------------------------------------------- 27 Ag 1 7.701792557815083e-01 7.701792557716816e-01 9.82670e-12 8.12091e-10 2 -2.388248868311459e+00 -2.388248868307824e+00 3.63443e-12 1.68358e-09 3 -2.394483567946378e-03 -2.394483558903187e-03 9.04319e-12 1.43844e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -7.102271760203671e-01 -7.102271759911071e-01 2.92600e-11 4.60148e-10 2 6.943290984042521e-01 6.943290984176865e-01 1.34345e-11 3.22811e-10 3 -4.583382215904435e-01 -4.583382216174914e-01 2.70480e-11 4.68896e-11 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -5.019134731813345e-01 -5.019134731573752e-01 2.39593e-11 4.08250e-10 2 -7.808466112009975e-01 -7.808466112066245e-01 5.62694e-12 2.26654e-09 * 3 1.210353719846098e+00 1.210353719830824e+00 1.52742e-11 2.31176e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -1.960085874853867e-01 -1.960085874741757e-01 1.12110e-11 1.65494e-11 2 6.461577238717442e-01 6.461577238720756e-01 3.31402e-13 3.18829e-10 3 8.466546513379822e-01 8.466546513597354e-01 2.17532e-11 2.62456e-10 ----------------------------------------------------------------------------------------------------- 31 Ag 1 -3.369035256415606e-01 -3.369035255974611e-01 4.40994e-11 2.17508e-11 2 -6.436792012286092e-01 -6.436792012170859e-01 1.15233e-11 2.96537e-10 3 -5.735212698124810e-01 -5.735212698356995e-01 2.32185e-11 3.32195e-09 * ----------------------------------------------------------------------------------------------------- 32 Ag 1 5.145817590541821e-01 5.145817590686926e-01 1.45105e-11 1.37903e-10 2 1.399042629866971e-01 1.399042629873692e-01 6.72074e-13 1.25318e-10 3 -3.027280363803195e-02 -3.027280358405483e-02 5.39771e-11 1.43380e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 27, direction = 3: |F_model - F_numer| error = ----------------------- = 3.77668e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Al | a0 = 4.050199508666992 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 7.672277491696524e-01 7.672277491549562e-01 1.46962e-11 1.36766e-09 2 8.524418380526703e-01 8.524418381195265e-01 6.68562e-11 2.69216e-11 3 9.301368812468823e-01 9.301368812494553e-01 2.57294e-12 8.99452e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -8.132109344365492e-01 -8.132109343863174e-01 5.02318e-11 3.10011e-10 2 -1.204986714155036e+00 -1.204986714126516e+00 2.85205e-11 1.85577e-10 3 -5.763864298720649e-01 -5.763864298922183e-01 2.01534e-11 9.06374e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 3.792595775962856e-01 3.792595776118351e-01 1.55495e-11 4.64927e-10 2 3.666896106676850e-01 3.666896106398915e-01 2.77934e-11 2.04993e-10 3 -6.156495257264595e-01 -6.156495257343124e-01 7.85294e-12 2.95091e-09 * ----------------------------------------------------------------------------------------------------- 4 Al 1 1.600549535748262e-01 1.600549535972068e-01 2.23806e-11 2.34740e-10 2 -4.881411362838080e-01 -4.881411363220161e-01 3.82081e-11 4.50194e-10 3 1.686993334936239e-01 1.686993334286517e-01 6.49722e-11 2.90926e-10 ----------------------------------------------------------------------------------------------------- 5 Al 1 -2.808649764721345e-01 -2.808649764817739e-01 9.63940e-12 3.15680e-10 2 8.165803642956351e-01 8.165803643628520e-01 6.72169e-11 1.58123e-10 3 7.636958209087240e-01 7.636958208943265e-01 1.43975e-11 3.95266e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -7.517997002004994e-01 -7.517997001983030e-01 2.19635e-12 2.55000e-09 * 2 4.662242465661288e-01 4.662242464608649e-01 1.05264e-10 4.71619e-10 3 4.862109203840179e-01 4.862109204227196e-01 3.87017e-11 2.87387e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 -5.800482239711749e-01 -5.800482239900284e-01 1.88535e-11 3.01363e-10 2 4.634258532230238e-01 4.634258532190130e-01 4.01085e-12 4.91511e-10 3 4.609876549470737e-01 4.609876549744081e-01 2.73345e-11 6.55124e-11 ----------------------------------------------------------------------------------------------------- 8 Al 1 1.485322693970091e+00 1.485322693832643e+00 1.37447e-10 6.23129e-10 2 -1.330013879845109e+00 -1.330013879783977e+00 6.11320e-11 2.88595e-10 3 5.153944059599747e-01 5.153944059921454e-01 3.21707e-11 1.86255e-09 * ----------------------------------------------------------------------------------------------------- 9 Al 1 3.957049472451242e-01 3.957049472439854e-01 1.13881e-12 1.62086e-10 2 4.125860112378427e-01 4.125860112266399e-01 1.12028e-11 1.95201e-09 * 3 4.465506434937673e-01 4.465506435616368e-01 6.78694e-11 4.02802e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 2.167739116853828e-01 2.167739117517856e-01 6.64028e-11 3.11610e-10 2 -9.152298309123172e-01 -9.152298308763053e-01 3.60120e-11 2.22801e-10 3 1.016215635947761e+00 1.016215635927067e+00 2.06939e-11 6.98774e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -7.183563720705152e-01 -7.183563719794472e-01 9.10679e-11 4.34522e-10 2 1.848653495965005e+00 1.848653495908715e+00 5.62907e-11 1.23812e-10 3 -7.138581031795749e-01 -7.138581031681865e-01 1.13883e-11 9.28645e-11 ----------------------------------------------------------------------------------------------------- 12 Al 1 9.094311948910609e-01 9.094311948350831e-01 5.59779e-11 2.94789e-10 2 -7.799654925164355e-01 -7.799654924271137e-01 8.93219e-11 1.09147e-10 3 3.519933120402693e-02 3.519933121605225e-02 1.20253e-11 6.22940e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 6.651730289407090e-01 6.651730289675222e-01 2.68132e-11 6.94254e-11 2 1.006728033928168e+00 1.006728033946210e+00 1.80422e-11 2.22423e-10 3 -2.031741757700666e-01 -2.031741757558270e-01 1.42396e-11 3.70508e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -7.008156714611504e-01 -7.008156714614472e-01 2.96763e-13 6.73280e-11 2 -7.700517174065762e-01 -7.700517173999876e-01 6.58862e-12 2.95590e-10 3 5.882937514777763e-01 5.882937514500639e-01 2.77124e-11 3.10914e-11 ----------------------------------------------------------------------------------------------------- 15 Al 1 6.574285003592830e-01 6.574285003337291e-01 2.55539e-11 7.42525e-11 2 -5.592361221029918e-01 -5.592361220659278e-01 3.70640e-11 2.67474e-10 3 -4.815561206733034e-01 -4.815561207430404e-01 6.97369e-11 2.19840e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 -3.480930585474070e-01 -3.480930585673425e-01 1.99354e-11 2.55313e-09 * 2 6.183954895123541e-01 6.183954895107266e-01 1.62748e-12 8.33557e-10 3 -9.745537067504837e-01 -9.745537069356796e-01 1.85196e-10 2.12708e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 4.194482784288744e-01 4.194482784164250e-01 1.24494e-11 2.21213e-09 * 2 9.497822049812042e-01 9.497822049396587e-01 4.15455e-11 2.76907e-10 3 3.033234625396385e-01 3.033234626012409e-01 6.16024e-11 2.62087e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.632182746748569e-01 2.632182747333334e-01 5.84766e-11 9.09373e-11 2 -1.175856328190836e+00 -1.175856328155940e+00 3.48961e-11 5.50026e-09 * 3 1.125497919688836e+00 1.125497919802663e+00 1.13827e-10 9.86098e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.474455764909510e-01 1.474455764545573e-01 3.63936e-11 1.05528e-11 2 7.432702293741043e-01 7.432702293968173e-01 2.27131e-11 2.02023e-09 * 3 -7.874238130968501e-01 -7.874238131693859e-01 7.25359e-11 1.34851e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 1.033654632044587e-01 1.033654631101681e-01 9.42906e-11 2.71370e-10 2 -3.968445992848071e-01 -3.968445993540661e-01 6.92589e-11 1.11937e-10 3 -7.968024304331166e-01 -7.968024304377812e-01 4.66460e-12 1.59418e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -2.333370107815773e-01 -2.333370108261404e-01 4.45631e-11 1.37802e-09 2 -2.517939150586709e-01 -2.517939150814134e-01 2.27424e-11 1.61155e-10 3 -2.579568633423977e-01 -2.579568633227983e-01 1.95994e-11 3.62274e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 -4.010434278568689e-01 -4.010434277259726e-01 1.30896e-10 2.01759e-10 2 2.159022176182270e-01 2.159022176798218e-01 6.15947e-11 4.39573e-10 3 -4.249247594236716e-01 -4.249247594564892e-01 3.28176e-11 9.08385e-11 ----------------------------------------------------------------------------------------------------- 23 Al 1 -5.641347366735725e-01 -5.641347366266136e-01 4.69589e-11 1.26192e-09 2 4.901795732083618e-01 4.901795732219348e-01 1.35731e-11 1.77804e-10 3 -5.636941831945261e-01 -5.636941831989071e-01 4.38094e-12 3.25433e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 -2.522607028910021e-01 -2.522607030167749e-01 1.25773e-10 1.59164e-10 2 5.928349026951603e-01 5.928349027442217e-01 4.90614e-11 1.71704e-10 3 -2.041017842877285e-01 -2.041017842972316e-01 9.50309e-12 1.16633e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -3.417944155039443e-01 -3.417944154879707e-01 1.59736e-11 3.85502e-09 * 2 4.642853113644437e-01 4.642853113096385e-01 5.48053e-11 5.34245e-10 3 3.123506373825720e-01 3.123506373712571e-01 1.13149e-11 4.86750e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.752223333142022e-01 -6.752223334439292e-01 1.29727e-10 4.47005e-10 2 -7.977395943864839e-03 -7.977396010591043e-03 6.67262e-11 5.28693e-10 3 5.710470440659748e-01 5.710470440606072e-01 5.36760e-12 1.26473e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 7.264600991986605e-01 7.264600990902650e-01 1.08396e-10 1.41764e-09 2 6.968460967319827e-01 6.968460967355993e-01 3.61655e-12 4.07001e-10 3 -4.765231894150733e-01 -4.765231893191901e-01 9.58831e-11 3.98207e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 7.925125063504169e-01 7.925125063471029e-01 3.31402e-12 1.40633e-09 2 -8.632869554742189e-01 -8.632869554744207e-01 2.01839e-13 6.10517e-11 3 -7.627353665123012e-01 -7.627353665391324e-01 2.68312e-11 7.89168e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -6.876092561945314e-01 -6.876092561846318e-01 9.89964e-12 2.68153e-10 2 -9.639266238806594e-01 -9.639266239025335e-01 2.18741e-11 5.11291e-10 3 8.471792394870294e-01 8.471792394642734e-01 2.27560e-11 1.63503e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -2.501959051456938e-01 -2.501959051952335e-01 4.95397e-11 2.82359e-10 2 -3.033620990713766e-01 -3.033620991268536e-01 5.54770e-11 6.78670e-10 3 -1.667896120679496e-02 -1.667896121018367e-02 3.38871e-12 1.06650e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 -2.494970122394719e-01 -2.494970122807812e-01 4.13093e-11 2.60352e-10 2 -1.327731962899050e-01 -1.327731963361342e-01 4.62292e-11 2.79603e-10 3 9.260363017397273e-02 9.260363009206317e-02 8.19096e-11 4.32796e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 -2.405430180203393e-01 -2.405430180331286e-01 1.27893e-11 7.81690e-10 2 -8.613794730053848e-01 -8.613794730523286e-01 4.69439e-11 1.90645e-10 3 -8.073668995172393e-01 -8.073668994595280e-01 5.77113e-11 3.46600e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 26, direction = 2: |F_model - F_numer| error = ----------------------- = 8.36441e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Au | a0 = 4.080053329467774 | (Configuration in file "config-Au.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Au 1 1.089913287120855e+00 1.089913287139183e+00 1.83280e-11 1.26574e-10 2 1.280805860610516e+00 1.280805860592916e+00 1.76004e-11 8.50167e-11 3 1.177019815724389e+00 1.177019815740991e+00 1.66018e-11 2.12324e-09 ----------------------------------------------------------------------------------------------------- 2 Au 1 -9.297486989792890e-01 -9.297486989569607e-01 2.23284e-11 2.45946e-10 2 -2.307131439748096e-01 -2.307131438824425e-01 9.23671e-11 3.11350e-10 3 -5.599450769892517e-01 -5.599450770493624e-01 6.01107e-11 4.74770e-11 ----------------------------------------------------------------------------------------------------- 3 Au 1 -3.209941473278906e-01 -3.209941473295303e-01 1.63969e-12 2.92224e-11 2 6.839715163239127e-01 6.839715163040085e-01 1.99042e-11 2.37760e-10 3 2.781245692847977e-01 2.781245692688177e-01 1.59801e-11 1.96816e-09 ----------------------------------------------------------------------------------------------------- 4 Au 1 1.329948660353585e+00 1.329948660372366e+00 1.87814e-11 2.01960e-10 2 -2.400262446085114e-01 -2.400262446131609e-01 4.64948e-12 1.54157e-10 3 3.967115716219457e-02 3.967115710159623e-02 6.05983e-11 1.84167e-10 ----------------------------------------------------------------------------------------------------- 5 Au 1 2.442283999588180e-01 2.442283999678294e-01 9.01137e-12 2.01837e-11 2 1.148597903045850e+00 1.148597903151307e+00 1.05457e-10 2.51389e-10 3 1.177732848601855e+00 1.177732848590638e+00 1.12168e-11 2.10048e-10 ----------------------------------------------------------------------------------------------------- 6 Au 1 -1.480777340414269e+00 -1.480777340437414e+00 2.31444e-11 5.60870e-10 2 -4.767157833149649e-02 -4.767157840905253e-02 7.75560e-11 5.36103e-10 3 1.275772759612376e+00 1.275772759536451e+00 7.59246e-11 1.65493e-10 ----------------------------------------------------------------------------------------------------- 7 Au 1 -1.441157166331244e+00 -1.441157166300861e+00 3.03826e-11 3.49003e-11 2 1.619320563392272e+00 1.619320563440876e+00 4.86033e-11 5.33891e-10 3 -1.329839704695820e-01 -1.329839704548732e-01 1.47089e-11 2.30892e-09 ----------------------------------------------------------------------------------------------------- 8 Au 1 1.937435525227814e+00 1.937435525227501e+00 3.12417e-13 2.32676e-11 2 -9.786094476553857e-01 -9.786094478242088e-01 1.68823e-10 7.36838e-10 3 1.070957022629440e+00 1.070957022493158e+00 1.36282e-10 2.41319e-10 ----------------------------------------------------------------------------------------------------- 9 Au 1 8.071721529524657e-01 8.071721529882557e-01 3.57900e-11 2.39046e-10 2 4.266083825687311e-01 4.266083825903564e-01 2.16254e-11 7.84542e-10 3 1.273807897286232e+00 1.273807897237167e+00 4.90648e-11 4.30024e-10 ----------------------------------------------------------------------------------------------------- 10 Au 1 -4.926586447575493e-02 -4.926586451125974e-02 3.55048e-11 2.11357e-10 2 -1.663752788609390e+00 -1.663752788607151e+00 2.23932e-12 3.21881e-10 3 1.476820383380210e+00 1.476820383393016e+00 1.28058e-11 1.37109e-10 ----------------------------------------------------------------------------------------------------- 11 Au 1 -5.803710440693303e-01 -5.803710439382037e-01 1.31127e-10 8.34900e-11 2 6.234529792141658e-01 6.234529791695912e-01 4.45746e-11 3.54153e-10 3 -5.001118323525003e-01 -5.001118324006729e-01 4.81726e-11 5.29372e-09 * ----------------------------------------------------------------------------------------------------- 12 Au 1 1.152953082363302e+00 1.152953082312534e+00 5.07683e-11 7.76965e-11 2 -8.186749673860806e-01 -8.186749674429262e-01 5.68456e-11 1.30827e-10 3 -2.911873553709724e-01 -2.911873554509836e-01 8.00112e-11 3.60443e-10 ----------------------------------------------------------------------------------------------------- 13 Au 1 1.638762163323622e-01 1.638762163010625e-01 3.12997e-11 1.47195e-10 2 4.920971154382066e-01 4.920971153956359e-01 4.25707e-11 3.05688e-09 * 3 7.649107825184671e-01 7.649107825408038e-01 2.23367e-11 1.08387e-09 ----------------------------------------------------------------------------------------------------- 14 Au 1 -9.504950625274925e-01 -9.504950623828093e-01 1.44683e-10 5.46403e-11 2 -1.257717585664142e+00 -1.257717585649895e+00 1.42468e-11 6.31248e-10 3 1.219803073945019e+00 1.219803073983741e+00 3.87224e-11 2.13218e-09 ----------------------------------------------------------------------------------------------------- 15 Au 1 -1.089017387255215e+00 -1.089017387232927e+00 2.22882e-11 3.60856e-10 2 -1.660454274011834e-01 -1.660454274934725e-01 9.22891e-11 1.87533e-10 3 -4.187997754996839e-01 -4.187997755002373e-01 5.53335e-13 8.72230e-10 ----------------------------------------------------------------------------------------------------- 16 Au 1 -1.335057050751507e+00 -1.335057050743155e+00 8.35221e-12 5.00669e-10 2 -4.540157292448723e-01 -4.540157292604822e-01 1.56099e-11 1.56791e-10 3 -1.839600430466912e+00 -1.839600430519442e+00 5.25300e-11 4.64033e-10 ----------------------------------------------------------------------------------------------------- 17 Au 1 1.240706989330659e+00 1.240706989367034e+00 3.63751e-11 2.60199e-10 2 1.398318298327377e+00 1.398318298305189e+00 2.21887e-11 2.10532e-10 3 3.964140900896609e-02 3.964140902748222e-02 1.85161e-11 2.32131e-09 ----------------------------------------------------------------------------------------------------- 18 Au 1 -6.288311847085906e-01 -6.288311847051480e-01 3.44258e-12 1.01357e-09 2 -3.410970731048057e-01 -3.410970729749349e-01 1.29871e-10 4.63055e-10 3 4.960550892324722e-01 4.960550892776734e-01 4.52012e-11 2.91581e-10 ----------------------------------------------------------------------------------------------------- 19 Au 1 -1.103601028151935e-01 -1.103601027649397e-01 5.02538e-11 1.35675e-09 2 1.407995781864715e+00 1.407995781924615e+00 5.98999e-11 2.03999e-10 3 -1.414771274177896e+00 -1.414771274178881e+00 9.84990e-13 2.96717e-10 ----------------------------------------------------------------------------------------------------- 20 Au 1 1.669783302954050e+00 1.669783302933095e+00 2.09555e-11 2.02880e-10 2 -2.117664665760611e-02 -2.117664663197594e-02 2.56302e-11 1.66052e-09 3 -1.361837001906030e+00 -1.361837001874425e+00 3.16043e-11 2.04071e-09 ----------------------------------------------------------------------------------------------------- 21 Au 1 3.690164085407122e-01 3.690164084690903e-01 7.16219e-11 2.49090e-10 2 6.585582607402723e-01 6.585582606842103e-01 5.60620e-11 9.07795e-11 3 -1.536028290907469e-01 -1.536028290898252e-01 9.21679e-13 5.34242e-10 ----------------------------------------------------------------------------------------------------- 22 Au 1 -6.752133460301570e-01 -6.752133460269553e-01 3.20177e-12 9.01966e-11 2 -4.285195828243636e-01 -4.285195828474700e-01 2.31064e-11 3.92483e-10 3 -2.165943102815535e-01 -2.165943101832398e-01 9.83137e-11 2.21099e-10 ----------------------------------------------------------------------------------------------------- 23 Au 1 -1.280086236090418e+00 -1.280086236210460e+00 1.20042e-10 1.08792e-10 2 1.160525921491998e+00 1.160525921479576e+00 1.24221e-11 1.36749e-09 3 -1.326448346847183e+00 -1.326448346877134e+00 2.99507e-11 2.71268e-10 ----------------------------------------------------------------------------------------------------- 24 Au 1 -1.049350528467139e-01 -1.049350528768735e-01 3.01596e-11 3.65317e-09 * 2 -2.451788374143566e-01 -2.451788374093228e-01 5.03381e-12 2.03652e-09 3 -4.989843323018272e-01 -4.989843323211976e-01 1.93704e-11 2.49217e-10 ----------------------------------------------------------------------------------------------------- 25 Au 1 -3.913783060098247e-01 -3.913783059232598e-01 8.65649e-11 4.47657e-10 2 -1.513687307859321e+00 -1.513687307869872e+00 1.05513e-11 1.05614e-08 * 3 -5.676693938840389e-01 -5.676693938653704e-01 1.86685e-11 5.25171e-10 ----------------------------------------------------------------------------------------------------- 26 Au 1 1.122186951105073e+00 1.122186951148068e+00 4.29952e-11 3.84328e-10 2 7.767789053029065e-01 7.767789052911326e-01 1.17739e-11 8.05825e-11 3 -9.882742956165907e-01 -9.882742956439972e-01 2.74064e-11 3.01609e-10 ----------------------------------------------------------------------------------------------------- 27 Au 1 4.576678412858675e-01 4.576678413064654e-01 2.05979e-11 3.87512e-10 2 -9.654616692851294e-01 -9.654616692551158e-01 3.00137e-11 8.51182e-11 3 -3.388293244482486e-01 -3.388293244480191e-01 2.29539e-13 2.68026e-10 ----------------------------------------------------------------------------------------------------- 28 Au 1 -6.549565631214610e-02 -6.549565628503469e-02 2.71114e-11 1.57704e-10 2 -4.779846254333300e-02 -4.779846251219542e-02 3.11376e-11 1.29093e-10 3 1.995706409211618e-01 1.995706409255111e-01 4.34930e-12 3.82865e-10 ----------------------------------------------------------------------------------------------------- 29 Au 1 -9.758366632485017e-01 -9.758366631971588e-01 5.13429e-11 2.23346e-09 2 -1.426289088174398e+00 -1.426289088137338e+00 3.70592e-11 6.00359e-09 * 3 3.262739472141248e-01 3.262739472454540e-01 3.13292e-11 1.75205e-10 ----------------------------------------------------------------------------------------------------- 30 Au 1 2.002959313500236e+00 2.002959313566827e+00 6.65907e-11 9.28757e-10 2 4.833219326031705e-01 4.833219326476148e-01 4.44443e-11 7.30461e-11 3 1.010470050068568e+00 1.010470049994931e+00 7.36371e-11 1.74482e-09 ----------------------------------------------------------------------------------------------------- 31 Au 1 -3.061428284654359e-01 -3.061428285141851e-01 4.87491e-11 2.08727e-09 2 -9.460728256027896e-01 -9.460728256849336e-01 8.21440e-11 1.97389e-10 3 -5.374397757120629e-01 -5.374397757033357e-01 8.72724e-12 1.30733e-09 ----------------------------------------------------------------------------------------------------- 32 Au 1 -8.726849923668237e-01 -8.726849923528504e-01 1.39734e-11 4.67313e-10 2 -3.678450145821183e-01 -3.678450146574441e-01 7.53259e-11 4.98584e-10 3 -6.795521211751934e-01 -6.795521210799133e-01 9.52801e-11 2.50171e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 1.62688e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Co | a0 = 3.548612594604492 | (Configuration in file "config-Co.