!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 Supported species : Fe P 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 = Fe | a0 = 3.611098289489746 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 3.603625444986310e-01 3.603625444802182e-01 1.84128e-11 1.63028e-10 2 -5.247688920899892e-02 -5.247688923216180e-02 2.31629e-11 1.44822e-10 3 -4.185874882485584e-01 -4.185874882573120e-01 8.75355e-12 9.30654e-11 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.849842539007918e-01 -5.849842538752599e-01 2.55319e-11 4.57248e-10 2 3.298131659587188e-01 3.298131659639601e-01 5.24125e-12 1.27349e-09 3 9.219244534041535e-01 9.219244533987071e-01 5.44642e-12 2.66349e-09 * ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.455203464581994e+00 1.455203464525234e+00 5.67597e-11 2.83452e-10 2 2.389395730185331e-01 2.389395729974670e-01 2.10661e-11 8.11544e-11 3 -1.418156599438065e+00 -1.418156599475751e+00 3.76861e-11 3.46996e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 6.632938245052713e-01 6.632938245148560e-01 9.58467e-12 1.33158e-10 2 3.479356900268888e-01 3.479356900355172e-01 8.62832e-12 6.93553e-10 3 5.349216129223890e-01 5.349216129091474e-01 1.32416e-11 2.68192e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 9.632709514668737e-02 9.632709514881349e-02 2.12612e-12 1.61155e-10 2 2.986770390189090e-01 2.986770390048062e-01 1.41028e-11 2.83278e-10 3 6.513995303269796e-01 6.513995303162359e-01 1.07437e-11 1.21001e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.789672506947908e-01 -7.789672507077222e-01 1.29314e-11 4.31003e-11 2 5.688902975393492e-01 5.688902975492103e-01 9.86111e-12 1.11990e-10 3 4.825924603435973e-01 4.825924603369953e-01 6.60200e-12 1.73557e-11 ----------------------------------------------------------------------------------------------------- 7 Fe 1 4.218575816042547e-01 4.218575816191689e-01 1.49142e-11 2.13760e-11 2 -2.492627456533049e+00 -2.492627456538966e+00 5.91704e-12 2.03790e-10 3 -2.741121297342765e+00 -2.741121297345564e+00 2.79909e-12 2.07355e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -1.833051799998578e+00 -1.833051799992461e+00 6.11666e-12 4.81948e-10 2 -2.189921612970712e+00 -2.189921613008117e+00 3.74043e-11 6.76880e-10 3 -8.914919090887696e-01 -8.914919090895623e-01 7.92699e-13 1.25821e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.904453196997799e-01 1.904453196986870e-01 1.09293e-12 1.30481e-09 2 -1.667608245978356e+00 -1.667608246007621e+00 2.92653e-11 2.00222e-10 3 -1.468865432019208e+00 -1.468865432015438e+00 3.77076e-12 1.74833e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -1.353660352543612e+00 -1.353660352588570e+00 4.49585e-11 3.61593e-11 2 1.084709933331861e+00 1.084709933326557e+00 5.30442e-12 1.78294e-10 3 -1.486882958552229e+00 -1.486882958547156e+00 5.07305e-12 1.12079e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -8.590614036607945e-01 -8.590614036856082e-01 2.48137e-11 1.19687e-09 2 -1.392543316414769e+00 -1.392543316433276e+00 1.85063e-11 1.88372e-10 3 1.268545715661784e+00 1.268545715651234e+00 1.05500e-11 1.30710e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 4.246507685312014e-01 4.246507685095263e-01 2.16751e-11 8.66122e-11 2 1.557594392540139e+00 1.557594392553729e+00 1.35902e-11 1.78749e-10 3 1.157018925794620e+00 1.157018925763845e+00 3.07752e-11 1.72654e-09 * ----------------------------------------------------------------------------------------------------- 13 Fe 1 -1.044793381884267e+00 -1.044793381872882e+00 1.13847e-11 3.20958e-10 2 -2.238075775822822e+00 -2.238075775741027e+00 8.17950e-11 7.36100e-11 3 -3.166656448798348e+00 -3.166656448747114e+00 5.12337e-11 5.63786e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 4.035955497876411e-01 4.035955498168045e-01 2.91634e-11 1.57606e-10 2 6.067156430253515e-01 6.067156429675918e-01 5.77597e-11 7.23740e-10 3 1.558408972546059e-01 1.558408972866706e-01 3.20647e-11 1.08233e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 3.130304944286408e+00 3.130304944272724e+00 1.36842e-11 1.04488e-10 2 2.849093484439221e-01 2.849093484934289e-01 4.95068e-11 3.91611e-11 3 1.090790609505084e+00 1.090790609518309e+00 1.32243e-11 