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Co 1 4.827227550904587e-01 4.827227550288370e-01 6.16217e-11 2.68946e-10 2 4.547109135246188e-01 4.547109135162901e-01 8.32878e-12 1.47306e-10 3 1.131877202320816e+00 1.131877202316111e+00 4.70490e-12 4.43041e-11 ----------------------------------------------------------------------------------------------------- 2 Co 1 1.293597394861708e+00 1.293597394900909e+00 3.92009e-11 8.08213e-10 2 -7.990303571869647e-01 -7.990303572239318e-01 3.69671e-11 5.17461e-10 3 -1.390624989381466e+00 -1.390624989320058e+00 6.14087e-11 5.14095e-10 ----------------------------------------------------------------------------------------------------- 3 Co 1 1.152185087414690e+00 1.152185087426129e+00 1.14391e-11 6.48681e-10 2 5.846865005328600e-01 5.846865005456746e-01 1.28146e-11 3.06637e-10 3 -1.102957403693925e+00 -1.102957403662039e+00 3.18863e-11 3.60291e-10 ----------------------------------------------------------------------------------------------------- 4 Co 1 -4.449843447166252e+00 -4.449843447154211e+00 1.20410e-11 4.60333e-10 2 -3.964475927779506e+00 -3.964475927776415e+00 3.09130e-12 6.43633e-10 3 1.363322151637131e+00 1.363322151637719e+00 5.88862e-13 1.14093e-10 ----------------------------------------------------------------------------------------------------- 5 Co 1 -1.898113918758640e+00 -1.898113918741852e+00 1.67881e-11 3.16023e-10 2 2.325106139396663e-01 2.325106139520745e-01 1.24082e-11 1.05574e-09 3 -1.007617182061559e+00 -1.007617182104538e+00 4.29794e-11 1.07436e-09 ----------------------------------------------------------------------------------------------------- 6 Co 1 2.825952164808667e-01 2.825952163886655e-01 9.22011e-11 6.01231e-10 2 -2.930606353678169e+00 -2.930606353828988e+00 1.50818e-10 2.47828e-10 3 -3.788036796646931e+00 -3.788036796697937e+00 5.10054e-11 1.54478e-10 ----------------------------------------------------------------------------------------------------- 7 Co 1 2.241623184572122e+00 2.241623184619952e+00 4.78297e-11 1.08314e-09 2 -7.237148863778093e-01 -7.237148863735150e-01 4.29434e-12 3.10666e-10 3 1.786615893941312e+00 1.786615893939624e+00 1.68798e-12 5.07477e-10 ----------------------------------------------------------------------------------------------------- 8 Co 1 -1.770398217547625e+00 -1.770398217397906e+00 1.49719e-10 5.80193e-10 2 1.854233229900289e+00 1.854233229890766e+00 9.52327e-12 6.21906e-10 3 2.315432001431522e-01 2.315432000862610e-01 5.68912e-11 9.15639e-10 ----------------------------------------------------------------------------------------------------- 9 Co 1 4.154522024779368e-01 4.154522023957952e-01 8.21416e-11 1.98232e-10 2 -8.634124505793864e-01 -8.634124507086532e-01 1.29267e-10 6.01344e-10 3 -1.104742338435692e+00 -1.104742338627096e+00 1.91404e-10 5.97679e-10 ----------------------------------------------------------------------------------------------------- 10 Co 1 9.010071429555647e-01 9.010071430065936e-01 5.10288e-11 2.32043e-10 2 -1.273471784021743e+00 -1.273471784006936e+00 1.48075e-11 4.57212e-11 3 4.412429248510945e-01 4.412429249408071e-01 8.97127e-11 4.31839e-10 ----------------------------------------------------------------------------------------------------- 11 Co 1 5.127860999837120e+00 5.127860999711881e+00 1.25238e-10 1.81910e-09 2 4.982659184050956e+00 4.982659184109258e+00 5.83027e-11 1.70953e-10 3 1.131600009489617e+00 1.131600009460489e+00 2.91274e-11 7.81582e-10 ----------------------------------------------------------------------------------------------------- 12 Co 1 5.118914547235084e-02 5.118914547419633e-02 1.84549e-12 1.40849e-10 2 1.106346282307257e+00 1.106346282199371e+00 1.07886e-10 9.79135e-11 3 1.809727292420937e+00 1.809727292405397e+00 1.55393e-11 3.45604e-10 ----------------------------------------------------------------------------------------------------- 13 Co 1 -3.119690498099694e+00 -3.119690498091675e+00 8.01892e-12 3.29310e-09 * 2 -1.722464800392703e+00 -1.722464800362696e+00 3.00076e-11 3.21651e-10 3 -1.335157727739537e+00 -1.335157727773987e+00 3.44507e-11 6.83126e-10 ----------------------------------------------------------------------------------------------------- 14 Co 1 6.975844915393845e-01 6.975844915015236e-01 3.78609e-11 3.68470e-10 2 4.593970625474210e-01 4.593970625646248e-01 1.72037e-11 3.31987e-09 * 3 5.474015388173551e-01 5.474015387825198e-01 3.48352e-11 8.91577e-10 ----------------------------------------------------------------------------------------------------- 15 Co 1 1.080586654099155e+00 1.080586654079776e+00 1.93785e-11 2.55280e-10 2 2.832720579881632e+00 2.832720579877797e+00 3.83560e-12 2.21094e-09 3 3.772410766039695e+00 3.772410766045678e+00 5.98277e-12 2.09070e-09 ----------------------------------------------------------------------------------------------------- 16 Co 1 -1.673321748740870e+00 -1.673321748681213e+00 5.96578e-11 4.22915e-10 2 1.147868603089786e+00 1.147868603165423e+00 7.56375e-11 5.17961e-09 * 3 1.024620940552146e+00 1.024620940494302e+00 5.78440e-11 4.09750e-10 ----------------------------------------------------------------------------------------------------- 17 Co 1 3.508583777960838e-02 3.508583766454943e-02 1.15059e-10 5.55736e-10 2 1.142584922811656e+00 1.142584922896420e+00 8.47638e-11 1.85473e-10 3 1.269461228583571e+00 1.269461228585034e+00 1.46327e-12 1.36458e-09 ----------------------------------------------------------------------------------------------------- 18 Co 1 -1.180763892705093e+00 -1.180763892607438e+00 9.76548e-11 3.55058e-10 2 -1.146920866189931e+00 -1.146920866279110e+00 8.91782e-11 1.06215e-10 3 -4.015078641809237e-01 -4.015078642525717e-01 7.16481e-11 1.08230e-08 * ----------------------------------------------------------------------------------------------------- 19 Co 1 -3.344225482116052e-01 -3.344225482149013e-01 3.29614e-12 3.03396e-10 2 5.537571687751892e-01 5.537571687529920e-01 2.21972e-11 3.75512e-10 3 -1.108762290275094e+00 -1.108762290126774e+00 1.48320e-10 3.17790e-10 ----------------------------------------------------------------------------------------------------- 20 Co 1 1.164539029747995e+00 1.164539029734697e+00 1.32987e-11 2.62545e-10 2 3.146475577011343e-01 3.146475577529796e-01 5.18453e-11 2.43223e-11 3 -1.148951290095584e+00 -1.148951290078808e+00 1.67757e-11 2.53421e-09 * ----------------------------------------------------------------------------------------------------- 21 Co 1 -1.079939153808927e+00 -1.079939153727797e+00 8.11298e-11 1.74633e-10 2 -6.629805233895543e-01 -6.629805233996481e-01 1.00938e-11 5.21407e-10 3 9.132205142167542e-01 9.132205141963440e-01 2.04102e-11 6.64756e-11 ----------------------------------------------------------------------------------------------------- 22 Co 1 1.262737447542573e+00 1.262737447585877e+00 4.33034e-11 7.39368e-09 * 2 -5.729215597609392e-01 -5.729215596895725e-01 7.13667e-11 6.32356e-10 3 2.977627456238352e-01 2.977627456028854e-01 2.09498e-11 9.03569e-11 ----------------------------------------------------------------------------------------------------- 23 Co 1 -1.238928374255660e+00 -1.238928374249089e+00 6.57119e-12 5.08650e-10 2 1.216520295500475e+00 1.216520295464619e+00 3.58562e-11 3.29641e-10 3 -9.747174683150570e-01 -9.747174682802168e-01 3.48402e-11 6.87016e-10 ----------------------------------------------------------------------------------------------------- 24 Co 1 9.005072665932787e-01 9.005072665935515e-01 2.72782e-13 2.09186e-10 2 -1.059381355201479e+00 -1.059381355216022e+00 1.45426e-11 1.11533e-09 3 9.297197960584572e-01 9.297197960421414e-01 1.63158e-11 9.78251e-11 ----------------------------------------------------------------------------------------------------- 25 Co 1 -1.027007887189183e-01 -1.027007887198085e-01 8.90149e-13 1.46001e-10 2 -4.316037870155452e+00 -4.316037870171059e+00 1.56071e-11 4.29925e-10 3 -3.883950950593422e+00 -3.883950950601919e+00 8.49631e-12 2.58679e-09 * ----------------------------------------------------------------------------------------------------- 26 Co 1 2.481659829334717e+00 2.481659829418633e+00 8.39164e-11 7.11457e-10 2 1.942914544894392e-01 1.942914544723832e-01 1.70560e-11 1.76360e-10 3 -2.532576127892768e+00 -2.532576127860492e+00 3.22764e-11 7.35096e-11 ----------------------------------------------------------------------------------------------------- 27 Co 1 5.825796842579971e-01 5.825796842540341e-01 3.96305e-12 5.43943e-09 * 2 -2.111638432314246e+00 -2.111638432428689e+00 1.14443e-10 2.81780e-09 * 3 1.272712105722181e+00 1.272712105758215e+00 3.60343e-11 2.30894e-10 ----------------------------------------------------------------------------------------------------- 28 Co 1 -2.984408972297426e+00 -2.984408972321674e+00 2.42482e-11 3.90785e-10 2 4.024828417289030e+00 4.024828417277938e+00 1.10925e-11 6.09230e-10 3 4.881857576291321e+00 4.881857576385845e+00 9.45235e-11 1.52713e-11 ----------------------------------------------------------------------------------------------------- 29 Co 1 -1.007857478731852e+00 -1.007857478777422e+00 4.55698e-11 1.55046e-10 2 9.692440767227561e-01 9.692440768349625e-01 1.12206e-10 1.40034e-09 3 -3.179920899221349e+00 -3.179920899242662e+00 2.13127e-11 6.81180e-09 * ----------------------------------------------------------------------------------------------------- 30 Co 1 1.004069413364468e+00 1.004069413316767e+00 4.77007e-11 1.89267e-10 2 1.466941771555571e+00 1.466941771565857e+00 1.02860e-11 5.14788e-11 3 -2.698775645448917e+00 -2.698775645433409e+00 1.55076e-11 6.13714e-10 ----------------------------------------------------------------------------------------------------- 31 Co 1 1.220892139970247e+00 1.220892139972360e+00 2.11298e-12 6.88464e-09 * 2 -2.307582459683771e+00 -2.307582459724427e+00 4.06555e-11 4.75717e-10 3 1.768104139907270e+00 1.768104140005890e+00 9.86198e-11 3.95918e-10 ----------------------------------------------------------------------------------------------------- 32 Co 1 -1.538085884349677e+00 -1.538085884327065e+00 2.26117e-11 6.01250e-10 2 9.166909920919197e-01 9.166909921250515e-01 3.31317e-11 4.76901e-10 3 1.085098947365580e+00 1.085098947392172e+00 2.65921e-11 4.69519e-09 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 17, direction = 1: |F_model - F_numer| error = ----------------------- = 3.27936e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cu | a0 = 3.614959716796875 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 -1.499400283957187e-02 -1.499400278864962e-02 5.09222e-11 2.07575e-10 2 3.775967027225175e-01 3.775967027088090e-01 1.37085e-11 1.34275e-10 3 2.282285298784904e-01 2.282285299094168e-01 3.09264e-11 1.09736e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -1.222405082571121e+00 -1.222405082565778e+00 5.34217e-12 1.19758e-10 2 -8.673111151256109e-02 -8.673111148651567e-02 2.60454e-11 1.42406e-10 3 -2.577444683732756e-01 -2.577444683450536e-01 2.82220e-11 1.79138e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 2.222788806554506e+00 2.222788806565469e+00 1.09623e-11 4.50777e-10 2 -1.342196909151610e+00 -1.342196909153210e+00 1.59983e-12 1.57210e-10 3 -1.802093645288149e+00 -1.802093645289016e+00 8.67306e-13 3.69210e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -5.054658811286925e-01 -5.054658811523234e-01 2.36309e-11 3.01295e-09 * 2 2.056041929215302e+00 2.056041929135394e+00 7.99076e-11 8.35401e-10 3 -1.057058380970826e+00 -1.057058380971475e+00 6.48814e-13 4.67851e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 -2.913690932373691e-01 -2.913690931546387e-01 8.27304e-11 2.94052e-10 2 2.477671208108489e-01 2.477671208337654e-01 2.29165e-11 2.30429e-09 * 3 1.037652505267586e+00 1.037652505276210e+00 8.62466e-12 1.18263e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -6.626503350985798e-01 -6.626503351174657e-01 1.88859e-11 4.16559e-10 2 6.122244252381175e-01 6.122244252400266e-01 1.90914e-12 1.38273e-10 3 1.188263585214092e+00 1.188263585223231e+00 9.13913e-12 1.56927e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -8.935805363848434e-01 -8.935805364722762e-01 8.74328e-11 2.23209e-10 2 9.085290706813460e-01 9.085290707070377e-01 2.56917e-11 1.71178e-10 3 -2.906605663179563e-01 -2.906605663449343e-01 2.69779e-11 2.10638e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 1.344347714340504e+00 1.344347714355620e+00 1.51161e-11 3.67558e-10 2 2.916735933989290e-01 2.916735934178918e-01 1.89628e-11 2.52488e-09 * 3 -7.530524183721203e-01 -7.530524183120189e-01 6.01015e-11 4.24524e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 1.295337261847292e+00 1.295337261861983e+00 1.46918e-11 7.35936e-11 2 -3.273516715515465e-01 -3.273516716002679e-01 4.87214e-11 1.09063e-10 3 1.092555595802060e+00 1.092555595583036e+00 2.19024e-10 1.80173e-09 * ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.905507287807336e-01 -1.905507286886019e-01 9.21317e-11 1.14037e-10 2 -6.879365081533734e-01 -6.879365081521877e-01 1.18572e-12 1.25120e-09 3 4.667563926803493e-01 4.667563927200186e-01 3.96693e-11 1.22224e-09 ----------------------------------------------------------------------------------------------------- 11 Cu 1 3.814926141164444e-01 3.814926141125708e-01 3.87362e-12 1.57528e-10 2 -4.430749538675341e-01 -4.430749539256000e-01 5.80658e-11 1.07100e-10 3 4.769796791309013e-02 4.769796794395341e-02 3.08633e-11 2.48388e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -2.628972984527815e-02 -2.628972981376713e-02 3.15110e-11 1.53972e-10 2 6.415054853392964e-01 6.415054853451706e-01 5.87419e-12 2.15851e-10 3 -8.737873121586125e-01 -8.737873121809528e-01 2.23404e-11 1.24176e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.189518553338506e+00 1.189518553234522e+00 1.03984e-10 8.79554e-10 2 8.235175512051198e-01 8.235175512620085e-01 5.68887e-11 1.09958e-10 3 2.720311362430965e-01 2.720311363871463e-01 1.44050e-10 5.49825e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -8.762314491519564e-01 -8.762314492260068e-01 7.40504e-11 2.32189e-10 2 -8.150312979719482e-01 -8.150312979691829e-01 2.76523e-12 2.08104e-10 3 9.157465911993310e-01 9.157465913171473e-01 1.17816e-10 2.10708e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -4.958075905285786e-01 -4.958075905328719e-01 4.29329e-12 1.84639e-09 * 2 -6.646079129804525e-01 -6.646079129761904e-01 4.26215e-12 2.49880e-10 3 -1.048774864848558e+00 -1.048774864793932e+00 5.46252e-11 4.87103e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -3.181918924939078e-01 -3.181918924791816e-01 1.47262e-11 2.79975e-10 2 -9.321360474944543e-01 -9.321360475064620e-01 1.20076e-11 1.16051e-10 3 1.156666112273270e-01 1.156666111580437e-01 6.92833e-11 3.38926e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -1.443994081199694e+00 -1.443994081195494e+00 4.19997e-12 5.06853e-09 * 2 -9.851678585242214e-01 -9.851678585742829e-01 5.00615e-11 1.78255e-10 3 2.040959346196814e+00 2.040959346317553e+00 1.20739e-10 3.72371e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 8.307537491361967e-01 8.307537491877319e-01 5.15352e-11 1.81384e-10 2 2.065447204242434e+00 2.065447204223908e+00 1.85261e-11 6.05821e-10 3 9.487928009566835e-01 9.487928009652232e-01 8.53972e-12 1.11433e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -5.373820715563706e-01 -5.373820715722241e-01 1.58534e-11 5.37423e-10 2 3.193263483755076e-01 3.193263481422315e-01 2.33276e-10 3.24671e-10 3 -2.107970352328235e-01 -2.107970352554631e-01 2.26396e-11 5.08253e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 1.014922644693315e+00 1.014922644697228e+00 3.91354e-12 1.86526e-10 2 1.218064092817788e-01 1.218064093300035e-01 4.82247e-11 4.00032e-10 3 -8.946949225549341e-01 -8.946949224836701e-01 7.12640e-11 6.18082e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 8.680987062091624e-01 8.680987061347307e-01 7.44317e-11 4.81451e-10 2 -1.130845940368089e+00 -1.130845940342551e+00 2.55378e-11 8.27245e-11 3 3.554642491238605e-01 3.554642490991349e-01 2.47256e-11 3.88316e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.065934973479134e+00 1.065934973484176e+00 5.04241e-12 4.31377e-10 2 6.192154335409084e-01 6.192154336120471e-01 7.11388e-11 4.81063e-09 * 3 -2.244049918905529e+00 -2.244049919095490e+00 1.89961e-10 4.75782e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -3.204316392980271e-01 -3.204316392481617e-01 4.98654e-11 3.72134e-10 2 -8.061583403935427e-01 -8.061583403601401e-01 3.34026e-11 3.55016e-09 * 3 2.453815923831625e-01 2.453815924013892e-01 1.82268e-11 3.60748e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 -1.677718706025970e+00 -1.677718706037348e+00 1.13778e-11 1.89817e-09 * 2 -8.195929206209229e-01 -8.195929205885948e-01 3.23281e-11 3.65750e-10 3 8.288118097146966e-01 8.288118097061330e-01 8.56359e-12 5.13266e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -7.449604627697921e-01 -7.449604628177318e-01 4.79397e-11 1.11381e-10 2 -1.024249296159182e+00 -1.024249296089756e+00 6.94262e-11 4.49120e-10 3 1.207335845834840e+00 1.207335845823409e+00 1.14306e-11 3.29056e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 1.490991055936915e+00 1.490991055971230e+00 3.43143e-11 1.34966e-10 2 6.091422757875464e-02 6.091422758115315e-02 2.39851e-12 6.46465e-11 3 -7.748318605767742e-01 -7.748318606363366e-01 5.95624e-11 3.09484e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -5.264699290328626e-01 -5.264699290309426e-01 1.92002e-12 1.77023e-09 * 2 7.239306572526766e-01 7.239306572046210e-01 4.80556e-11 4.41863e-09 * 3 -5.114407325796260e-01 -5.114407325387067e-01 4.09193e-11 5.34882e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 6.787580562407305e-02 6.787580561962336e-02 4.44969e-12 2.56441e-10 2 -8.739207521239155e-01 -8.739207521716469e-01 4.77314e-11 1.80161e-10 3 -3.037132930685538e-02 -3.037132933752641e-02 3.06710e-11 1.53534e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.470324003049787e+00 -1.470324003050551e+00 7.64278e-13 1.61094e-08 * 2 3.014036581134851e-01 3.014036580965657e-01 1.69194e-11 4.20614e-10 3 -3.290687991361356e-01 -3.290687991303453e-01 5.79031e-12 2.09239e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -1.746583018401360e-01 -1.746583018438787e-01 3.74267e-12 1.90817e-09 * 2 3.256055848899838e-01 3.256055848734364e-01 1.65474e-11 7.56465e-10 3 2.424056676252425e-01 2.424056676047880e-01 2.04545e-11 2.05438e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 1.012972551327009e+00 1.012972551604538e+00 2.77528e-10 4.52592e-10 2 1.254347224559221e+00 1.254347224548351e+00 1.08695e-11 8.59908e-10 3 5.221544427173327e-01 5.221544427847072e-01 6.73746e-11 3.77474e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 -3.915589197697874e-01 -3.915589197214155e-01 4.83719e-11 1.22646e-10 2 -8.118511055728712e-01 -8.118511055546599e-01 1.82113e-11 4.16838e-10 3 -6.774784153558782e-01 -6.774784153066248e-01 4.92534e-11 3.17067e-09 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 1, direction = 1: |F_model - F_numer| error = ----------------------- = 3.39617e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Fe | a0 = 3.62844181060791 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 5.528479404755491e-01 5.528479404839330e-01 8.38396e-12 4.80902e-10 2 1.118270833461533e+00 1.118270833481503e+00 1.99698e-11 3.49458e-10 3 1.182402366636782e+00 1.182402366729272e+00 9.24900e-11 4.97852e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -3.005748846457662e-01 -3.005748846843349e-01 3.85687e-11 1.14774e-09 2 5.233253081926917e-01 5.233253081746745e-01 1.80173e-11 2.57264e-09 3 9.019255464962617e-01 9.019255465070578e-01 1.07961e-11 3.83143e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.657266575567909e-01 1.657266573922058e-01 1.64585e-10 2.85852e-10 2 4.789265977197456e-01 4.789265976202106e-01 9.95350e-11 2.10212e-10 3 4.407107022815992e-01 4.407107022939871e-01 1.23879e-11 7.40179e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 1.164882502774006e+00 1.164882502794186e+00 2.01805e-11 4.72653e-10 2 -9.408633651147728e-01 -9.408633652488076e-01 1.34035e-10 7.52186e-10 3 -6.637486851297472e-01 -6.637486851989763e-01 6.92292e-11 3.87373e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.934973084500200e-01 2.934973084252050e-01 2.48150e-11 6.56389e-10 2 1.205601236359093e+00 1.205601236311415e+00 4.76779e-11 1.74502e-09 3 1.155433326984000e+00 1.155433326796895e+00 1.87105e-10 1.47817e-08 * ----------------------------------------------------------------------------------------------------- 6 Fe 1 -1.368998419149452e+00 -1.368998419081715e+00 6.77374e-11 7.56401e-10 2 -5.687604305396701e-02 -5.687604299032299e-02 6.36440e-11 2.42789e-10 3 1.548958243014561e+00 1.548958243081413e+00 6.68519e-11 1.45043e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 6.006181079688777e-01 6.006181079233879e-01 4.54898e-11 1.89329e-10 2 -4.537277843266836e-01 -4.537277843790959e-01 5.24123e-11 8.97460e-09 * 3 -7.927629643189847e-01 -7.927629644431624e-01 1.24178e-10 3.12210e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -2.000829043064137e+00 -2.000829043053856e+00 1.02811e-11 1.91311e-09 2 2.152665072426348e+00 2.152665072459428e+00 3.30793e-11 2.25169e-10 3 -1.912083688791803e+00 -1.912083688739566e+00 5.22369e-11 2.75628e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.593136924188576e-01 1.593136922546751e-01 1.64182e-10 2.08654e-10 2 -1.580869778727303e-01 -1.580869778841200e-01 1.13897e-11 2.95406e-10 3 5.485659831648750e-01 5.485659830814728e-01 8.34023e-11 4.99901e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 6.695147199861888e-02 6.695147193141672e-02 6.72022e-11 2.15011e-10 2 1.902179796474354e+00 1.902179796485908e+00 1.15539e-11 5.44710e-10 3 -1.828050025074103e+00 -1.828050025063194e+00 1.09093e-11 2.78062e-09 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.989863175387446e-02 -4.989863186073580e-02 1.06861e-10 3.89739e-10 2 -2.899536633681471e+00 -2.899536633656324e+00 2.51470e-11 2.24856e-09 3 3.232968309063827e+00 3.232968309176235e+00 1.12408e-10 1.59654e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.408822377271517e+00 1.408822377249789e+00 2.17282e-11 8.20343e-10 2 -1.569864063982331e+00 -1.569864063982160e+00 1.70974e-13 1.88902e-09 3 2.029890866870751e-02 2.029890865505289e-02 1.36546e-11 5.46682e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 8.613324179555194e-01 8.613324180686296e-01 1.13110e-10 5.72155e-10 2 3.293057902215547e-01 3.293057902163843e-01 5.17036e-12 4.86043e-10 3 7.386288017249464e-01 7.386288017904689e-01 6.55225e-11 8.25522e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -1.581427381953005e+00 -1.581427381971343e+00 1.83384e-11 2.73910e-10 2 -1.382057550944950e+00 -1.382057550992839e+00 4.78886e-11 3.06111e-10 3 1.591134049179039e+00 1.591134049138175e+00 4.08635e-11 8.38255e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 -1.519566497650347e+00 -1.519566497685124e+00 3.47762e-11 1.06341e-10 2 6.942295799983161e-01 6.942295799490353e-01 4.92808e-11 7.81137e-10 3 -6.210543704770980e-01 -6.210543703397149e-01 1.37383e-10 4.74921e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.417791694177547e+00 1.417791694136304e+00 4.12430e-11 1.73076e-08 * 2 -1.073417365021348e+00 -1.073417365031729e+00 1.03813e-11 6.91166e-10 3 -7.847608520090968e-02 -7.847608520215350e-02 1.24382e-12 6.55574e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 9.047292493855940e-01 9.047292494437980e-01 5.82040e-11 5.34868e-09 * 2 1.288699401827819e+00 1.288699401801179e+00 2.66398e-11 6.82592e-11 3 3.016742111891135e-02 3.016742108051177e-02 3.83996e-11 2.39640e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -3.336602885666204e+00 -3.336602885641676e+00 2.45284e-11 1.36636e-10 2 4.070096803853331e-01 4.070096803836407e-01 1.69242e-12 2.63276e-09 3 -2.458308264951212e+00 -2.458308265023654e+00 7.24416e-11 1.26064e-09 ----------------------------------------------------------------------------------------------------- 19 Fe 1 -7.817098226076319e-01 -7.817098226090764e-01 1.44451e-12 4.18576e-10 2 1.001335521100373e+00 1.001335521072665e+00 2.77081e-11 7.70958e-10 3 -1.288479228143284e+00 -1.288479228145686e+00 2.40186e-12 8.50631e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.944978152520951e+00 1.944978152584490e+00 6.35396e-11 3.65554e-10 2 1.699827101096392e-01 1.699827100274358e-01 8.22034e-11 2.93183e-11 3 -1.825924729335721e+00 -1.825924729310332e+00 2.53895e-11 1.67261e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 8.990399154624076e-02 8.990399155677951e-02 1.05388e-11 1.60713e-09 2 -6.469484430091630e-01 -6.469484429745294e-01 3.46336e-11 4.75156e-10 3 1.376722064443833e+00 1.376722064662808e+00 2.18975e-10 5.88761e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 5.535451161311949e-01 5.535451160108024e-01 1.20393e-10 2.04572e-10 2 -3.273833438352164e-01 -3.273833438728698e-01 3.76533e-11 2.02758e-10 3 1.285193071699632e+00 1.285193071733459e+00 3.38272e-11 1.11155e-09 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -1.594789512603110e+00 -1.594789512577321e+00 2.57887e-11 1.08622e-08 * 2 1.333615256919026e+00 1.333615257035818e+00 1.16792e-10 1.27924e-10 3 -1.399171063140958e+00 -1.399171063138195e+00 2.76246e-12 1.66350e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 3.011389873448489e+00 3.011389873521508e+00 7.30189e-11 5.73573e-10 2 2.342123382382220e-01 2.342123382697587e-01 3.15368e-11 4.58135e-10 3 2.400374289512645e+00 2.400374289401412e+00 1.11233e-10 1.99440e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 1.283342128937600e+00 1.283342129101487e+00 1.63888e-10 2.90999e-10 2 5.206518324112209e-01 5.206518324481625e-01 3.69416e-11 2.47239e-10 3 8.490921623114676e-01 8.490921623404067e-01 2.89392e-11 2.47794e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -5.615225340292933e-01 -5.615225341528880e-01 1.23595e-10 1.57016e-09 2 -8.678558330257921e-01 -8.678558329091484e-01 1.16644e-10 4.81862e-10 3 5.455454003282049e-01 5.455454004960770e-01 1.67872e-10 2.22915e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 -5.509692846721415e-02 -5.509692847231605e-02 5.10191e-12 4.08703e-10 2 9.166021094986265e-02 9.166021099745313e-02 4.75905e-11 1.66348e-10 3 -1.531042268638752e+00 -1.531042268601349e+00 3.74027e-11 1.85407e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 1.195693896881024e+00 1.195693896635609e+00 2.45415e-10 2.89406e-09 2 -1.131790923568819e+00 -1.131790923518579e+00 5.02400e-11 3.93295e-10 3 -1.079742512843616e+00 -1.079742512773701e+00 6.99152e-11 3.87954e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 3.755672780466575e-01 3.755672779952118e-01 5.14457e-11 4.93849e-10 2 9.855110845914528e-01 9.855110845759981e-01 1.54546e-11 1.13748e-09 3 6.259393346563522e-01 6.259393345917013e-01 6.46510e-11 4.03046e-09 * ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.576026073021303e+00 -1.576026072960189e+00 6.11136e-11 5.16242e-10 2 -1.634156466633995e+00 -1.634156466509717e+00 1.24278e-10 1.33608e-09 3 5.269752144085758e-01 5.269752144625501e-01 5.39744e-11 4.13053e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.418183660461646e+00 -1.418183660488606e+00 2.69598e-11 2.21234e-10 2 5.728158119960154e-01 5.728158120229713e-01 2.69559e-11 1.48201e-08 * 3 -1.677066020937151e+00 -1.677066020911135e+00 2.60167e-11 1.34907e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 9.429241712793013e-02 9.429241721353473e-02 8.56046e-11 7.27564e-10 2 -1.867433269311362e+00 -1.867433269177172e+00 1.34189e-10 1.92420e-09 3 -1.845125288710879e+00 -1.845125288688810e+00 2.20686e-11 6.89166e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 11, direction = 1: |F_model - F_numer| error = ----------------------- = 2.14157e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Mg | a0 = 4.5229902267456055 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 1.708062409866324e-01 1.708062409878022e-01 1.16979e-12 1.20161e-10 2 1.757356330491121e-01 1.757356330473707e-01 1.74138e-12 9.13477e-11 3 4.264440740716763e-03 4.264440740384800e-03 3.31963e-13 7.10868e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -3.432480139267459e-01 -3.432480139294129e-01 2.66703e-12 6.96006e-10 * 2 2.363534079209950e-01 2.363534079124280e-01 8.56704e-12 4.46416e-09 * 3 -8.625769613307571e-02 -8.625769614389926e-02 1.08236e-11 7.62730e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 5.317733858543754e-01 5.317733858524732e-01 1.90215e-12 4.84377e-10 * 2 -1.466216718752415e-01 -1.466216718823472e-01 7.10570e-12 3.46946e-10 3 3.574459885620133e-02 3.574459886282961e-02 6.62828e-12 2.98687e-11 ----------------------------------------------------------------------------------------------------- 4 Mg 1 8.109949223054130e-02 8.109949225808319e-02 2.75419e-11 2.91211e-09 * 2 3.673601231882559e-01 3.673601231833993e-01 4.85662e-12 5.90143e-11 3 2.139717830367074e-01 2.139717830283372e-01 8.37022e-12 1.11572e-09 * ----------------------------------------------------------------------------------------------------- 5 Mg 1 2.219431887796821e-01 2.219431887978579e-01 1.81758e-11 6.10022e-11 2 1.390894540018741e-01 1.390894540259505e-01 2.40764e-11 1.23080e-10 3 1.549037388752995e-01 1.549037388972912e-01 2.19917e-11 8.36722e-11 ----------------------------------------------------------------------------------------------------- 6 Mg 1 -4.714134610067899e-01 -4.714134610028951e-01 3.89483e-12 7.99990e-11 2 2.682986487460281e-02 2.682986489482498e-02 2.02222e-11 1.47890e-09 * 3 4.237804845860513e-01 4.237804845852819e-01 7.69440e-13 1.32502e-10 ----------------------------------------------------------------------------------------------------- 7 Mg 1 -3.221271477413390e-01 -3.221271477494645e-01 8.12550e-12 7.39221e-11 2 4.605774758026150e-01 4.605774757780060e-01 2.46091e-11 4.40770e-11 3 1.332600079652024e-01 1.332600079661000e-01 8.97615e-13 3.62619e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 3.679381802195293e-01 3.679381801423299e-01 7.71994e-11 3.08279e-10 2 -3.363251045409338e-01 -3.363251045185922e-01 2.23417e-11 7.98103e-10 * 3 -4.715879484279142e-02 -4.715879481332259e-02 2.94688e-11 8.80962e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 4.627718024436904e-01 4.627718024454595e-01 1.76903e-12 1.99189e-11 2 1.464128324813750e-01 1.464128324643257e-01 1.70493e-11 3.86178e-11 3 3.666470374788957e-01 3.666470374860756e-01 7.17998e-12 3.87989e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -9.267453595775264e-02 -9.267453595327950e-02 4.47314e-12 3.26019e-10 2 -4.060137707010109e-01 -4.060137707138201e-01 1.28093e-11 1.45422e-11 3 4.767188410405002e-01 4.767188410374277e-01 3.07254e-12 4.89535e-10 * ----------------------------------------------------------------------------------------------------- 11 Mg 1 -5.034317062011584e-01 -5.034317061103264e-01 9.08320e-11 1.15130e-10 2 5.756319267913069e-01 5.756319266905255e-01 1.00781e-10 1.49292e-10 3 2.569788508306324e-02 2.569788510530914e-02 2.22459e-11 9.78407e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 4.995205553342532e-01 4.995205553426756e-01 8.42248e-12 8.41361e-11 2 -3.597704567304052e-01 -3.597704567068548e-01 2.35504e-11 1.03120e-10 3 -1.194599620835640e-01 -1.194599620777640e-01 5.80000e-12 9.89684e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -7.669147591044986e-01 -7.669147590858585e-01 1.86401e-11 9.01306e-11 2 -8.070389842570083e-01 -8.070389842989883e-01 4.19801e-11 1.28207e-10 3 -7.655740593613412e-01 -7.655740593438463e-01 1.74949e-11 6.38190e-11 ----------------------------------------------------------------------------------------------------- 14 Mg 1 1.496376005059122e-01 1.496376005182079e-01 1.22957e-11 1.90064e-11 2 1.708704832993828e-01 1.708704832976728e-01 1.70997e-12 1.34131e-09 * 3 1.520019406864889e-01 1.520019406761537e-01 1.03353e-11 1.36220e-09 * ----------------------------------------------------------------------------------------------------- 15 Mg 1 5.224309255171977e-01 5.224309255347027e-01 1.75050e-11 4.96903e-12 2 -1.256603263838082e-01 -1.256603263812278e-01 2.58035e-12 6.18827e-11 3 4.264056531491383e-01 4.264056531573656e-01 8.22736e-12 3.20408e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 -2.522083169239258e-01 -2.522083169274795e-01 3.55377e-12 1.54652e-09 * 2 3.887387285124024e-01 3.887387285037065e-01 8.69588e-12 1.08348e-10 3 3.796226691732820e-01 3.796226691678338e-01 5.44825e-12 1.91792e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -4.457256623865737e-04 -4.457256615857529e-04 8.00821e-13 4.88412e-11 2 2.956926479978132e-01 2.956926480006626e-01 2.84939e-12 6.73749e-11 3 3.105921308350854e-01 3.105921308243983e-01 1.06870e-11 9.43429e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -4.818558374078145e-01 -4.818558374057478e-01 2.06668e-12 1.16168e-10 2 1.760761960444151e-01 1.760761960338433e-01 1.05718e-11 3.55589e-11 3 -2.428831918703498e-01 -2.428831918808650e-01 1.05151e-11 6.12358e-09 * ----------------------------------------------------------------------------------------------------- 19 Mg 1 -1.707743680884458e-01 -1.707743680943678e-01 5.92199e-12 1.40828e-10 2 -2.068872086945989e-01 -2.068872086903929e-01 4.20602e-12 1.08008e-10 3 -1.291733160813288e-01 -1.291733160873057e-01 5.97689e-12 1.34286e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 2.893930297868856e-01 2.893930297858876e-01 9.97979e-13 8.76291e-11 2 2.069164547714797e-01 2.069164547920166e-01 2.05369e-11 8.33017e-11 3 -4.501433715560920e-01 -4.501433715685609e-01 1.24689e-11 4.76338e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -4.814472149831188e-02 -4.814472148950692e-02 8.80496e-12 5.23102e-11 2 -5.150835343874247e-01 -5.150835343909099e-01 3.48521e-12 1.42673e-10 3 -7.047056442737816e-01 -7.047056442374556e-01 3.63259e-11 9.49679e-11 ----------------------------------------------------------------------------------------------------- 22 Mg 1 1.446316283428778e-02 1.446316284468522e-02 1.03974e-11 7.11505e-11 2 -8.983777478962721e-02 -8.983777478613865e-02 3.48856e-12 2.94688e-10 3 2.118417222952142e-01 2.118417222773423e-01 1.78720e-11 6.67242e-10 * ----------------------------------------------------------------------------------------------------- 23 Mg 1 -1.852858648847637e-01 -1.852858648909332e-01 6.16954e-12 4.57150e-11 2 2.716418690641662e-01 2.716418690631541e-01 1.01208e-12 3.67256e-11 3 -2.252278441554304e-01 -2.252278441466638e-01 8.76660e-12 9.15522e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 5.437561695454699e-01 5.437561695261036e-01 1.93663e-11 1.25431e-10 2 7.495977056237506e-01 7.495977055620217e-01 6.17290e-11 1.34543e-11 3 6.435097954755066e-01 6.435097954925107e-01 1.70042e-11 3.49049e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 3.652029858563611e-01 3.652029858437131e-01 1.26480e-11 1.93916e-11 2 -2.219953029163886e-01 -2.219953029178435e-01 1.45492e-12 9.70226e-11 3 4.670685255625118e-02 4.670685257563452e-02 1.93833e-11 1.10027e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -2.883044852876531e-01 -2.883044852821770e-01 5.47606e-12 7.68584e-11 2 -2.811262479736554e-01 -2.811262479518179e-01 2.18375e-11 9.94256e-11 3 -1.767030419069695e-01 -1.767030418931685e-01 1.38010e-11 6.43405e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -4.675992680047470e-01 -4.675992680458645e-01 4.11175e-11 9.31652e-11 2 -1.888908435140698e-01 -1.888908435195538e-01 5.48395e-12 1.28988e-10 3 -1.617935209397119e-01 -1.617935209377269e-01 1.98502e-12 1.54380e-10 ----------------------------------------------------------------------------------------------------- 28 Mg 1 4.177465203762943e-01 4.177465203780855e-01 1.79118e-12 6.75571e-10 * 2 -2.779240225802702e-01 -2.779240225786759e-01 1.59422e-12 2.88806e-11 3 -3.139728174148438e-01 -3.139728174285532e-01 1.37093e-11 3.54354e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -4.510950935594124e-01 -4.510950935089924e-01 5.04201e-11 9.74961e-11 2 -3.936671824421161e-01 -3.936671824444310e-01 2.31493e-12 1.75741e-10 3 -6.368994034690144e-01 -6.368994034830787e-01 1.40643e-11 6.57208e-11 ----------------------------------------------------------------------------------------------------- 30 Mg 1 -1.812073016962013e-01 -1.812073016965281e-01 3.26822e-13 2.87725e-11 2 -2.107192860160555e-01 -2.107192860257071e-01 9.65153e-12 6.66310e-11 3 -5.016687436463582e-02 -5.016687432075052e-02 4.38853e-11 7.37983e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 1.680804449964093e-01 1.680804449326328e-01 6.37765e-11 1.20585e-10 2 -8.506617567714211e-02 -8.506617566196979e-02 1.51723e-11 4.56074e-11 3 6.386724535993536e-02 6.386724530132822e-02 5.86071e-11 2.34708e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 2.201669216844247e-01 2.201669216401395e-01 4.42852e-11 7.84012e-11 2 2.651030900562099e-01 2.651030900514764e-01 4.73344e-12 6.81501e-10 * 3 4.058271125939034e-02 4.058271126105392e-02 1.66357e-12 3.27151e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 17, direction = 1: |F_model - F_numer| error = ----------------------- = 1.79667e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Mo | a0 = 4.119255065917971 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 2.732433781320079e+00 2.732433781404386e+00 8.43063e-11 4.07854e-10 2 2.272996905253057e+00 2.272996905372467e+00 1.19410e-10 2.11416e-10 3 1.600312483960182e+00 1.600312483982234e+00 2.20519e-11 5.78546e-10 ----------------------------------------------------------------------------------------------------- 2 Mo 1 -7.002057377354427e-01 -7.002057379300317e-01 1.94589e-10 2.26995e-09 2 -7.913769799775993e-01 -7.913769801227541e-01 1.45155e-10 1.35530e-09 3 3.444390752691905e+00 3.444390752669307e+00 2.25975e-11 8.81180e-11 ----------------------------------------------------------------------------------------------------- 3 Mo 1 -2.442847646030923e+00 -2.442847646264586e+00 2.33664e-10 2.15188e-09 2 2.193851578560034e+00 2.193851578189375e+00 3.70659e-10 2.98510e-09 3 -2.443643926037940e+00 -2.443643925943249e+00 9.46909e-11 4.68353e-10 ----------------------------------------------------------------------------------------------------- 4 Mo 1 2.148022793377591e+00 2.148022793418060e+00 4.04685e-11 9.88274e-09 * 2 -7.785265998569942e-01 -7.785265999378259e-01 8.08317e-11 3.98742e-10 3 1.548455818134823e+00 1.548455818168900e+00 3.40765e-11 2.37350e-10 ----------------------------------------------------------------------------------------------------- 5 Mo 1 2.443157957515950e-01 2.443157956692618e-01 8.23332e-11 5.43407e-10 2 1.987966713653854e+00 1.987966713627453e+00 2.64011e-11 1.86897e-10 3 2.471572472550971e+00 2.471572472576086e+00 2.51146e-11 1.12779e-09 ----------------------------------------------------------------------------------------------------- 6 Mo 1 6.596220145162379e-01 6.596220145226019e-01 6.36402e-12 1.55629e-08 * 2 -1.198658768629730e-01 -1.198658768709381e-01 7.96509e-12 1.01318e-09 3 -1.476592524519160e+00 -1.476592524525165e+00 6.00497e-12 3.40727e-10 ----------------------------------------------------------------------------------------------------- 7 Mo 1 -1.350592576808521e+00 -1.350592576844508e+00 3.59863e-11 2.72038e-10 2 -6.196760009568641e-03 -6.196760075527513e-03 6.59589e-11 1.16225e-09 3 -2.120367085464754e-01 -2.120367085482444e-01 1.76892e-12 7.18022e-10 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -3.999370262953970e+00 -3.999370262796020e+00 1.57951e-10 3.33121e-08 * 2 1.143678344373088e-01 1.143678345819906e-01 1.44682e-10 7.40686e-10 3 1.959231987409515e+00 1.959231987536415e+00 1.26900e-10 1.01766e-09 ----------------------------------------------------------------------------------------------------- 9 Mo 1 3.566187165522815e+00 3.566187165685591e+00 1.62776e-10 9.10988e-10 2 9.398940008164415e-01 9.398940007798227e-01 3.66188e-11 7.06192e-10 3 2.094906950533672e+00 2.094906950503908e+00 2.97637e-11 1.50648e-10 ----------------------------------------------------------------------------------------------------- 10 Mo 1 -9.117309484216247e-01 -9.117309483845338e-01 3.70909e-11 1.80010e-09 2 -3.464101182395968e+00 -3.464101182329820e+00 6.61480e-11 2.75924e-10 3 3.610327302624877e+00 3.610327302513945e+00 1.10932e-10 1.01180e-10 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -2.169168117754713e+00 -2.169168117779528e+00 2.48148e-11 6.23204e-11 2 -1.146923427856587e+00 -1.146923427905063e+00 4.84763e-11 8.28737e-10 3 -2.953819388525615e+00 -2.953819388783558e+00 2.57942e-10 5.48173e-10 ----------------------------------------------------------------------------------------------------- 12 Mo 1 3.167903902452241e+00 3.167903902414740e+00 3.75007e-11 1.21607e-10 2 -3.202554108949890e+00 -3.202554108913598e+00 3.62919e-11 1.98417e-09 3 6.177297246903638e-01 6.177297246926613e-01 2.29750e-12 5.99969e-10 ----------------------------------------------------------------------------------------------------- 13 Mo 1 -7.137442922943158e-01 -7.137442922125510e-01 8.17648e-11 3.50613e-10 2 1.806081739976273e+00 1.806081739995252e+00 1.89782e-11 1.89693e-10 3 1.085432514805798e+00 1.085432514756812e+00 4.89859e-11 4.17576e-10 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -1.755022403579984e+00 -1.755022403504871e+00 7.51128e-11 6.09106e-11 2 -1.409056592656301e+00 -1.409056592570004e+00 8.62976e-11 5.58958e-10 3 1.881375135137272e+00 1.881375135085806e+00 5.14659e-11 8.47526e-10 ----------------------------------------------------------------------------------------------------- 15 Mo 1 -6.475362000032832e-01 -6.475361999173534e-01 8.59297e-11 1.55802e-09 2 1.091754182344680e+00 1.091754182247582e+00 9.70983e-11 4.34865e-10 3 -2.529272661475181e-01 -2.529272660707070e-01 7.68111e-11 4.77748e-10 ----------------------------------------------------------------------------------------------------- 16 Mo 1 1.439956613546116e+00 1.439956613524547e+00 2.15687e-11 9.57707e-10 2 -5.691562727173729e-01 -5.691562727552325e-01 3.78596e-11 6.67559e-09 * 3 -2.186889438760090e+00 -2.186889438781003e+00 2.09126e-11 4.37165e-10 ----------------------------------------------------------------------------------------------------- 17 Mo 1 1.606339028056658e+00 1.606339028136192e+00 7.95346e-11 1.47979e-09 2 2.280809606405831e+00 2.280809606422415e+00 1.65845e-11 9.19649e-10 3 -3.687438346822581e-01 -3.687438347999447e-01 1.17687e-10 1.49298e-10 ----------------------------------------------------------------------------------------------------- 18 Mo 1 1.062256115071250e+00 1.062256115266934e+00 1.95683e-10 2.79996e-10 2 6.053535656460209e-01 6.053535657914620e-01 1.45441e-10 2.08600e-10 3 -1.282140663886848e+00 -1.282140663879598e+00 7.24931e-12 2.74987e-10 ----------------------------------------------------------------------------------------------------- 19 Mo 1 4.211298802939968e-01 4.211298804366145e-01 1.42618e-10 6.88728e-10 2 2.429135746421542e+00 2.429135746484918e+00 6.33764e-11 4.08316e-10 3 -1.504683812848113e+00 -1.504683812785886e+00 6.22262e-11 9.22892e-10 ----------------------------------------------------------------------------------------------------- 20 Mo 1 1.938883272310580e+00 1.938883272385449e+00 7.48697e-11 1.51116e-09 2 2.010342256281029e-01 2.010342255321331e-01 9.59698e-11 7.70560e-10 3 -2.698145658703647e+00 -2.698145658681616e+00 2.20317e-11 4.91255e-09 * ----------------------------------------------------------------------------------------------------- 21 Mo 1 2.317805882117698e+00 2.317805882153384e+00 3.56861e-11 2.07901e-08 * 2 2.093032698266411e+00 2.093032698286674e+00 2.02629e-11 4.51283e-10 3 2.969175749941380e+00 2.969175750300826e+00 3.59446e-10 1.43208e-09 ----------------------------------------------------------------------------------------------------- 22 Mo 1 -1.432182665095558e+00 -1.432182665100302e+00 4.74332e-12 7.67943e-11 2 -1.514760121432201e+00 -1.514760121449995e+00 1.77938e-11 3.48187e-10 3 1.166125087072682e+00 1.166125087148284e+00 7.56015e-11 1.08780e-09 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -1.995817604503947e+00 -1.995817604326020e+00 1.77927e-10 1.04991e-09 2 2.302815530979096e+00 2.302815530983555e+00 4.45910e-12 5.19952e-10 3 -2.601675585625350e+00 -2.601675585761083e+00 1.35733e-10 4.17002e-10 ----------------------------------------------------------------------------------------------------- 24 Mo 1 -1.341324842412719e+00 -1.341324842444404e+00 3.16849e-11 1.38032e-09 2 -1.539423645900041e+00 -1.539423645917797e+00 1.77562e-11 1.08726e-09 3 -2.223838142435406e+00 -2.223838142804097e+00 3.68691e-10 6.87976e-10 ----------------------------------------------------------------------------------------------------- 25 Mo 1 2.443159008191011e+00 2.443159008265907e+00 7.48961e-11 2.45557e-10 2 2.089103836324425e+00 2.089103836534581e+00 2.10156e-10 5.28821e-10 3 1.751974355612713e+00 1.751974355664860e+00 5.21467e-11 5.18035e-09 * ----------------------------------------------------------------------------------------------------- 26 Mo 1 -2.501703660865633e+00 -2.501703660834167e+00 3.14655e-11 3.86371e-10 2 -1.839613258101240e+00 -1.839613258077579e+00 2.36609e-11 1.13490e-09 3 -1.248392021804082e+00 -1.248392021821558e+00 1.74760e-11 2.66357e-10 ----------------------------------------------------------------------------------------------------- 27 Mo 1 -1.533134776542757e+00 -1.533134776533841e+00 8.91620e-12 7.41256e-10 2 -1.057762085237995e+00 -1.057762085116472e+00 1.21523e-10 6.08606e-10 3 -9.900551213915523e-01 -9.900551214366762e-01 4.51239e-11 4.97572e-10 ----------------------------------------------------------------------------------------------------- 28 Mo 1 1.593380102513626e+00 1.593380102459957e+00 5.36691e-11 1.58352e-09 2 -1.786021023982640e+00 -1.786021023928431e+00 5.42091e-11 8.07734e-11 3 -2.226498886085463e+00 -2.226498886035840e+00 4.96225e-11 1.22134e-09 ----------------------------------------------------------------------------------------------------- 29 Mo 1 -5.718075728695264e-01 -5.718075728949804e-01 2.54540e-11 8.67458e-10 2 -1.487529847231557e+00 -1.487529847191853e+00 3.97042e-11 1.48535e-09 3 -5.412611636750746e-01 -5.412611635641315e-01 1.10943e-10 3.07961e-09 ----------------------------------------------------------------------------------------------------- 30 Mo 1 -1.679945638837426e+00 -1.679945638802983e+00 3.44429e-11 9.85672e-10 2 -7.116166340023378e-01 -7.116166340101778e-01 7.84006e-12 5.88536e-10 3 5.371095025964330e-01 5.371095026518264e-01 5.53935e-11 5.97607e-10 ----------------------------------------------------------------------------------------------------- 31 Mo 1 -7.097933493538252e-01 -7.097933493378565e-01 1.59687e-11 1.06082e-08 * 2 -1.242308240584171e-01 -1.242308240309364e-01 2.74807e-11 1.28548e-10 3 -5.339377077215467e-01 -5.339377077668717e-01 4.53250e-11 2.60100e-10 ----------------------------------------------------------------------------------------------------- 32 Mo 1 1.114532941022675e+00 1.114532940816260e+00 2.06415e-10 1.30675e-10 2 -8.594829234833978e-01 -8.594829235199760e-01 3.65782e-11 8.90051e-11 3 -9.928379863664447e-01 -9.928379864101659e-01 4.37211e-11 1.24416e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 7, direction = 2: |F_model - F_numer| error = ----------------------- = 1.06441e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ni | a0 = 3.519618034362793 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.239244240029528e+00 1.239244240008047e+00 2.14810e-11 2.14392e-10 2 1.319879562135306e+00 1.319879562131764e+00 3.54161e-12 2.70454e-10 3 1.327571744925689e+00 1.327571744996792e+00 7.11029e-11 8.75495e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -7.796251014460327e-01 -7.796251014827016e-01 3.66689e-11 3.46046e-10 2 -1.408920107973985e+00 -1.408920107904867e+00 6.91176e-11 4.45766e-10 3 4.320820576290571e-01 4.320820576629222e-01 3.38651e-11 7.40256e-09 * ----------------------------------------------------------------------------------------------------- 3 Ni 1 -2.770719142255369e+00 -2.770719142244663e+00 1.07065e-11 1.32016e-10 2 -1.342428956308717e+00 -1.342428956351903e+00 4.31863e-11 1.11680e-10 3 4.262757690949662e-01 4.262757691372066e-01 4.22403e-11 3.75649e-09 * ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.153762434617295e+00 -3.153762434611145e+00 6.14930e-12 4.57101e-10 2 -2.780320673313907e+00 -2.780320673410929e+00 9.70224e-11 3.90510e-10 3 -8.739624262802717e-01 -8.739624262706955e-01 9.57612e-12 4.42049e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 1.108295180260780e-01 1.108295180150489e-01 1.10291e-11 1.63915e-09 2 -1.453390290023989e+00 -1.453390289964993e+00 5.89966e-11 4.81108e-10 3 -1.607852763950762e+00 -1.607852763872234e+00 7.85274e-11 2.74560e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.179991111265835e-01 1.179991110543211e-01 7.22624e-11 4.56677e-09 * 2 6.888856144942572e-01 6.888856144917014e-01 2.55584e-12 3.59649e-09 * 3 4.526682994003904e-01 4.526682995053994e-01 1.05009e-10 1.49538e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 9.335004973805142e-01 9.335004973524598e-01 2.80544e-11 1.72450e-10 2 7.296761429528431e-01 7.296761429223858e-01 3.04573e-11 4.33779e-10 3 -1.377674042458873e+00 -1.377674042417425e+00 4.14486e-11 1.87996e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 3.229083728402518e+00 3.229083728369494e+00 3.30238e-11 7.21071e-10 2 3.525155479052476e+00 3.525155479086797e+00 3.43210e-11 6.94126e-09 * 3 -3.024065982448350e-01 -3.024065983035683e-01 5.87333e-11 5.42181e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -2.590345676510054e+00 -2.590345676497753e+00 1.23013e-11 3.54585e-10 2 -3.125716341004130e+00 -3.125716341000112e+00 4.01812e-12 1.44778e-10 3 -5.982403522225714e-01 -5.982403522447605e-01 2.21890e-11 3.99700e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 2.910988008320289e+00 2.910988008360752e+00 4.04636e-11 3.96095e-10 2 2.519089048319820e+00 2.519089048430742e+00 1.10922e-10 5.79764e-10 3 -8.542536719882449e-01 -8.542536720237106e-01 3.54657e-11 2.02585e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 3.700112822278353e+00 3.700112822338882e+00 6.05294e-11 3.67408e-10 2 5.250226498991684e+00 5.250226499020443e+00 2.87592e-11 9.32355e-10 3 -1.720218548844847e+00 -1.720218548838358e+00 6.48970e-12 2.04798e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -5.514084556382044e-01 -5.514084556743296e-01 3.61252e-11 4.74855e-11 2 8.134008729166176e-01 8.134008729188783e-01 2.26075e-12 2.82050e-10 3 2.633246832214921e+00 2.633246832233263e+00 1.83418e-11 3.99505e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 2.225111286863287e+00 2.225111286892520e+00 2.92331e-11 5.73562e-09 * 2 -4.048726060842251e-02 -4.048726086029932e-02 2.51877e-10 3.23092e-10 3 8.378247855462716e-01 8.378247855625259e-01 1.62543e-11 5.71443e-09 * ----------------------------------------------------------------------------------------------------- 14 Ni 1 -8.455797400519455e-01 -8.455797400727538e-01 2.08084e-11 4.53943e-09 * 2 -1.322326079620895e+00 -1.322326079640699e+00 1.98046e-11 1.04803e-09 3 8.879210000645762e-01 8.879210000585035e-01 6.07270e-12 1.10856e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -1.509184429483485e+00 -1.509184429439691e+00 4.37939e-11 2.25558e-10 2 6.527634453283037e-01 6.527634453517372e-01 2.34336e-11 3.73997e-10 3 9.121885605122746e-01 9.121885604800449e-01 3.22297e-11 4.20495e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 3.312174057302980e-01 3.312174056845031e-01 4.57949e-11 1.00941e-10 2 -1.062116929793434e+00 -1.062116929744160e+00 4.92739e-11 7.80452e-10 3 6.031306959984956e-01 6.031306960141640e-01 1.56685e-11 9.05905e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 9.814941194473656e-01 9.814941194344926e-01 1.28730e-11 5.04130e-11 2 7.542597658575534e-01 7.542597659168456e-01 5.92922e-11 3.39129e-10 3 -1.527199135462078e-01 -1.527199134785518e-01 6.76561e-11 3.02483e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.097968601103861e+00 -1.097968601061898e+00 4.19638e-11 2.48585e-10 2 -2.531200760980585e+00 -2.531200761133846e+00 1.53261e-10 9.69296e-11 3 4.873060408225296e+00 4.873060408110973e+00 1.14323e-10 1.08260e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 3.741995419390005e-01 3.741995419152887e-01 2.37118e-11 4.47923e-10 2 1.542687050872018e+00 1.542687050964156e+00 9.21381e-11 2.82994e-10 3 -1.474732562236688e+00 -1.474732562138951e+00 9.77376e-11 2.57570e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 1.316337713833161e+00 1.316337713892959e+00 5.97979e-11 2.17720e-10 2 -1.706385980569740e-01 -1.706385980744210e-01 1.74470e-11 1.46428e-10 3 -7.663359167666008e-01 -7.663359167908536e-01 2.42527e-11 2.87632e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -4.603731866088586e+00 -4.603731866099700e+00 1.11138e-11 5.13666e-10 2 2.653901274579799e-01 2.653901274520591e-01 5.92076e-12 2.30670e-09 3 -1.133824628817042e+00 -1.133824628805070e+00 1.19726e-11 3.75318e-11 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.412377899502264e-01 4.412377899318425e-01 1.83839e-11 3.41097e-09 * 2 -1.475031746492999e+00 -1.475031746483491e+00 9.50773e-12 2.96806e-10 3 -1.256596330932299e+00 -1.256596330939361e+00 7.06257e-12 2.40538e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 1.838314983488341e+00 1.838314983522629e+00 3.42879e-11 2.66931e-10 2 9.203186233720868e-01 9.203186233710140e-01 1.07281e-12 2.36577e-09 3 1.873826791283469e+00 1.873826791268182e+00 1.52867e-11 1.20408e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 3.534726011590667e+00 3.534726011572788e+00 1.78786e-11 5.41145e-10 2 -5.294742992564516e+00 -5.294742992563947e+00 5.69322e-13 6.10829e-10 3 2.337728565072630e-01 2.337728565519814e-01 4.47184e-11 2.74952e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 4.458919460253447e-01 4.458919459493617e-01 7.59830e-11 2.97981e-10 2 -6.890261553322442e+00 -6.890261553222728e+00 9.97140e-11 1.04391e-09 3 -6.408562340755807e+00 -6.408562340798990e+00 4.31823e-11 2.47462e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -2.431355045180300e+00 -2.431355045181787e+00 1.48681e-12 6.94670e-10 2 1.546756693468931e-02 1.546756675959820e-02 1.75091e-10 3.26315e-10 3 -3.124325060821080e+00 -3.124325060845940e+00 2.48606e-11 1.89332e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -5.007411802698751e+00 -5.007411802696176e+00 2.57572e-12 6.78700e-10 2 2.985583892692202e+00 2.985583892738187e+00 4.59854e-11 3.99198e-10 3 5.270488573243907e-01 5.270488572522406e-01 7.21501e-11 2.87470e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 7.082040764247632e-02 7.082040763840773e-02 4.06859e-12 7.68190e-09 * 2 6.174826442113215e+00 6.174826442023762e+00 8.94529e-11 1.09628e-09 3 5.426931928187360e+00 5.426931928191177e+00 3.81650e-12 3.05920e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -4.522422720335938e+00 -4.522422720257092e+00 7.88463e-11 2.59717e-10 2 -2.171848434246479e+00 -2.171848434175200e+00 7.12790e-11 1.85859e-10 3 -7.360822316881054e+00 -7.360822316984561e+00 1.03507e-10 3.29135e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 8.628147150806457e-01 8.628147152374626e-01 1.56817e-10 5.63309e-09 * 2 2.750398341558466e+00 2.750398341565239e+00 6.77325e-12 1.40084e-10 3 -2.652026853501889e+00 -2.652026853563735e+00 6.18461e-11 2.07972e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 4.061166987994866e+00 4.061166988019918e+00 2.50520e-11 9.36797e-11 2 -2.452315967197823e+00 -2.452315967219196e+00 2.13731e-11 4.25739e-10 3 6.191413468347147e+00 6.191413468347887e+00 7.39853e-13 3.93493e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.138424180260277e+00 1.138424180180192e+00 8.00846e-11 9.38152e-11 2 2.613738216459780e+00 2.613738216565866e+00 1.06086e-10 1.23290e-10 3 4.025590272987507e+00 4.025590272984715e+00 2.79154e-12 7.44469e-09 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 26, direction = 2: |F_model - F_numer| error = ----------------------- = 1.13199e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pb | a0 = 4.949355697631842 | (Configuration in file "config-Pb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pb 1 5.445486773215709e-01 5.445486773211995e-01 3.71370e-13 1.57485e-10 2 5.066635126572523e-01 5.066635126542515e-01 3.00082e-12 5.01653e-11 3 5.042080267264927e-01 5.042080267153811e-01 1.11116e-11 8.22032e-11 ----------------------------------------------------------------------------------------------------- 2 Pb 1 -1.893265797187345e-01 -1.893265797227837e-01 4.04918e-12 1.63903e-10 2 -1.351954735278849e-01 -1.351954735305704e-01 2.68555e-12 3.94181e-10 3 5.255826364894178e-02 5.255826365562805e-02 6.68627e-12 1.40667e-09 * ----------------------------------------------------------------------------------------------------- 3 Pb 1 -1.574623135916203e-01 -1.574623135864237e-01 5.19665e-12 4.59652e-11 2 2.293398671922504e-01 2.293398672148368e-01 2.25864e-11 2.93107e-11 3 -7.195383550289809e-02 -7.195383546924133e-02 3.36568e-11 2.39534e-11 ----------------------------------------------------------------------------------------------------- 4 Pb 1 1.849652263109677e-01 1.849652263067362e-01 4.23148e-12 9.22833e-11 2 -8.062356057868305e-01 -8.062356057860655e-01 7.65055e-13 8.25686e-11 3 6.009177129550960e-01 6.009177129521447e-01 2.95131e-12 4.99704e-10 ----------------------------------------------------------------------------------------------------- 5 Pb 1 1.640629245945111e-01 1.640629245834171e-01 1.10939e-11 9.44949e-10 2 4.435273755643149e-01 4.435273755781065e-01 1.37915e-11 2.37391e-10 3 4.694502649885207e-01 4.694502650110610e-01 2.25403e-11 4.60260e-11 ----------------------------------------------------------------------------------------------------- 6 Pb 1 -5.290562914709331e-01 -5.290562914867141e-01 1.57809e-11 3.96686e-11 2 -1.204790658847394e-01 -1.204790658765022e-01 8.23723e-12 3.39789e-10 3 6.403332813845667e-01 6.403332813815555e-01 3.01115e-12 5.86893e-11 ----------------------------------------------------------------------------------------------------- 7 Pb 1 -6.697146122552181e-01 -6.697146122538000e-01 1.41809e-12 7.96220e-11 2 6.486145944328858e-01 6.486145944327266e-01 1.59206e-13 2.36963e-11 3 -4.503691592957976e-02 -4.503691591103882e-02 1.85409e-11 2.35708e-10 ----------------------------------------------------------------------------------------------------- 8 Pb 1 5.671126329805503e-01 5.671126330058595e-01 2.53092e-11 2.34524e-10 2 -8.290922884165194e-01 -8.290922883631813e-01 5.33381e-11 1.75878e-10 3 -6.537259544646747e-01 -6.537259544400471e-01 2.46276e-11 2.67179e-11 ----------------------------------------------------------------------------------------------------- 9 Pb 1 2.168557083401895e-01 2.168557083571680e-01 1.69786e-11 5.64698e-10 2 5.065101525083632e-01 5.065101524762198e-01 3.21434e-11 9.26729e-11 3 -3.627138030148661e-01 -3.627138030214186e-01 6.55254e-12 5.71757e-11 ----------------------------------------------------------------------------------------------------- 10 Pb 1 -1.177656318170231e-01 -1.177656318060064e-01 1.10167e-11 1.13113e-10 2 -2.301627423471423e-01 -2.301627423414984e-01 5.64382e-12 1.34918e-11 3 4.141692529298516e-01 4.141692529599630e-01 3.01114e-11 3.55315e-10 ----------------------------------------------------------------------------------------------------- 11 Pb 1 1.489864434312171e-01 1.489864433980628e-01 3.31543e-11 7.45952e-11 2 8.660362879963548e-02 8.660362880029164e-02 6.56156e-13 1.40987e-11 3 4.456537071320738e-01 4.456537071502576e-01 1.81838e-11 1.05809e-10 ----------------------------------------------------------------------------------------------------- 12 Pb 1 2.153354088062122e-01 2.153354088013372e-01 4.87504e-12 1.53294e-10 2 -1.741320850350672e-01 -1.741320850404055e-01 5.33826e-12 1.28838e-10 3 3.056913130726417e-02 3.056913129400381e-02 1.32604e-11 4.70659e-10 ----------------------------------------------------------------------------------------------------- 13 Pb 1 3.207493568946603e-01 3.207493568996547e-01 4.99445e-12 1.56676e-10 2 -1.793544488694325e-01 -1.793544488984995e-01 2.90670e-11 3.33789e-10 3 -6.475304581169913e-01 -6.475304581222475e-01 5.25624e-12 1.24943e-10 ----------------------------------------------------------------------------------------------------- 14 Pb 1 -4.929324301595651e-01 -4.929324301661405e-01 6.57541e-12 9.51712e-11 2 -4.996423158136756e-01 -4.996423158124152e-01 1.26033e-12 1.40587e-10 3 4.620593242406873e-01 4.620593242313685e-01 9.31882e-12 7.35223e-11 ----------------------------------------------------------------------------------------------------- 15 Pb 1 5.058763155605660e-01 5.058763155832889e-01 2.27229e-11 6.28622e-11 2 -3.778117390459227e-02 -3.778117394098793e-02 3.63957e-11 6.72861e-11 3 -3.907692362396136e-01 -3.907692362065853e-01 3.30282e-11 1.78687e-10 ----------------------------------------------------------------------------------------------------- 16 Pb 1 -2.183547816313206e-01 -2.183547816405351e-01 9.21452e-12 1.95653e-10 2 4.170552355219893e-01 4.170552355411946e-01 1.92053e-11 7.99324e-11 3 6.166722724922154e-02 6.166722724679530e-02 2.42624e-12 1.68870e-10 ----------------------------------------------------------------------------------------------------- 17 Pb 1 6.296663826713134e-01 6.296663826734117e-01 2.09832e-12 3.18052e-10 2 5.710190322479258e-01 5.710190322659457e-01 1.80199e-11 3.33487e-11 3 5.980061808017582e-02 5.980061805905050e-02 2.11253e-11 7.07885e-11 ----------------------------------------------------------------------------------------------------- 18 Pb 1 -9.359099371119516e-01 -9.359099370763860e-01 3.55656e-11 1.01166e-10 2 -8.924708865779483e-02 -8.924708864697534e-02 1.08195e-11 7.42831e-10 3 6.881558231066141e-01 6.881558231002433e-01 6.37079e-12 8.49550e-11 ----------------------------------------------------------------------------------------------------- 19 Pb 1 1.734402986494339e-02 1.734402986507134e-02 1.27950e-13 7.09116e-11 2 5.030953756672730e-01 5.030953756699303e-01 2.65732e-12 3.35660e-10 3 -6.074051776203541e-01 -6.074051776352011e-01 1.48470e-11 8.15600e-10 ----------------------------------------------------------------------------------------------------- 20 Pb 1 5.179720395855240e-01 5.179720395700342e-01 1.54897e-11 1.72866e-11 2 -4.522309629593148e-02 -4.522309629236525e-02 3.56622e-12 8.61439e-11 3 -5.793813751625915e-01 -5.793813751671736e-01 4.58211e-12 4.98095e-11 ----------------------------------------------------------------------------------------------------- 21 Pb 1 7.172524313293174e-02 7.172524312256282e-02 1.03689e-11 4.39150e-11 2 2.187188783877121e-01 2.187188783853616e-01 2.35051e-12 1.05439e-09 3 -1.005801364148115e-01 -1.005801364037516e-01 1.10600e-11 1.28144e-10 ----------------------------------------------------------------------------------------------------- 22 Pb 1 2.175486753166525e-01 2.175486753153172e-01 1.33521e-12 9.62353e-11 2 -8.190757099840357e-01 -8.190757099978442e-01 1.38085e-11 7.36109e-10 3 -3.357783299357419e-01 -3.357783299544367e-01 1.86948e-11 1.12871e-09 * ----------------------------------------------------------------------------------------------------- 23 Pb 1 -3.853124714515033e-01 -3.853124714478526e-01 3.65069e-12 6.29491e-10 2 4.188894766657177e-01 4.188894766248949e-01 4.08228e-11 1.77754e-10 3 -3.523739279253184e-01 -3.523739279199032e-01 5.41517e-12 4.89148e-10 ----------------------------------------------------------------------------------------------------- 24 Pb 1 -2.432644247415199e-01 -2.432644247675788e-01 2.60590e-11 1.04972e-10 2 -2.889691758715308e-01 -2.889691758432416e-01 2.82891e-11 5.55209e-11 3 1.446243485585403e-01 1.446243485648528e-01 6.31253e-12 9.01621e-11 ----------------------------------------------------------------------------------------------------- 25 Pb 1 3.829588135369119e-01 3.829588135512101e-01 1.42983e-11 3.19841e-11 2 -6.187704376904964e-02 -6.187704376800995e-02 1.03969e-12 4.76692e-10 3 1.220079390733136e-01 1.220079390840747e-01 1.07611e-11 2.65725e-10 ----------------------------------------------------------------------------------------------------- 26 Pb 1 -1.823783871514960e-01 -1.823783871500360e-01 1.45997e-12 1.66777e-10 2 -4.013288807849816e-01 -4.013288808020188e-01 1.70373e-11 4.46089e-11 3 -5.357027703136924e-02 -5.357027705422242e-02 2.28532e-11 8.10352e-10 ----------------------------------------------------------------------------------------------------- 27 Pb 1 -4.311920440316164e-01 -4.311920440133379e-01 1.82785e-11 1.27297e-10 2 -3.405512914493386e-01 -3.405512914445608e-01 4.77779e-12 5.24109e-10 3 -4.094563212085918e-01 -4.094563212065787e-01 2.01306e-12 3.15822e-10 ----------------------------------------------------------------------------------------------------- 28 Pb 1 5.237078534862299e-01 5.237078535122575e-01 2.60275e-11 6.76273e-10 2 -4.698398798170165e-01 -4.698398798283991e-01 1.13826e-11 1.50046e-10 3 -4.315926794658364e-01 -4.315926794603391e-01 5.49727e-12 3.98281e-11 ----------------------------------------------------------------------------------------------------- 29 Pb 1 -1.138941327910594e+00 -1.138941327945360e+00 3.47669e-11 1.28797e-10 2 5.953535776377407e-01 5.953535776863926e-01 4.86520e-11 6.94597e-11 3 -1.077604345013348e-01 -1.077604345350215e-01 3.36867e-11 2.03318e-10 ----------------------------------------------------------------------------------------------------- 30 Pb 1 -8.384650435652780e-02 -8.384650434758457e-02 8.94322e-12 4.44851e-11 2 3.108439012746705e-01 3.108439012632119e-01 1.14586e-11 6.25377e-10 3 -1.990885762898062e-01 -1.990885762919818e-01 2.17554e-12 1.12142e-10 ----------------------------------------------------------------------------------------------------- 31 Pb 1 2.315960991251203e-01 2.315960991145896e-01 1.05307e-11 2.74620e-10 2 1.242989026480934e-01 1.242989026232015e-01 2.48918e-11 1.46305e-10 3 9.679265823878493e-01 9.679265823900487e-01 2.19935e-12 6.66358e-11 ----------------------------------------------------------------------------------------------------- 32 Pb 1 3.144459064395514e-01 3.144459063905972e-01 4.89542e-11 3.19076e-10 2 -5.234614499026179e-02 -5.234614498164934e-02 8.61244e-12 6.51930e-11 3 -3.153840649448298e-01 -3.153840649352391e-01 9.59066e-12 3.13291e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 15, direction = 2: |F_model - F_numer| error = ----------------------- = 9.63328e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pd | a0 = 3.8903560638427734 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 -8.439884915158543e-01 -8.439884915325996e-01 1.67453e-11 2.08069e-10 2 -1.221670233450204e+00 -1.221670233449884e+00 3.20410e-13 5.83795e-11 3 -7.310921081857684e-01 -7.310921081836701e-01 2.09832e-12 1.59711e-10 ----------------------------------------------------------------------------------------------------- 2 Pd 1 1.268293906816999e+00 1.268293906778475e+00 3.85239e-11 1.24160e-10 2 1.005416021327321e+00 1.005416021294143e+00 3.31772e-11 2.48576e-10 3 4.466191438615100e-01 4.466191438630942e-01 1.58423e-12 5.06093e-11 ----------------------------------------------------------------------------------------------------- 3 Pd 1 1.381439413640667e+00 1.381439413657376e+00 1.67084e-11 1.35162e-10 2 5.865255274995764e-01 5.865255275391242e-01 3.95478e-11 3.45273e-10 3 6.953526871384978e-01 6.953526871700212e-01 3.15233e-11 4.27393e-09 * ----------------------------------------------------------------------------------------------------- 4 Pd 1 -1.276413412121940e+00 -1.276413412130103e+00 8.16258e-12 3.14712e-10 2 2.680640894464006e-01 2.680640894500742e-01 3.67356e-12 4.18873e-10 3 6.503065559531950e-01 6.503065560235568e-01 7.03618e-11 3.95723e-10 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -2.148180110189593e+00 -2.148180110242324e+00 5.27312e-11 5.91944e-11 2 1.580689253539933e-01 1.580689253810806e-01 2.70873e-11 4.91325e-10 3 -1.191618842658058e+00 -1.191618842584398e+00 7.36600e-11 1.52980e-10 ----------------------------------------------------------------------------------------------------- 6 Pd 1 1.343155272397332e+00 1.343155272363681e+00 3.36513e-11 4.87774e-10 2 8.283319966300756e-01 8.283319966162798e-01 1.37959e-11 3.25213e-10 3 -1.849225367501431e+00 -1.849225367526982e+00 2.55513e-11 1.04825e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 1.270096044635769e+00 1.270096044609768e+00 2.60010e-11 3.41807e-09 * 2 -7.459872604793915e-01 -7.459872605014057e-01 2.20143e-11 6.63520e-09 * 3 2.513924190638015e+00 2.513924190635538e+00 2.47713e-12 3.89195e-10 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -4.023787370952237e+00 -4.023787371044210e+00 9.19727e-11 2.25078e-10 2 -1.579904634612097e+00 -1.579904634665624e+00 5.35270e-11 1.59192e-08 * 3 3.298939156393419e+00 3.298939156427090e+00 3.36708e-11 1.95612e-10 ----------------------------------------------------------------------------------------------------- 9 Pd 1 1.348715352010816e+00 1.348715351985455e+00 2.53606e-11 4.90852e-10 2 -2.123006536143626e-01 -2.123006536106274e-01 3.73523e-12 2.07440e-10 3 1.157388823847890e+00 1.157388823891158e+00 4.32683e-11 2.32691e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -3.595943938700418e-01 -3.595943938497728e-01 2.02690e-11 4.90624e-10 2 -7.814772037135665e-01 -7.814772036665630e-01 4.70035e-11 2.46146e-10 3 1.232177412892923e+00 1.232177412899710e+00 6.78768e-12 1.50610e-09 ----------------------------------------------------------------------------------------------------- 11 Pd 1 1.446286965400498e+00 1.446286965402231e+00 1.73328e-12 5.25374e-10 2 1.503266873063974e+00 1.503266873062861e+00 1.11244e-12 3.95811e-10 3 -5.870986020330909e-01 -5.870986020502671e-01 1.71761e-11 4.16878e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 1.120894673493814e+00 1.120894673525384e+00 3.15701e-11 3.05647e-10 2 -3.231064132087758e-01 -3.231064131587166e-01 5.00591e-11 1.73087e-10 3 -7.296571066109392e-01 -7.296571065991045e-01 1.18346e-11 3.29613e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 3.476066712726177e-01 3.476066713415916e-01 6.89739e-11 3.87451e-10 2 1.416769969168138e+00 1.416769969138435e+00 2.97034e-11 9.97584e-09 * 3 -7.358544440771859e-01 -7.358544440041433e-01 7.30426e-11 5.54133e-11 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -1.136915434063467e+00 -1.136915434066176e+00 2.70894e-12 1.85610e-10 2 -1.009708724394974e+00 -1.009708724377589e+00 1.73852e-11 8.93059e-11 3 1.109487459587961e+00 1.109487459636079e+00 4.81175e-11 1.47654e-09 ----------------------------------------------------------------------------------------------------- 15 Pd 1 2.978341527676998e+00 2.978341527654114e+00 2.28839e-11 1.02531e-08 * 2 1.319137828062233e+00 1.319137828072586e+00 1.03526e-11 1.10379e-08 * 3 -1.589570720285403e+00 -1.589570720314623e+00 2.92197e-11 7.18235e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -1.264152160337207e+00 -1.264152160309161e+00 2.80462e-11 2.38719e-10 2 -4.774851779321487e-01 -4.774851779381873e-01 6.03867e-12 1.47607e-10 3 -1.350463101937962e+00 -1.350463101936964e+00 9.97646e-13 3.71005e-10 ----------------------------------------------------------------------------------------------------- 17 Pd 1 8.303872565108207e-01 8.303872565207489e-01 9.92817e-12 4.92391e-09 * 2 1.144223105778652e+00 1.144223105767011e+00 1.16416e-11 2.95495e-10 3 1.190474332030357e-01 1.190474332735085e-01 7.04728e-11 2.79683e-10 ----------------------------------------------------------------------------------------------------- 18 Pd 1 1.038983750509918e+00 1.038983750489713e+00 2.02049e-11 4.82049e-09 * 2 -1.393000938734724e-01 -1.393000940416136e-01 1.68141e-10 3.24050e-10 3 1.272825677237695e+00 1.272825677129332e+00 1.08362e-10 9.09304e-11 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -2.109176346273820e+00 -2.109176346209067e+00 6.47535e-11 4.10099e-11 2 8.201218915266523e-01 8.201218915766186e-01 4.99664e-11 1.03197e-10 3 8.477596098366743e-01 8.477596098193364e-01 1.73379e-11 2.52997e-09 * ----------------------------------------------------------------------------------------------------- 20 Pd 1 1.381468680690360e+00 1.381468680733191e+00 4.28313e-11 1.45727e-10 2 1.945087318941480e-01 1.945087318443740e-01 4.97740e-11 1.64778e-09 3 -1.444819306829972e+00 -1.444819306737630e+00 9.23419e-11 3.49876e-10 ----------------------------------------------------------------------------------------------------- 21 Pd 1 1.222981953610105e+00 1.222981953584704e+00 2.54001e-11 1.07969e-10 2 -5.013801888577632e-02 -5.013801888698599e-02 1.20967e-12 3.45466e-10 3 -2.878510933944983e+00 -2.878510933930311e+00 1.46727e-11 8.28846e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 1.144460438230301e+00 1.144460438232787e+00 2.48690e-12 5.18451e-10 2 1.392825225999894e+00 1.392825226013229e+00 1.33347e-11 2.36932e-10 3 -3.063880846693183e+00 -3.063880846685842e+00 7.34124e-12 1.09341e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -2.530320132385039e-01 -2.530320131546929e-01 8.38110e-11 2.05834e-10 2 -8.983167265377165e-01 -8.983167265476083e-01 9.89175e-12 3.56303e-09 * 3 8.807405259582179e-01 8.807405259285427e-01 2.96753e-11 5.49761e-11 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -3.735225120936457e+00 -3.735225120927833e+00 8.62421e-12 5.97666e-10 2 -4.754479091961894e-01 -4.754479092847454e-01 8.85560e-11 2.40692e-10 3 1.121721151463182e+00 1.121721151467611e+00 4.42935e-12 9.96443e-09 * ----------------------------------------------------------------------------------------------------- 25 Pd 1 -2.393640727780546e-01 -2.393640727839283e-01 5.87366e-12 3.46773e-09 * 2 -9.936629238110422e-01 -9.936629238019531e-01 9.08906e-12 1.65291e-09 3 1.259720021968276e+00 1.259720021921114e+00 4.71616e-11 3.47674e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 1.552148049205245e-01 1.552148049109405e-01 9.58397e-12 3.44377e-10 2 -4.889588988462976e-01 -4.889588988440127e-01 2.28495e-12 4.91749e-10 3 -5.357679814535325e-01 -5.357679814695356e-01 1.60031e-11 4.67434e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 1.822739477646502e-01 1.822739477900402e-01 2.53901e-11 2.77943e-10 2 -5.342170076215689e-01 -5.342170076114591e-01 1.01098e-11 5.29654e-10 3 -5.902735472157090e-01 -5.902735471986645e-01 1.70445e-11 4.03621e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 1.030854861919899e+00 1.030854861944486e+00 2.45861e-11 3.79106e-10 2 -6.873291718375005e-01 -6.873291719446557e-01 1.07155e-10 2.26411e-10 3 -7.776999019649818e-01 -7.776999019745907e-01 9.60887e-12 3.28741e-10 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -2.901506497293706e+00 -2.901506497345198e+00 5.14921e-11 5.13279e-10 2 -2.452833273250369e-01 -2.452833273012232e-01 2.38137e-11 1.09743e-09 3 2.137454342091675e+00 2.137454342127514e+00 3.58398e-11 1.36099e-08 * ----------------------------------------------------------------------------------------------------- 30 Pd 1 9.507308426319494e-02 9.507308435531751e-02 9.21226e-11 6.26559e-10 2 -6.578192687260065e-01 -6.578192687249448e-01 1.06171e-12 2.10243e-09 * 3 1.094514320359531e+00 1.094514320330775e+00 2.87559e-11 3.70112e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 1.081895278277957e+00 1.081895278324644e+00 4.66871e-11 5.90336e-09 * 2 1.749888694633968e+00 1.749888694704818e+00 7.08495e-11 4.20016e-10 3 -4.664709745994053e-01 -4.664709745896226e-01 9.78279e-12 1.82548e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -3.770884604723555e-01 -3.770884604522028e-01 2.01527e-11 1.11566e-10 2 -8.650352323189003e-01 -8.650352323021331e-01 1.67673e-11 6.22076e-11 3 -1.315974726440091e+00 -1.315974726427542e+00 1.25489e-11 1.05622e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 18, direction = 2: |F_model - F_numer| error = ----------------------- = 1.20704e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pt | a0 = 3.920081520080568 | (Configuration in file "config-Pt.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pt 1 1.857477491814927e+00 1.857477491886390e+00 7.14626e-11 1.29905e-09 2 1.558628726418960e+00 1.558628726547105e+00 1.28145e-10 2.08997e-10 3 1.678497264550389e+00 1.678497264569319e+00 1.89297e-11 1.09151e-10 ----------------------------------------------------------------------------------------------------- 2 Pt 1 -1.825802507388441e+00 -1.825802507399765e+00 1.13241e-11 1.19310e-09 2 3.442128781629119e-01 3.442128782226500e-01 5.97381e-11 4.09089e-09 * 3 7.354257251246392e-01 7.354257251165146e-01 8.12461e-12 2.54507e-10 ----------------------------------------------------------------------------------------------------- 3 Pt 1 -8.942620995197637e-01 -8.942620994262677e-01 9.34960e-11 7.95637e-10 2 1.598089624185238e+00 1.598089624213200e+00 2.79619e-11 5.42411e-10 3 -1.520817541845699e-01 -1.520817540284259e-01 1.56144e-10 1.87884e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 1.321448805045853e+00 1.321448805022131e+00 2.37212e-11 3.52465e-10 2 -3.278765936237014e-01 -3.278765936574183e-01 3.37169e-11 2.22656e-10 3 5.790823966976916e-01 5.790823967206314e-01 2.29399e-11 4.01339e-10 ----------------------------------------------------------------------------------------------------- 5 Pt 1 6.271787140196332e-01 6.271787139591858e-01 6.04474e-11 4.57810e-10 2 -6.198832963728465e-02 -6.198832955193338e-02 8.53513e-11 5.84303e-10 3 8.753516096350474e-01 8.753516096094124e-01 2.56350e-11 1.93391e-09 ----------------------------------------------------------------------------------------------------- 6 Pt 1 -4.443437065710862e-01 -4.443437065675563e-01 3.52995e-12 6.32615e-10 2 -3.899717710620159e-01 -3.899717709835191e-01 7.84968e-11 5.05320e-11 3 1.268671485349176e+00 1.268671485435944e+00 8.67681e-11 5.03576e-10 ----------------------------------------------------------------------------------------------------- 7 Pt 1 -8.270442105371723e-01 -8.270442104610413e-01 7.61310e-11 1.11324e-09 2 1.762934334568249e+00 1.762934334559566e+00 8.68283e-12 1.63172e-10 3 -3.835231966060443e-01 -3.835231965325764e-01 7.34679e-11 7.20075e-10 ----------------------------------------------------------------------------------------------------- 8 Pt 1 -1.323889452090252e-01 -1.323889453563546e-01 1.47329e-10 4.84253e-10 2 1.012886188497324e+00 1.012886188485651e+00 1.16729e-11 3.49555e-10 3 2.001636215729061e+00 2.001636215778984e+00 4.99232e-11 9.02038e-11 ----------------------------------------------------------------------------------------------------- 9 Pt 1 3.974359024821084e-01 3.974359024313162e-01 5.07922e-11 1.85259e-10 2 -4.062397985351817e-01 -4.062397985033665e-01 3.18152e-11 8.92015e-11 3 4.698155814469334e-01 4.698155815166316e-01 6.96981e-11 4.16262e-10 ----------------------------------------------------------------------------------------------------- 10 Pt 1 5.747961694919247e-01 5.747961695152553e-01 2.33306e-11 2.12787e-10 2 -4.664450880672344e-01 -4.664450880859874e-01 1.87530e-11 3.91837e-11 3 1.057076906902300e+00 1.057076906863049e+00 3.92508e-11 4.78255e-10 ----------------------------------------------------------------------------------------------------- 11 Pt 1 1.766341175435514e+00 1.766341175351363e+00 8.41507e-11 4.91082e-10 2 -1.251224214326721e+00 -1.251224214331095e+00 4.37428e-12 1.04004e-10 3 2.269725496776334e+00 2.269725496792648e+00 1.63141e-11 2.21053e-10 ----------------------------------------------------------------------------------------------------- 12 Pt 1 1.111950998792183e+00 1.111950998944568e+00 1.52385e-10 4.36684e-10 2 -1.368447155025241e+00 -1.368447154906928e+00 1.18313e-10 3.62632e-10 3 3.195265862026586e-01 3.195265862605973e-01 5.79387e-11 3.01887e-10 ----------------------------------------------------------------------------------------------------- 13 Pt 1 -8.996880042127503e-02 -8.996880045822754e-02 3.69525e-11 4.24617e-10 2 1.791679976637080e+00 1.791679976661899e+00 2.48190e-11 2.74967e-09 * 3 1.027562880785566e+00 1.027562880889252e+00 1.03686e-10 4.78330e-10 ----------------------------------------------------------------------------------------------------- 14 Pt 1 -1.683219686658417e+00 -1.683219686696468e+00 3.80511e-11 7.04332e-10 2 -1.815250655671606e+00 -1.815250655625297e+00 4.63087e-11 1.98103e-10 3 1.819531028797854e+00 1.819531028811349e+00 1.34943e-11 3.11778e-10 ----------------------------------------------------------------------------------------------------- 15 Pt 1 -4.130096921052168e-01 -4.130096920695350e-01 3.56818e-11 6.66424e-09 * 2 -1.395474372648368e+00 -1.395474372667294e+00 1.89255e-11 2.94336e-10 3 -1.894850333425074e+00 -1.894850333423817e+00 1.25766e-12 1.18299e-09 ----------------------------------------------------------------------------------------------------- 16 Pt 1 -1.006675848745486e+00 -1.006675848783740e+00 3.82538e-11 6.91358e-09 * 2 -8.028605681113460e-01 -8.028605681441694e-01 3.28234e-11 3.28719e-10 3 -1.168552382909716e+00 -1.168552382931904e+00 2.21883e-11 9.49126e-10 ----------------------------------------------------------------------------------------------------- 17 Pt 1 1.998907203645281e+00 1.998907203815668e+00 1.70387e-10 8.76607e-09 * 2 2.066556526970101e+00 2.066556526970287e+00 1.86517e-13 2.29117e-10 3 5.683716550849269e-02 5.683716549997437e-02 8.51832e-12 5.81648e-10 ----------------------------------------------------------------------------------------------------- 18 Pt 1 -2.547010631023482e-01 -2.547010630881989e-01 1.41493e-11 6.74135e-10 2 -1.482678740725227e-02 -1.482678764736211e-02 2.40110e-10 2.81485e-10 3 -6.741911216289953e-01 -6.741911217369574e-01 1.07962e-10 6.03481e-10 ----------------------------------------------------------------------------------------------------- 19 Pt 1 4.772292304333865e-02 4.772292301415315e-02 2.91855e-11 4.62054e-10 2 1.909892538236484e+00 1.909892538245615e+00 9.13114e-12 1.26849e-09 3 -2.056159877196429e+00 -2.056159877200077e+00 3.64775e-12 3.43007e-10 ----------------------------------------------------------------------------------------------------- 20 Pt 1 2.091343534990824e+00 2.091343535099907e+00 1.09083e-10 3.76811e-09 * 2 1.081449530563515e-02 1.081449537064663e-02 6.50115e-11 3.61382e-10 3 -1.932848796288360e+00 -1.932848796234322e+00 5.40377e-11 7.34594e-10 ----------------------------------------------------------------------------------------------------- 21 Pt 1 -2.476272817751046e-01 -2.476272818122629e-01 3.71583e-11 3.79708e-10 2 7.257591954860700e-01 7.257591954822490e-01 3.82105e-12 2.31534e-10 3 1.617734072865717e+00 1.617734072736453e+00 1.29264e-10 2.65884e-10 ----------------------------------------------------------------------------------------------------- 22 Pt 1 -1.240292840208710e+00 -1.240292840249596e+00 4.08853e-11 2.10423e-09 2 6.178392594129044e-01 6.178392593874316e-01 2.54728e-11 4.88085e-10 3 -6.219669275326722e-01 -6.219669276702098e-01 1.37538e-10 1.63892e-09 ----------------------------------------------------------------------------------------------------- 23 Pt 1 -1.348928470597317e+00 -1.348928470626279e+00 2.89619e-11 2.03866e-10 2 8.462549217551205e-01 8.462549217792875e-01 2.41670e-11 1.40754e-09 3 -1.437101285694668e+00 -1.437101285674959e+00 1.97096e-11 1.78685e-10 ----------------------------------------------------------------------------------------------------- 24 Pt 1 -6.254087675014122e-01 -6.254087674822492e-01 1.91630e-11 3.55022e-10 2 6.059190422393785e-01 6.059190421969392e-01 4.24394e-11 1.11092e-10 3 -1.255798302935655e+00 -1.255798302916161e+00 1.94935e-11 4.18490e-09 * ----------------------------------------------------------------------------------------------------- 25 Pt 1 1.921351694916097e+00 1.921351694906658e+00 9.43889e-12 3.44552e-10 2 -6.608515668919340e-01 -6.608515668988958e-01 6.96176e-12 3.17868e-10 3 -5.230302052161437e-01 -5.230302053044069e-01 8.82632e-11 3.43992e-10 ----------------------------------------------------------------------------------------------------- 26 Pt 1 4.845989133467672e-01 4.845989133337359e-01 1.30313e-11 1.08874e-09 2 -1.577904774797378e+00 -1.577904774758218e+00 3.91600e-11 2.37407e-10 3 2.593450422663411e-01 2.593450423560642e-01 8.97231e-11 3.88666e-10 ----------------------------------------------------------------------------------------------------- 27 Pt 1 -3.893492287826932e-01 -3.893492288091573e-01 2.64641e-11 2.28589e-10 2 1.360975888177664e-01 1.360975887946796e-01 2.30868e-11 6.19132e-09 * 3 -8.870590716561733e-01 -8.870590716671209e-01 1.09477e-11 2.53931e-10 ----------------------------------------------------------------------------------------------------- 28 Pt 1 1.529345088184381e+00 1.529345088182145e+00 2.23599e-12 3.10088e-10 2 -1.208924084875339e+00 -1.208924084869742e+00 5.59774e-12 1.91440e-10 3 -1.545998627899014e+00 -1.545998627996938e+00 9.79241e-11 8.11505e-10 ----------------------------------------------------------------------------------------------------- 29 Pt 1 -1.697523266927510e+00 -1.697523266919615e+00 7.89502e-12 7.18714e-10 2 -1.068253291215008e+00 -1.068253291158869e+00 5.61389e-11 2.39987e-09 * 3 7.594316085772046e-01 7.594316086034318e-01 2.62272e-11 2.47392e-10 ----------------------------------------------------------------------------------------------------- 30 Pt 1 -5.486059506441393e-01 -5.486059506077369e-01 3.64024e-11 5.91017e-10 2 6.305890822098927e-01 6.305890821993052e-01 1.05875e-11 4.21379e-10 3 9.125817670353344e-01 9.125817670632822e-01 2.79478e-11 2.20265e-09 ----------------------------------------------------------------------------------------------------- 31 Pt 1 -1.797512651744452e+00 -1.797512651752020e+00 7.56839e-12 2.39967e-10 2 -1.008604723093202e+00 -1.008604723027516e+00 6.56863e-11 1.96962e-10 3 -1.039875645880791e+00 -1.039875645787025e+00 9.37666e-11 3.91486e-10 ----------------------------------------------------------------------------------------------------- 32 Pt 1 -2.632335967692627e-01 -2.632335967570861e-01 1.21766e-11 3.41139e-10 2 -1.793010603914301e+00 -1.793010603925236e+00 1.09341e-11 3.80384e-10 3 -2.134795305196435e+00 -2.134795305235226e+00 3.87916e-11 2.38642e-09 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 18, direction = 2: |F_model - F_numer| error = ----------------------- = 1.61943e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ta | a0 = 4.140230941772463 | (Configuration in file "config-Ta.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ta 1 2.389877214055031e+00 2.389877214101781e+00 4.67497e-11 7.07247e-10 2 1.732697085181889e+00 1.732697085057181e+00 1.24709e-10 5.67263e-09 * 3 1.738002456575611e+00 1.738002456521520e+00 5.40912e-11 2.74609e-10 ----------------------------------------------------------------------------------------------------- 2 Ta 1 4.135601764994285e-01 4.135601767125387e-01 2.13110e-10 2.99391e-10 2 -6.202696584029964e-01 -6.202696583679438e-01 3.50526e-11 2.34911e-10 3 1.709733874026885e-01 1.709733872524715e-01 1.50217e-10 3.06356e-10 ----------------------------------------------------------------------------------------------------- 3 Ta 1 1.090773643043283e-01 1.090773644243053e-01 1.19977e-10 1.79747e-10 2 2.431302994545831e-01 2.431302995571318e-01 1.02549e-10 1.24414e-08 * 3 -1.151013883906759e+00 -1.151013883996244e+00 8.94844e-11 3.55961e-10 ----------------------------------------------------------------------------------------------------- 4 Ta 1 -9.498874233424367e-01 -9.498874232650660e-01 7.73707e-11 4.23006e-09 2 -2.052366703803849e+00 -2.052366703807889e+00 4.03988e-12 1.61034e-09 3 9.700214465657342e-01 9.700214467063464e-01 1.40612e-10 1.23969e-09 ----------------------------------------------------------------------------------------------------- 5 Ta 1 -7.548868403697551e-01 -7.548868402984262e-01 7.13288e-11 1.29541e-09 2 1.960403142469203e+00 1.960403142595165e+00 1.25962e-10 4.08513e-10 3 2.428938874803059e+00 2.428938874840221e+00 3.71618e-11 3.53673e-10 ----------------------------------------------------------------------------------------------------- 6 Ta 1 -1.857370976098520e+00 -1.857370976224063e+00 1.25542e-10 4.01679e-10 2 -6.723897345545535e-01 -6.723897345843843e-01 2.98308e-11 2.02945e-08 * 3 1.482646443881924e+00 1.482646443788328e+00 9.35956e-11 5.31588e-10 ----------------------------------------------------------------------------------------------------- 7 Ta 1 -2.180398676183474e+00 -2.180398676262567e+00 7.90927e-11 9.55061e-09 * 2 2.485191599716081e+00 2.485191599704764e+00 1.13176e-11 8.06951e-10 3 -4.740610588635528e-01 -4.740610587548852e-01 1.08668e-10 1.75057e-09 ----------------------------------------------------------------------------------------------------- 8 Ta 1 -1.190672433332029e+00 -1.190672433328617e+00 3.41172e-12 1.48900e-09 2 -1.198759630685850e+00 -1.198759630518554e+00 1.67296e-10 1.90186e-11 3 -2.546772836923909e+00 -2.546772836768873e+00 1.55036e-10 1.90606e-09 ----------------------------------------------------------------------------------------------------- 9 Ta 1 1.680274702464710e+00 1.680274702482505e+00 1.77955e-11 5.41043e-10 2 1.792161224576597e+00 1.792161224468955e+00 1.07642e-10 2.31090e-08 * 3 8.083960153845001e-01 8.083960153529179e-01 3.15822e-11 1.41924e-09 ----------------------------------------------------------------------------------------------------- 10 Ta 1 -2.988896651919523e-01 -2.988896651594706e-01 3.24817e-11 2.28025e-09 2 -2.273451724784112e+00 -2.273451724769532e+00 1.45799e-11 3.86366e-10 3 3.126443473285561e+00 3.126443473030445e+00 2.55116e-10 8.47331e-11 ----------------------------------------------------------------------------------------------------- 11 Ta 1 -2.491528109760852e+00 -2.491528109754798e+00 6.05382e-12 8.24793e-10 2 8.496032585161142e-01 8.496032585428841e-01 2.67699e-11 1.61066e-09 3 -1.026019307938604e+00 -1.026019307983012e+00 4.44080e-11 1.92148e-10 ----------------------------------------------------------------------------------------------------- 12 Ta 1 2.717084251248286e+00 2.717084251118276e+00 1.30009e-10 5.23602e-10 2 -2.354164040199563e+00 -2.354164039964705e+00 2.34858e-10 3.95861e-10 3 7.928331602429546e-01 7.928331602447208e-01 1.76625e-12 7.11142e-10 ----------------------------------------------------------------------------------------------------- 13 Ta 1 1.172149598826616e+00 1.172149598879423e+00 5.28071e-11 1.01266e-09 2 2.534319711681554e-01 2.534319711562414e-01 1.19140e-11 5.04705e-10 3 -1.365068323773899e+00 -1.365068324151814e+00 3.77914e-10 1.91539e-09 ----------------------------------------------------------------------------------------------------- 14 Ta 1 -1.839549156758081e+00 -1.839549156706026e+00 5.20552e-11 8.15342e-10 2 -2.397679055280562e+00 -2.397679055281497e+00 9.35252e-13 1.13566e-10 3 2.220974032835819e+00 2.220974032911341e+00 7.55214e-11 1.40416e-09 ----------------------------------------------------------------------------------------------------- 15 Ta 1 -5.513304089125005e-01 -5.513304088461403e-01 6.63603e-11 9.37372e-10 2 1.815228595586915e+00 1.815228595645520e+00 5.86051e-11 1.05324e-09 3 8.578181977951945e-01 8.578181979177553e-01 1.22561e-10 3.04901e-10 ----------------------------------------------------------------------------------------------------- 16 Ta 1 2.045169055044092e+00 2.045169055032823e+00 1.12692e-11 4.13948e-10 2 5.437330677262749e-01 5.437330676431420e-01 8.31329e-11 7.62861e-10 3 -1.689437995137869e+00 -1.689437995052600e+00 8.52687e-11 5.13953e-09 * ----------------------------------------------------------------------------------------------------- 17 Ta 1 7.642360342345287e-01 7.642360342447303e-01 1.02016e-11 4.12803e-10 2 6.056133263302441e-01 6.056133262586216e-01 7.16225e-11 9.39789e-10 3 2.282087421848063e-01 2.282087422630565e-01 7.82501e-11 5.12659e-10 ----------------------------------------------------------------------------------------------------- 18 Ta 1 1.293676677537247e+00 1.293676677559386e+00 2.21383e-11 3.45127e-10 2 4.464187317209869e-01 4.464187316757260e-01 4.52609e-11 9.21879e-10 3 2.378720049045620e-01 2.378720048995698e-01 4.99215e-12 1.59321e-10 ----------------------------------------------------------------------------------------------------- 19 Ta 1 7.399055170129019e-02 7.399055168798517e-02 1.33050e-11 5.36035e-10 2 2.172043054991335e+00 2.172043054900774e+00 9.05613e-11 5.76718e-10 3 -2.093382420513552e+00 -2.093382420553277e+00 3.97247e-11 1.89654e-10 ----------------------------------------------------------------------------------------------------- 20 Ta 1 4.759592158836704e-01 4.759592158770755e-01 6.59484e-12 1.00043e-09 2 -7.767447600298971e-01 -7.767447601500029e-01 1.20106e-10 4.62832e-09 3 1.522435046565475e-01 1.522435046888231e-01 3.22756e-11 4.54121e-10 ----------------------------------------------------------------------------------------------------- 21 Ta 1 1.013326003539544e+00 1.013326003621634e+00 8.20903e-11 6.74099e-10 2 -7.048349403908599e-01 -7.048349403431287e-01 4.77313e-11 4.26398e-09 3 2.510521427267383e-01 2.510521426778380e-01 4.89003e-11 1.13303e-08 * ----------------------------------------------------------------------------------------------------- 22 Ta 1 2.045332053841635e+00 2.045332053853709e+00 1.20739e-11 5.93025e-10 2 -9.751955237257276e-01 -9.751955238149391e-01 8.92115e-11 3.69700e-09 3 2.093081624169493e+00 2.093081624805188e+00 6.35695e-10 1.50269e-09 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -2.095355306488942e+00 -2.095355306541177e+00 5.22351e-11 2.36762e-10 2 1.941537190964930e+00 1.941537190993680e+00 2.87499e-11 7.35168e-10 3 -1.973710210547107e+00 -1.973710210500437e+00 4.66700e-11 2.66336e-10 ----------------------------------------------------------------------------------------------------- 24 Ta 1 4.740895357766386e-01 4.740895358069844e-01 3.03458e-11 6.36305e-10 2 -6.256644447107296e-01 -6.256644447560097e-01 4.52801e-11 1.23364e-09 3 7.799332196003288e-01 7.799332194875329e-01 1.12796e-10 5.77915e-10 ----------------------------------------------------------------------------------------------------- 25 Ta 1 6.424918053037804e-01 6.424918053807462e-01 7.69659e-11 1.70118e-10 2 1.252416260161396e+00 1.252416260235798e+00 7.44018e-11 7.36868e-10 3 -8.316552434319656e-02 -8.316552406633893e-02 2.76858e-10 5.39126e-10 ----------------------------------------------------------------------------------------------------- 26 Ta 1 -1.955546562560170e+00 -1.955546562608899e+00 4.87295e-11 6.26429e-10 2 -4.433075348867269e-01 -4.433075349681420e-01 8.14150e-11 1.20308e-08 * 3 1.747691666054656e+00 1.747691666077974e+00 2.33182e-11 3.32063e-10 ----------------------------------------------------------------------------------------------------- 27 Ta 1 -4.111069764217111e-01 -4.111069764175065e-01 4.20458e-12 2.54495e-10 2 1.561726686863987e+00 1.561726686957950e+00 9.39631e-11 6.01561e-10 3 -1.270210910632431e+00 -1.270210910506217e+00 1.26214e-10 2.71310e-09 ----------------------------------------------------------------------------------------------------- 28 Ta 1 1.831125404007326e+00 1.831125403992588e+00 1.47382e-11 1.02898e-10 2 -2.077144739484981e+00 -2.077144739346053e+00 1.38928e-10 1.41742e-09 3 -3.006105081572906e+00 -3.006105081562167e+00 1.07394e-11 1.59386e-09 ----------------------------------------------------------------------------------------------------- 29 Ta 1 1.294371465585973e+00 1.294371465517722e+00 6.82505e-11 2.48878e-10 2 1.323125394855166e+00 1.323125394738464e+00 1.16702e-10 1.43039e-10 3 7.661977541338585e-01 7.661977543915446e-01 2.57686e-10 1.41584e-09 ----------------------------------------------------------------------------------------------------- 30 Ta 1 -1.804984806602862e+00 -1.804984806718415e+00 1.15554e-10 5.41931e-09 * 2 -1.936751095891123e+00 -1.936751095876170e+00 1.49534e-11 4.57897e-10 3 1.278997858449361e-01 1.278997857415193e-01 1.03417e-10 1.14341e-09 ----------------------------------------------------------------------------------------------------- 31 Ta 1 -2.421762460565212e+00 -2.421762460599674e+00 3.44622e-11 3.71092e-10 2 4.450436579198286e-01 4.450436578042075e-01 1.15621e-10 1.14152e-09 3 -1.836216882750414e+00 -1.836216882703523e+00 4.68905e-11 6.52766e-10 ----------------------------------------------------------------------------------------------------- 32 Ta 1 3.674786927343725e-01 3.674786927777762e-01 4.34037e-11 4.07225e-10 2 -2.314780961372159e+00 -2.314780961372807e+00 6.47926e-13 1.81741e-10 3 -2.466063496144772e+00 -2.466063496147202e+00 2.42961e-12 8.41073e-09 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 3.32900e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ti | a0 = 4.1542785644531275 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 1.368226294324780e+00 1.368226294352638e+00 2.78579e-11 5.01916e-10 2 1.175324033133250e+00 1.175324033190887e+00 5.76363e-11 3.15986e-10 3 1.273495291906834e+00 1.273495291910769e+00 3.93485e-12 1.03678e-10 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -4.824077153253157e-01 -4.824077153034131e-01 2.19025e-11 4.12160e-10 2 5.169374934822981e-01 5.169374934429751e-01 3.93230e-11 2.40943e-10 3 1.000361901849142e+00 1.000361901843307e+00 5.83467e-12 7.89100e-10 ----------------------------------------------------------------------------------------------------- 3 Ti 1 7.008558711764515e-01 7.008558711173101e-01 5.91415e-11 4.43700e-10 2 -3.396252861523750e-01 -3.396252861273971e-01 2.49779e-11 2.41799e-08 * 3 -3.245089729382453e-01 -3.245089727829653e-01 1.55280e-10 6.98512e-10 ----------------------------------------------------------------------------------------------------- 4 Ti 1 -5.947311286996181e-02 -5.947311291805008e-02 4.80883e-11 4.32949e-10 2 8.804871710641947e-01 8.804871710177370e-01 4.64577e-11 3.93476e-10 3 -6.420781793839937e-01 -6.420781793757675e-01 8.22620e-12 4.60946e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 4.167715327927671e-01 4.167715327944274e-01 1.66028e-12 1.29091e-10 2 8.922644784829497e-01 8.922644784567875e-01 2.61622e-11 7.40719e-11 3 1.015178040106121e+00 1.015178040141115e+00 3.49931e-11 4.33664e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 -1.357213657074099e+00 -1.357213657049852e+00 2.42466e-11 1.41867e-10 2 -3.357160366183701e-01 -3.357160366231727e-01 4.80260e-12 4.34347e-12 3 8.492814025309228e-01 8.492814025204607e-01 1.04621e-11 7.52292e-11 ----------------------------------------------------------------------------------------------------- 7 Ti 1 -1.305589756647924e+00 -1.305589756654450e+00 6.52589e-12 1.31287e-10 2 1.520990295313443e+00 1.520990295289659e+00 2.37836e-11 2.77644e-09 * 3 -1.596333816929040e-02 -1.596333818330929e-02 1.40189e-11 2.54072e-10 ----------------------------------------------------------------------------------------------------- 8 Ti 1 7.914105069298073e-01 7.914105067688130e-01 1.60994e-10 2.99606e-10 2 -2.694848527653534e-01 -2.694848527598615e-01 5.49188e-12 1.92226e-10 3 -7.780158779420645e-01 -7.780158779107614e-01 3.13031e-11 2.38063e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 1.573242121269612e+00 1.573242121298345e+00 2.87326e-11 7.42357e-11 2 -8.143769905222501e-03 -8.143769888357993e-03 1.68645e-11 1.64765e-10 3 1.480583879817841e+00 1.480583879768646e+00 4.91951e-11 1.43916e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -1.672107905544852e-01 -1.672107906870450e-01 1.32560e-10 1.69997e-10 2 -1.363271946258442e+00 -1.363271946284401e+00 2.59597e-11 6.35819e-10 3 1.452858318183448e+00 1.452858318165974e+00 1.74740e-11 9.64633e-11 ----------------------------------------------------------------------------------------------------- 11 Ti 1 -1.020919226205724e+00 -1.020919226188529e+00 1.71954e-11 4.53936e-09 * 2 -3.230422935839894e-01 -3.230422935468175e-01 3.71719e-11 9.35744e-10 3 -1.490170577679615e+00 -1.490170577839688e+00 1.60072e-10 8.20090e-10 ----------------------------------------------------------------------------------------------------- 12 Ti 1 1.154314101669856e+00 1.154314101689766e+00 1.99101e-11 7.19169e-10 2 -1.218328451677210e+00 -1.218328451764047e+00 8.68374e-11 3.01125e-10 3 -3.408878164103863e-01 -3.408878164778731e-01 6.74868e-11 1.57190e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -5.940816031970475e-01 -5.940816032307975e-01 3.37500e-11 1.06870e-10 2 -2.601604611789572e-01 -2.601604610790494e-01 9.99078e-11 8.92944e-11 3 8.673884116838955e-01 8.673884116625054e-01 2.13901e-11 8.93492e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 -9.588105913193357e-01 -9.588105913404416e-01 2.11059e-11 2.90338e-10 2 -7.162228299446147e-01 -7.162228298938402e-01 5.07745e-11 1.91065e-08 * 3 8.789590612817672e-01 8.789590612925267e-01 1.07595e-11 7.54917e-11 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -4.503971398418651e-02 -4.503971390577390e-02 7.84126e-11 3.80823e-11 2 3.807364452987869e-01 3.807364452883288e-01 1.04581e-11 1.53578e-09 3 3.883755308119409e-01 3.883755308288153e-01 1.68744e-11 5.19699e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 6.036325010143789e-01 6.036325010205867e-01 6.20781e-12 1.96122e-10 2 -3.591783627630253e-01 -3.591783627125871e-01 5.04383e-11 3.33218e-09 * 3 -3.662895158033308e-01 -3.662895157473831e-01 5.59477e-11 8.90799e-11 ----------------------------------------------------------------------------------------------------- 17 Ti 1 1.012053232637066e+00 1.012053232690236e+00 5.31692e-11 2.30823e-08 * 2 1.037893167901726e+00 1.037893167907330e+00 5.60418e-12 1.49566e-09 3 5.054881780785427e-01 5.054881780624527e-01 1.60900e-11 7.31194e-11 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -1.905102584673796e+00 -1.905102584626522e+00 4.72740e-11 4.96323e-10 2 8.825447065076919e-01 8.825447065025900e-01 5.10192e-12 6.55995e-09 * 3 -4.546011760076256e-01 -4.546011760883431e-01 8.07175e-11 2.56608e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -1.730959947431818e+00 -1.730959947362152e+00 6.96665e-11 2.45694e-10 2 4.206085335958916e-01 4.206085337872979e-01 1.91406e-10 1.32675e-09 3 6.030945689439463e-01 6.030945689081337e-01 3.58126e-11 5.20293e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 1.112601279613383e+00 1.112601279604655e+00 8.72769e-12 2.55569e-10 2 -7.563153433043801e-02 -7.563153430243495e-02 2.80031e-11 8.89472e-11 3 -1.398889992547650e+00 -1.398889992596049e+00 4.83991e-11 5.66598e-11 ----------------------------------------------------------------------------------------------------- 21 Ti 1 2.337582937645224e+00 2.337582937695659e+00 5.04343e-11 5.49284e-10 2 -9.675970667774676e-01 -9.675970667804533e-01 2.98572e-12 1.59180e-09 3 -2.162630344686976e+00 -2.162630344640530e+00 4.64468e-11 4.10018e-10 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -8.988298181661567e-01 -8.988298181015708e-01 6.45859e-11 1.63155e-10 2 -9.179821584428011e-01 -9.179821584560741e-01 1.32730e-11 2.19204e-10 3 -6.242187303154718e-01 -6.242187302927791e-01 2.26927e-11 5.34348e-11 ----------------------------------------------------------------------------------------------------- 23 Ti 1 -1.092761103919978e+00 -1.092761103885018e+00 3.49598e-11 1.70071e-10 2 1.051297022653987e+00 1.051297022651051e+00 2.93610e-12 5.47744e-11 3 -1.273197931218799e+00 -1.273197931153663e+00 6.51366e-11 2.37074e-08 * ----------------------------------------------------------------------------------------------------- 24 Ti 1 1.290046667275777e+00 1.290046667390921e+00 1.15144e-10 4.37543e-10 2 1.327605796887245e+00 1.327605796880369e+00 6.87628e-12 4.41858e-10 3 1.225058646148177e+00 1.225058646080071e+00 6.81055e-11 2.59749e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -1.010237256364475e-01 -1.010237257618764e-01 1.25429e-10 9.40093e-11 2 -1.318063648120707e+00 -1.318063648141662e+00 2.09550e-11 1.89539e-10 3 -3.024781325998881e-01 -3.024781326047826e-01 4.89442e-12 3.24111e-10 ----------------------------------------------------------------------------------------------------- 26 Ti 1 1.498406091084783e+00 1.498406091085656e+00 8.73079e-13 2.94334e-10 2 5.506610578148284e-01 5.506610578115706e-01 3.25784e-12 3.44521e-10 3 -6.897537509306513e-01 -6.897537508986005e-01 3.20508e-11 2.64968e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 -6.311732025164424e-02 -6.311732023880422e-02 1.28400e-11 1.11755e-10 2 -8.497525927199150e-01 -8.497525927985916e-01 7.86766e-11 4.88467e-09 * 3 -6.114170271555873e-01 -6.114170270933398e-01 6.22475e-11 2.58966e-09 * ----------------------------------------------------------------------------------------------------- 28 Ti 1 -2.794580542604196e-01 -2.794580541957791e-01 6.46405e-11 2.32194e-10 2 -1.456824705826098e-01 -1.456824705735461e-01 9.06372e-12 4.26282e-10 3 4.819532298821986e-01 4.819532298777781e-01 4.42058e-12 1.73804e-08 * ----------------------------------------------------------------------------------------------------- 29 Ti 1 -5.349611261229902e-01 -5.349611261188686e-01 4.12159e-12 1.98666e-10 2 -1.715255089301190e-01 -1.715255090083014e-01 7.81823e-11 3.77409e-09 * 3 3.695593782203804e-01 3.695593783353766e-01 1.14996e-10 5.85982e-09 * ----------------------------------------------------------------------------------------------------- 30 Ti 1 -1.335093062730982e+00 -1.335093062753141e+00 2.21587e-11 2.49532e-11 2 -1.308538806899750e+00 -1.308538806895969e+00 3.78031e-12 2.23481e-09 3 -2.902860015770868e-01 -2.902860015888279e-01 1.17411e-11 2.91329e-11 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -4.156710118229779e-01 -4.156710117936210e-01 2.93569e-11 4.07549e-10 2 2.101435074572108e-01 2.101435074865184e-01 2.93076e-11 2.13791e-09 3 -9.603112449143272e-02 -9.603112448108873e-02 1.03440e-11 6.27977e-11 ----------------------------------------------------------------------------------------------------- 32 Ti 1 4.885807847614040e-01 4.885807847679107e-01 6.50668e-12 9.37598e-09 * 2 1.004543680578654e-01 1.004543680637074e-01 5.84204e-12 1.00306e-10 3 -5.302173495870618e-01 -5.302173495811113e-01 5.95046e-12 1.97475e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 9, direction = 2: |F_model - F_numer| error = ----------------------- = 2.07085e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = W | a0 = 4.122200202941896 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 1.845038956547814e+00 1.845038956673234e+00 1.25421e-10 4.46414e-10 2 1.804212859482523e+00 1.804212859503461e+00 2.09375e-11 3.25428e-09 3 2.216462405929300e+00 2.216462405840731e+00 8.85692e-11 2.18649e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 -2.319648023472261e+00 -2.319648023600618e+00 1.28356e-10 3.73170e-10 2 -4.408222974682767e+00 -4.408222974482090e+00 2.00677e-10 3.11108e-10 3 -1.917640029762681e+00 -1.917640029858790e+00 9.61091e-11 1.94127e-10 ----------------------------------------------------------------------------------------------------- 3 W 1 -6.450606367055490e-01 -6.450606369071545e-01 2.01606e-10 7.11619e-10 2 2.859014578900588e+00 2.859014578908930e+00 8.34266e-12 5.01575e-10 3 -1.839711405035464e+00 -1.839711405331091e+00 2.95628e-10 8.07101e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 -3.707635539423875e-01 -3.707635539742373e-01 3.18497e-11 9.54093e-10 2 -9.098763193924725e-01 -9.098763193168253e-01 7.56472e-11 9.48969e-09 * 3 -3.357905247572847e+00 -3.357905247648602e+00 7.57550e-11 9.72095e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 -2.279183121083727e-01 -2.279183120862712e-01 2.21015e-11 1.04526e-08 * 2 4.853689601257131e-01 4.853689600698668e-01 5.58463e-11 8.43272e-09 * 3 1.268805962362462e+00 1.268805962406607e+00 4.41456e-11 6.52140e-10 ----------------------------------------------------------------------------------------------------- 6 W 1 -9.497517531476608e-01 -9.497517531298615e-01 1.77993e-11 5.19375e-10 2 -1.285745567996821e+00 -1.285745567982571e+00 1.42497e-11 4.45380e-09 3 2.129139071456792e+00 2.129139071490917e+00 3.41243e-11 1.02649e-10 ----------------------------------------------------------------------------------------------------- 7 W 1 -3.226361163655450e+00 -3.226361163476337e+00 1.79114e-10 3.69371e-10 2 3.538663702204216e+00 3.538663702223369e+00 1.91527e-11 2.77115e-09 3 8.905892436673001e-01 8.905892436183941e-01 4.89060e-11 6.73551e-10 ----------------------------------------------------------------------------------------------------- 8 W 1 2.195154450362889e+00 2.195154450436361e+00 7.34719e-11 1.37208e-10 2 -2.485723193893634e+00 -2.485723193970791e+00 7.71569e-11 1.63764e-09 3 3.843203597351414e+00 3.843203597318628e+00 3.27862e-11 2.04968e-10 ----------------------------------------------------------------------------------------------------- 9 W 1 2.690927147258936e-01 2.690927146957490e-01 3.01446e-11 1.77766e-10 2 8.488875813907265e-01 8.488875814882201e-01 9.74936e-11 8.20436e-10 3 1.431383256616374e+00 1.431383256556355e+00 6.00189e-11 1.60009e-09 ----------------------------------------------------------------------------------------------------- 10 W 1 4.251561824584728e-01 4.251561822818855e-01 1.76587e-10 5.81155e-10 2 -9.463250382416183e-01 -9.463250383927049e-01 1.51087e-10 9.99346e-10 3 1.086823435506520e+00 1.086823435813649e+00 3.07128e-10 4.87783e-09 * ----------------------------------------------------------------------------------------------------- 11 W 1 -2.651994031185356e+00 -2.651994031201927e+00 1.65712e-11 1.45169e-09 2 3.648346640330812e+00 3.648346640220191e+00 1.10621e-10 1.10882e-09 3 2.093996325334155e+00 2.093996325400611e+00 6.64562e-11 1.26960e-09 ----------------------------------------------------------------------------------------------------- 12 W 1 2.313394832609581e+00 2.313394832491951e+00 1.17630e-10 3.19078e-10 2 -2.547283600145022e+00 -2.547283600081652e+00 6.33698e-11 2.84613e-10 3 9.177205737984612e-01 9.177205736390966e-01 1.59365e-10 9.88283e-10 ----------------------------------------------------------------------------------------------------- 13 W 1 1.349609338827621e+00 1.349609338668510e+00 1.59111e-10 3.32625e-10 2 2.220704665942161e+00 2.220704665976644e+00 3.44826e-11 2.59037e-09 3 -1.711207155436715e+00 -1.711207155656503e+00 2.19788e-10 7.93750e-10 ----------------------------------------------------------------------------------------------------- 14 W 1 -1.817420821796388e+00 -1.817420821820100e+00 2.37115e-11 1.02849e-09 2 -1.810184640292563e+00 -1.810184640084241e+00 2.08322e-10 2.36275e-10 3 2.263355979120238e+00 2.263355979288079e+00 1.67841e-10 8.90285e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 7.933519156725828e-01 7.933519157333060e-01 6.07232e-11 1.19441e-09 2 1.640496135196255e+00 1.640496135221905e+00 2.56499e-11 3.47738e-10 3 -1.045460026498072e-01 -1.045460028985075e-01 2.48700e-10 2.01399e-09 ----------------------------------------------------------------------------------------------------- 16 W 1 1.331711842588607e+00 1.331711842453682e+00 1.34925e-10 4.96558e-09 * 2 -1.871473678552494e+00 -1.871473678601080e+00 4.85860e-11 1.80799e-09 3 4.126334350227615e-01 4.126334352695669e-01 2.46805e-10 4.05657e-10 ----------------------------------------------------------------------------------------------------- 17 W 1 1.068879872420146e+00 1.068879872374793e+00 4.53537e-11 1.32451e-09 2 5.374945164127649e-01 5.374945165467655e-01 1.34001e-10 8.64283e-10 3 1.392458835704256e+00 1.392458835709434e+00 5.17786e-12 8.43621e-11 ----------------------------------------------------------------------------------------------------- 18 W 1 2.216623498809641e+00 2.216623498699811e+00 1.09830e-10 3.22760e-10 2 -2.433464839283406e+00 -2.433464839319668e+00 3.62617e-11 1.85878e-09 3 3.985981468073177e+00 3.985981468013458e+00 5.97189e-11 1.89216e-10 ----------------------------------------------------------------------------------------------------- 19 W 1 3.552074690386845e-01 3.552074690761802e-01 3.74957e-11 3.76947e-10 2 2.797166569474427e+00 2.797166569571672e+00 9.72458e-11 1.91792e-08 * 3 -1.551880715474677e+00 -1.551880715427183e+00 4.74938e-11 6.91447e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 3.065867783113345e+00 3.065867783179010e+00 6.56648e-11 5.63849e-10 2 1.083450441587735e+00 1.083450441570964e+00 1.67708e-11 1.87167e-10 3 -3.833314599936857e+00 -3.833314600123621e+00 1.86764e-10 7.88778e-11 ----------------------------------------------------------------------------------------------------- 21 W 1 1.470427201667048e+00 1.470427201606697e+00 6.03513e-11 9.00213e-09 * 2 2.686472735554841e+00 2.686472735396051e+00 1.58790e-10 1.60446e-10 3 -1.308123086126258e+00 -1.308123086067841e+00 5.84168e-11 8.75080e-10 ----------------------------------------------------------------------------------------------------- 22 W 1 2.481623535179090e+00 2.481623535110543e+00 6.85469e-11 4.03149e-10 2 -2.282925050930843e+00 -2.282925050901616e+00 2.92268e-11 6.51852e-10 3 -4.222661408064544e+00 -4.222661407881028e+00 1.83516e-10 8.65910e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 -1.701400497322270e+00 -1.701400497250864e+00 7.14064e-11 6.05049e-11 2 1.378435710334319e+00 1.378435710344128e+00 9.80926e-12 1.18598e-09 3 -9.234279664630555e-01 -9.234279663517891e-01 1.11266e-10 3.70523e-10 ----------------------------------------------------------------------------------------------------- 24 W 1 -3.821685629546727e+00 -3.821685629471017e+00 7.57097e-11 2.78246e-09 2 -1.651013695302223e+00 -1.651013695345517e+00 4.32943e-11 5.54450e-10 3 8.626816679833739e-01 8.626816680577791e-01 7.44053e-11 6.88791e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 3.193025755538058e+00 3.193025755743824e+00 2.05766e-10 1.79933e-09 2 1.474556437047561e+00 1.474556437036718e+00 1.08431e-11 8.64702e-10 3 2.222188409627503e+00 2.222188409692566e+00 6.50631e-11 8.09303e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 -3.538148521183111e+00 -3.538148521001902e+00 1.81210e-10 1.54301e-09 2 2.643136024352947e+00 2.643136024290718e+00 6.22289e-11 5.23464e-10 3 -3.464619245901102e+00 -3.464619245960511e+00 5.94094e-11 1.01678e-09 ----------------------------------------------------------------------------------------------------- 27 W 1 -4.627433621907138e+00 -4.627433621649146e+00 2.57992e-10 1.45925e-09 2 -5.223273333039348e+00 -5.223273332729242e+00 3.10106e-10 3.64648e-09 3 2.050055361783613e+00 2.050055361961745e+00 1.78131e-10 4.83331e-10 ----------------------------------------------------------------------------------------------------- 28 W 1 1.504680786240709e+00 1.504680786280697e+00 3.99880e-11 2.85111e-10 2 -1.471682934244472e+00 -1.471682934164289e+00 8.01834e-11 1.27253e-09 3 -1.821189122210919e+00 -1.821189122201894e+00 9.02523e-12 4.00461e-09 ----------------------------------------------------------------------------------------------------- 29 W 1 2.868985613900765e+00 2.868985614066716e+00 1.65950e-10 6.12950e-10 2 1.182034051703153e+00 1.182034051375819e+00 3.27335e-10 3.76300e-09 3 1.973172243769063e+00 1.973172244173272e+00 4.04209e-10 5.53630e-10 ----------------------------------------------------------------------------------------------------- 30 W 1 -3.510338263691915e+00 -3.510338264201001e+00 5.09086e-10 1.44141e-09 2 -2.964741727550371e+00 -2.964741727537067e+00 1.33045e-11 8.02658e-10 3 -7.549136429857333e-01 -7.549136429502700e-01 3.54633e-11 3.38895e-10 ----------------------------------------------------------------------------------------------------- 31 W 1 -2.858458242629803e+00 -2.858458242569837e+00 5.99663e-11 1.36290e-09 2 2.053440081093472e+00 2.053440081192584e+00 9.91127e-11 7.53791e-10 3 -2.317226170799981e+00 -2.317226170822489e+00 2.25078e-11 6.91796e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 3.518551322593441e+00 3.518551322589288e+00 4.15357e-12 1.27916e-09 2 -5.899450975861619e-01 -5.899450974398719e-01 1.46290e-10 3.51557e-10 3 -1.912285474686126e+00 -1.912285474560693e+00 1.25433e-10 3.94449e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 15, direction = 3: |F_model - F_numer| error = ----------------------- = 2.37886e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Zr | a0 = 4.531070327758789 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 1.413190069749914e+00 1.413190069795728e+00 4.58142e-11 2.73599e-10 2 1.498024667531660e+00 1.498024667534397e+00 2.73737e-12 3.01772e-10 3 1.479110525037253e+00 1.479110525055434e+00 1.81808e-11 1.66033e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 3.401359136841218e-01 3.401359136998092e-01 1.56874e-11 9.91877e-11 2 -4.478863603654511e-01 -4.478863602171838e-01 1.48267e-10 3.24992e-10 3 1.014809246917346e+00 1.014809246920762e+00 3.41527e-12 6.24659e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -6.153895444358612e-01 -6.153895443928459e-01 4.30154e-11 3.25582e-10 2 5.124653880729452e-01 5.124653881371192e-01 6.41740e-11 1.71390e-10 3 -1.073394788225795e+00 -1.073394788218247e+00 7.54818e-12 5.24523e-11 ----------------------------------------------------------------------------------------------------- 4 Zr 1 4.470375754988139e-01 4.470375755258541e-01 2.70402e-11 3.59976e-10 2 -2.719411556131507e-01 -2.719411554980009e-01 1.15150e-10 1.67519e-09 3 -5.361165779499378e-01 -5.361165779956280e-01 4.56901e-11 1.60630e-09 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -2.961788416477671e-01 -2.961788415948629e-01 5.29042e-11 1.09822e-10 2 1.922017077120957e+00 1.922017077137041e+00 1.60834e-11 1.81895e-09 3 1.732993233463879e+00 1.732993233453940e+00 9.93938e-12 1.91825e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -9.084550757519939e-01 -9.084550757109674e-01 4.10265e-11 6.55665e-10 2 -6.005560875413513e-01 -6.005560874565906e-01 8.47606e-11 2.94443e-10 3 6.861370872300379e-01 6.861370872217886e-01 8.24929e-12 2.36531e-10 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -1.147592488393128e+00 -1.147592488372193e+00 2.09357e-11 1.73667e-10 2 5.827432452381150e-01 5.827432452995585e-01 6.14434e-11 1.23311e-09 3 -8.681032022432701e-01 -8.681032023331969e-01 8.99268e-11 2.56417e-10 ----------------------------------------------------------------------------------------------------- 8 Zr 1 2.683372345518609e-01 2.683372345723668e-01 2.05059e-11 1.71457e-09 2 -2.140250809660844e+00 -2.140250809622914e+00 3.79301e-11 1.94273e-10 3 8.091667238040426e-02 8.091667233530762e-02 4.50966e-11 3.50926e-10 ----------------------------------------------------------------------------------------------------- 9 Zr 1 7.312796794955856e-01 7.312796795488035e-01 5.32179e-11 1.81487e-09 2 3.995656626343007e-01 3.995656626186544e-01 1.56462e-11 1.34170e-09 3 7.639072299146361e-01 7.639072298832250e-01 3.14111e-11 4.47047e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -7.087582875438260e-02 -7.087582874226961e-02 1.21130e-11 2.93736e-10 2 -1.601916064652432e+00 -1.601916064639536e+00 1.28955e-11 2.25122e-10 3 1.559546018249173e+00 1.559546018340546e+00 9.13731e-11 3.77015e-10 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -1.890779168342213e+00 -1.890779168369279e+00 2.70661e-11 4.79454e-10 2 -2.030765705822383e-01 -2.030765705785119e-01 3.72638e-12 1.26696e-09 3 -3.962211116818259e-01 -3.962211117948964e-01 1.13070e-10 9.39458e-10 ----------------------------------------------------------------------------------------------------- 12 Zr 1 1.235871869655336e+00 1.235871869541290e+00 1.14046e-10 2.99472e-10 2 -9.896667561000697e-01 -9.896667561585245e-01 5.84548e-11 6.28870e-10 3 -8.133517227687423e-01 -8.133517227782993e-01 9.55691e-12 3.01638e-09 * ----------------------------------------------------------------------------------------------------- 13 Zr 1 -5.488608275537794e-01 -5.488608275842889e-01 3.05095e-11 3.45635e-10 2 3.434162591776282e-01 3.434162592567616e-01 7.91333e-11 3.00717e-10 3 -1.849525248761752e+00 -1.849525248588909e+00 1.72843e-10 9.54155e-10 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -1.145261627008970e+00 -1.145261627017515e+00 8.54450e-12 2.32432e-09 2 -1.104073417013391e+00 -1.104073417055629e+00 4.22382e-11 3.07029e-10 3 1.254219858080298e+00 1.254219858123192e+00 4.28948e-11 3.24014e-11 ----------------------------------------------------------------------------------------------------- 15 Zr 1 1.030746379409249e-01 1.030746380220014e-01 8.10765e-11 1.54550e-10 2 5.730022351610247e-01 5.730022351980023e-01 3.69776e-11 2.69482e-10 3 1.186575726184137e+00 1.186575726223188e+00 3.90508e-11 9.24578e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 1.267344572925832e+00 1.267344572939859e+00 1.40263e-11 8.15195e-10 2 1.522426227773042e+00 1.522426227829154e+00 5.61124e-11 1.62395e-10 3 -9.075356015338579e-02 -9.075356017193914e-02 1.85534e-11 4.13030e-10 ----------------------------------------------------------------------------------------------------- 17 Zr 1 1.559419495998853e+00 1.559419495968432e+00 3.04212e-11 1.30148e-09 2 1.039696439924291e+00 1.039696439910928e+00 1.33629e-11 2.96729e-10 3 2.771741098221226e-01 2.771741097315731e-01 9.05495e-11 9.07973e-10 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -1.203794782343981e+00 -1.203794782325743e+00 1.82381e-11 3.98547e-10 2 4.024206114340071e-01 4.024206115205228e-01 8.65156e-11 1.65269e-09 3 -2.988052279383141e-01 -2.988052280253872e-01 8.70731e-11 2.82342e-10 ----------------------------------------------------------------------------------------------------- 19 Zr 1 -4.752018252700429e-01 -4.752018252789141e-01 8.87124e-12 2.87508e-10 2 9.176384703506025e-01 9.176384703395406e-01 1.10619e-11 2.15190e-10 3 -8.981551898786011e-01 -8.981551898415868e-01 3.70143e-11 5.25148e-10 ----------------------------------------------------------------------------------------------------- 20 Zr 1 1.122852620698982e+00 1.122852620755708e+00 5.67266e-11 1.99701e-10 2 -1.832117581865292e-01 -1.832117581592946e-01 2.72347e-11 5.21442e-11 3 -1.338109115011123e+00 -1.338109115007613e+00 3.50986e-12 2.11268e-10 ----------------------------------------------------------------------------------------------------- 21 Zr 1 1.028409297776168e+00 1.028409297712347e+00 6.38209e-11 4.50090e-10 2 -1.132597919705010e+00 -1.132597919542238e+00 1.62771e-10 2.29644e-09 3 -4.467338860732348e-01 -4.467338861026309e-01 2.93961e-11 4.89709e-10 ----------------------------------------------------------------------------------------------------- 22 Zr 1 -6.356716778777367e-01 -6.356716778993307e-01 2.15939e-11 2.29888e-09 2 6.612770295301165e-01 6.612770295820327e-01 5.19162e-11 1.11424e-09 3 6.478765484828468e-01 6.478765484942099e-01 1.13631e-11 1.85946e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -1.507637194345250e+00 -1.507637194326352e+00 1.88984e-11 8.90341e-11 2 1.583533398581158e+00 1.583533398574450e+00 6.70863e-12 6.63335e-10 3 -1.598149523482179e+00 -1.598149523485619e+00 3.44014e-12 9.14041e-10 ----------------------------------------------------------------------------------------------------- 24 Zr 1 6.031348295468500e-01 6.031348295018301e-01 4.50200e-11 2.61528e-10 2 9.411819260565293e-01 9.411819259715749e-01 8.49544e-11 3.81827e-10 3 1.046934956291896e+00 1.046934956288215e+00 3.68061e-12 7.33351e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -1.137607678903114e+00 -1.137607679036184e+00 1.33070e-10 5.93058e-10 2 -1.880110590191076e+00 -1.880110590069827e+00 1.21250e-10 2.63631e-10 3 3.776067619641037e-01 3.776067619698643e-01 5.76061e-12 6.18158e-10 ----------------------------------------------------------------------------------------------------- 26 Zr 1 1.406133382909095e+00 1.406133382963257e+00 5.41618e-11 8.95601e-11 2 1.121478325273011e+00 1.121478325296217e+00 2.32059e-11 1.53667e-10 3 7.814287017645540e-01 7.814287018809857e-01 1.16432e-10 4.37388e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 6.338754260533930e-01 6.338754260805253e-01 2.71323e-11 2.14620e-09 2 3.454797590675065e-01 3.454797590687146e-01 1.20809e-12 2.36687e-09 3 -1.353315646907189e-01 -1.353315648024529e-01 1.11734e-10 3.86244e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 9.944093759639596e-01 9.944093760077585e-01 4.37989e-11 2.12670e-10 2 -1.017029917844373e+00 -1.017029917865450e+00 2.10776e-11 5.92365e-10 3 -1.220783857597891e+00 -1.220783857542772e+00 5.51188e-11 1.18469e-09 ----------------------------------------------------------------------------------------------------- 29 Zr 1 1.500971985498474e+00 1.500971985604791e+00 1.06317e-10 4.09977e-10 2 4.371331319538821e-01 4.371331318551890e-01 9.86931e-11 1.29144e-10 3 1.986148615726720e+00 1.986148615705748e+00 2.09723e-11 6.13256e-10 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -1.686031163034086e+00 -1.686031163168901e+00 1.34815e-10 3.72735e-10 2 -1.793192166122668e+00 -1.793192166078257e+00 4.44111e-11 8.77485e-10 3 9.303214551536743e-02 9.303214552368833e-02 8.32090e-12 1.63830e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -1.337577411595846e+00 -1.337577411656470e+00 6.06240e-11 1.18367e-10 2 1.485984142559855e-01 1.485984140970725e-01 1.58913e-10 2.88608e-10 3 -1.716484516712919e+00 -1.716484516705262e+00 7.65721e-12 5.14256e-10 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -4.856283269001194e-02 -4.856283267404565e-02 1.59663e-11 5.99753e-10 2 -1.586588695558179e+00 -1.586588695650687e+00 9.25084e-11 9.49267e-10 3 -1.688398343855085e+00 -1.688398343653888e+00 2.01197e-10 4.56408e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 1.06941e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Ag Al Au Co Cu Fe Mg Mo Ni Pb Pd Pt Ta Ti W Zr | a0 = 4.091538186142644 | (Configuration in file "config-AgAlAuCoCuFeMgMoNiPbPdPtTaTiWZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 2.974681497722563e-01 2.974681498261524e-01 5.38961e-11 1.13051e-09 2 1.717818963711398e+00 1.717818963521511e+00 1.89887e-10 9.44215e-10 3 6.372792770036297e-01 6.372792769326803e-01 7.09495e-11 2.63310e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -5.232793301178301e-01 -5.232793301180833e-01 2.53131e-13 1.19765e-09 2 2.360206556748684e-01 2.360206557771301e-01 1.02262e-10 7.73395e-10 3 2.960017377502958e-01 2.960017377243291e-01 2.59666e-11 1.60214e-09 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -2.564958393985601e+00 -2.564958393967745e+00 1.78559e-11 3.24912e-10 2 -2.908939858781288e-01 -2.908939858810147e-01 2.88591e-12 6.20802e-11 3 2.863900376986402e+00 2.863900376990978e+00 4.57545e-12 1.94864e-10 ----------------------------------------------------------------------------------------------------- 4 Pt 1 2.045293366216180e+00 2.045293366219449e+00 3.26983e-12 5.16662e-11 2 9.871607160331755e-01 9.871607160983867e-01 6.52113e-11 2.21012e-10 3 -3.597761037642818e-01 -3.597761038123171e-01 4.80354e-11 3.55217e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 1.962418492011814e+00 1.962418491991328e+00 2.04861e-11 2.87948e-10 2 1.049059268412165e+00 1.049059268275769e+00 1.36395e-10 2.98028e-12 3 -1.496076719575667e+00 -1.496076719683189e+00 1.07522e-10 6.63547e-09 * ----------------------------------------------------------------------------------------------------- 6 Pb 1 3.873160284513996e-01 3.873160284738512e-01 2.24517e-11 5.64321e-09 * 2 2.104855240504579e-01 2.104855240832121e-01 3.27542e-11 1.85166e-10 3 -6.706497488430303e-01 -6.706497488202562e-01 2.27741e-11 4.10530e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -1.545878440250029e+00 -1.545878440279127e+00 2.90981e-11 2.34000e-10 2 1.137644729275879e-01 1.137644728904448e-01 3.71431e-11 2.44846e-10 3 3.347038522652256e-01 3.347038523035228e-01 3.82971e-11 6.61791e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -4.309511708493942e+00 -4.309511708443858e+00 5.00844e-11 4.64544e-11 2 -2.707977223300707e+00 -2.707977223180259e+00 1.20448e-10 1.50411e-10 3 -3.541615038328738e+00 -3.541615038254456e+00 7.42824e-11 5.77791e-10 ----------------------------------------------------------------------------------------------------- 9 W 1 1.256683929683044e+00 1.256683929763244e+00 8.01994e-11 5.87888e-10 2 -9.195867417805275e-01 -9.195867418265598e-01 4.60323e-11 6.07742e-10 3 2.996651236037819e+00 2.996651236085876e+00 4.80567e-11 3.16760e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -2.389316176948608e+00 -2.389316177067888e+00 1.19281e-10 1.30103e-10 2 1.256057145074886e+00 1.256057145056160e+00 1.87255e-11 9.07914e-11 3 -1.436475552951773e+00 -1.436475552986120e+00 3.43467e-11 1.25475e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -6.901429210299171e-01 -6.901429211043899e-01 7.44728e-11 8.86413e-10 2 -1.251623548142975e+00 -1.251623547975906e+00 1.67069e-10 8.08437e-10 3 1.111316967287088e+00 1.111316967260412e+00 2.66769e-11 2.27788e-09 ----------------------------------------------------------------------------------------------------- 12 Co 1 1.397743346384479e+00 1.397743346359459e+00 2.50195e-11 6.84890e-11 2 -1.659251456476295e+00 -1.659251456497383e+00 2.10882e-11 2.42477e-10 3 -1.789402537400864e-02 -1.789402533293882e-02 4.10698e-11 4.50904e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 -7.959460791078745e-01 -7.959460790690263e-01 3.88483e-11 3.96352e-10 2 -2.002607710574939e+00 -2.002607710644702e+00 6.97633e-11 1.55646e-10 3 7.259408639884951e-02 7.259408651538844e-02 1.16539e-10 3.30504e-10 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -5.052016488405116e-01 -5.052016488500861e-01 9.57456e-12 3.22025e-10 2 1.057498644246247e+00 1.057498644302805e+00 5.65581e-11 7.82953e-10 3 2.974204918309619e-01 2.974204918390579e-01 8.09597e-12 4.72958e-11 ----------------------------------------------------------------------------------------------------- 15 Pb 1 3.818643998288830e+00 3.818643998262808e+00 2.60223e-11 3.47863e-10 2 1.463783043008526e+00 1.463783042990826e+00 1.77003e-11 6.89747e-09 * 3 -2.179181258056635e+00 -2.179181258148335e+00 9.16995e-11 6.03187e-10 ----------------------------------------------------------------------------------------------------- 16 Pt 1 1.193988105422126e+00 1.193988105318003e+00 1.04124e-10 1.87895e-10 2 -5.741556207152474e-01 -5.741556207354332e-01 2.01859e-11 3.84846e-10 3 1.514291621314844e+00 1.514291621352092e+00 3.72478e-11 2.68642e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 7.384006076964167e-01 7.384006077753695e-01 7.89528e-11 8.77804e-11 2 1.791001679058633e+00 1.791001679086930e+00 2.82967e-11 9.61002e-10 3 7.668814990932928e-03 7.668815056116812e-03 6.51839e-11 2.65598e-11 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -7.065108953547797e-01 -7.065108953415834e-01 1.31963e-11 1.86279e-10 2 8.731983924136311e-01 8.731983923719492e-01 4.16819e-11 2.98675e-09 * 3 -1.192844306918942e+00 -1.192844307015815e+00 9.68732e-11 8.15846e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.641996206919921e-01 1.641996207639859e-01 7.19938e-11 4.34592e-10 2 -1.738097500778631e-01 -1.738097501306011e-01 5.27381e-11 2.28010e-10 3 4.212445707211572e-02 4.212445707183601e-02 2.79714e-13 2.78091e-11 ----------------------------------------------------------------------------------------------------- 20 Au 1 1.085282222202619e+00 1.085282222168687e+00 3.39329e-11 2.75154e-10 2 6.285973918617523e-03 6.285973920471467e-03 1.85394e-12 1.46555e-10 3 -1.534374127928408e+00 -1.534374127945736e+00 1.73279e-11 1.14542e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 2.011979557406463e+00 2.011979557450530e+00 4.40665e-11 3.75908e-10 2 1.617300047864593e+00 1.617300047829896e+00 3.46965e-11 3.96559e-10 3 3.144023288164115e+00 3.144023288163141e+00 9.73888e-13 2.78237e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 3.376790017447205e+00 3.376790017466206e+00 1.90017e-11 1.01930e-10 2 -3.485255127793554e+00 -3.485255127815303e+00 2.17497e-11 1.07305e-10 3 3.495415737275932e+00 3.495415737297304e+00 2.13718e-11 4.83522e-10 ----------------------------------------------------------------------------------------------------- 23 Ta 1 -2.996163060019560e+00 -2.996163059963745e+00 5.58149e-11 1.85835e-10 2 1.843939543437293e+00 1.843939543436706e+00 5.87308e-13 2.96831e-10 3 -1.978522358267341e+00 -1.978522358240953e+00 2.63884e-11 1.00081e-10 ----------------------------------------------------------------------------------------------------- 24 Ta 1 2.626212497268974e+00 2.626212497272629e+00 3.65441e-12 3.35735e-09 * 2 -2.443367732680080e+00 -2.443367732601313e+00 7.87668e-11 5.72052e-10 3 -1.807974594721526e+00 -1.807974594612677e+00 1.08849e-10 1.09058e-09 ----------------------------------------------------------------------------------------------------- 25 Zr 1 1.285455213594519e+00 1.285455213661772e+00 6.72535e-11 2.28702e-10 2 -1.776989260442257e+00 -1.776989260457478e+00 1.52209e-11 3.52192e-10 3 -2.672928492423294e+00 -2.672928492460785e+00 3.74913e-11 1.13218e-09 ----------------------------------------------------------------------------------------------------- 26 Ti 1 3.927102720590805e-01 3.927102720141574e-01 4.49231e-11 4.45060e-10 2 -8.482991111627304e-01 -8.482991110768610e-01 8.58694e-11 3.39846e-10 3 -6.867027753720095e-01 -6.867027754030358e-01 3.10263e-11 8.83375e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 -9.198205067157470e-01 -9.198205067415208e-01 2.57738e-11 1.87234e-10 2 1.121605566812383e+00 1.121605566846649e+00 3.42666e-11 2.80766e-10 3 3.048027120894274e-02 3.048027117951635e-02 2.94264e-11 6.02890e-10 ----------------------------------------------------------------------------------------------------- 28 Au 1 4.012369208435096e-01 4.012369208092157e-01 3.42939e-11 3.13991e-09 * 2 3.658823486765676e-01 3.658823486857784e-01 9.21080e-12 2.65907e-10 3 3.081344668378402e-01 3.081344668724467e-01 3.46065e-11 3.55742e-10 ----------------------------------------------------------------------------------------------------- 29 Ag 1 -4.061193205067254e+00 -4.061193205057309e+00 9.94493e-12 3.29284e-10 2 3.424858165172849e+00 3.424858165170608e+00 2.24132e-12 1.80644e-10 3 3.155360803849872e+00 3.155360803863793e+00 1.39209e-11 1.10908e-09 ----------------------------------------------------------------------------------------------------- 30 Al 1 -9.281295262384002e-01 -9.281295262078517e-01 3.05485e-11 9.74266e-11 2 6.082539014185958e-01 6.082539014300348e-01 1.14390e-11 3.09404e-10 3 1.043352491672049e+00 1.043352491708138e+00 3.60898e-11 6.00668e-09 * ----------------------------------------------------------------------------------------------------- 31 Fe 1 -1.394206850436296e+00 -1.394206850456821e+00 2.05247e-11 7.48842e-09 * 2 -1.450359449095631e-01 -1.450359448511957e-01 5.83674e-11 5.58148e-10 3 -5.236723257030399e-01 -5.236723257362935e-01 3.32536e-11 6.82031e-09 * ----------------------------------------------------------------------------------------------------- 32 Co 1 -1.115636028345607e-01 -1.115636028123810e-01 2.21798e-11 2.18310e-10 2 -1.465120837977611e+00 -1.465120837988070e+00 1.04596e-11 9.05964e-10 3 -1.252032549718223e+00 -1.252032549735073e+00 1.68501e-11 1.09914e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 17, direction = 3: |F_model - F_numer| error = ----------------------- = 8.49986e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.61943e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.61943e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.