8.75149e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 1.278195225040219e+00 1.278195225040262e+00 4.35207e-14 4.04358e-10 2 2.095665998961561e+00 2.095665998959113e+00 2.44826e-12 5.10189e-10 3 1.397283289954775e+00 1.397283289825738e+00 1.29037e-10 4.62870e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -2.067680660994163e+00 -2.067680661001959e+00 7.79599e-12 1.08453e-10 2 -5.587534210001474e-01 -5.587534209888679e-01 1.12794e-11 2.10948e-10 3 3.623927972630796e-01 3.623927972884229e-01 2.53433e-11 1.18804e-09 ----------------------------------------------------------------------------------------------------- 18 Fe 1 1.604969186266391e+00 1.604969186121865e+00 1.44525e-10 4.76655e-10 2 1.556717093175062e+00 1.556717093060444e+00 1.14618e-10 7.33654e-10 3 5.350822865335171e-01 5.350822865573075e-01 2.37904e-11 8.90194e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 4.458583044280134e-01 4.458583044472800e-01 1.92666e-11 4.67891e-10 2 4.776941733644940e-02 4.776941731177576e-02 2.46736e-11 3.47858e-10 3 9.239180520246779e-02 9.239180520401884e-02 1.55105e-12 3.13791e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 6.689449318553899e-01 6.689449318110930e-01 4.42969e-11 7.09018e-11 2 4.705368904410663e-01 4.705368905398561e-01 9.87899e-11 2.42048e-09 * 3 -4.757479019811366e-01 -4.757479020050329e-01 2.38963e-11 6.28954e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.071101359250699e+00 -1.071101359263400e+00 1.27001e-11 1.74091e-09 * 2 4.580379132770130e-01 4.580379132828968e-01 5.88374e-12 2.73426e-10 3 7.810759657901692e-01 7.810759656778121e-01 1.12357e-10 1.54283e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 1.531607446309632e-01 1.531607445938941e-01 3.70691e-11 2.16233e-10 2 2.405092061895199e+00 2.405092061887886e+00 7.31326e-12 6.93823e-11 3 2.723783060691449e+00 2.723783060671300e+00 2.01488e-11 1.68727e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.250285454188724e-01 -6.250285454111628e-01 7.70961e-12 2.93489e-10 2 6.525366130567040e-01 6.525366130667278e-01 1.00239e-11 1.34185e-10 3 -4.603732081492655e-01 -4.603732081291444e-01 2.01211e-11 2.28199e-09 * ----------------------------------------------------------------------------------------------------- 24 Fe 1 3.782501645706616e-01 3.782501646237196e-01 5.30581e-11 5.08815e-10 2 4.735608723011420e-01 4.735608723460637e-01 4.49217e-11 3.20752e-10 3 -8.726124037889926e-01 -8.726124037760853e-01 1.29073e-11 7.34521e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -3.965843060862506e-01 -3.965843061146447e-01 2.83941e-11 3.52626e-09 * 2 -7.145855076456158e-01 -7.145855076501829e-01 4.56712e-12 2.20405e-11 3 7.434322252217302e-01 7.434322252016223e-01 2.01079e-11 7.36624e-11 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.468472146637810e+00 -1.468472146658047e+00 2.02378e-11 1.24955e-08 * 2 7.101985431626159e-01 7.101985431563249e-01 6.29097e-12 1.43535e-10 3 -1.173607388038364e+00 -1.173607388062964e+00 2.46008e-11 4.52852e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.495632672181243e+00 1.495632672101818e+00 7.94245e-11 7.41212e-10 2 -3.120680976496767e+00 -3.120680976526435e+00 2.96678e-11 1.78162e-10 3 4.522794000244959e-02 4.522794004200915e-02 3.95596e-11 4.64260e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.544951164208623e+00 -1.544951164202846e+00 5.77671e-12 3.23749e-10 2 1.436879958243248e+00 1.436879958239573e+00 3.67439e-12 3.47788e-10 3 -3.877380358747281e-01 -3.877380358826091e-01 7.88103e-12 2.03355e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -3.775498194300416e-01 -3.775498194325125e-01 2.47091e-12 3.88247e-10 2 -8.702239295761267e-01 -8.702239295138716e-01 6.22551e-11 6.27438e-10 3 1.428825738609075e+00 1.428825738620903e+00 1.18283e-11 1.43972e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -5.378680916462782e-01 -5.378680916556953e-01 9.41702e-12 1.24235e-10 2 5.597649975911514e-02 5.597649976149895e-02 2.38381e-12 1.90410e-10 3 -4.541456258184389e-02 -4.541456259939104e-02 1.75471e-11 3.79319e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 8.211205920907877e-02 8.211205919511111e-02 1.39677e-11 1.63089e-10 2 -9.844293720048365e-01 -9.844293719817715e-01 2.30650e-11 5.47016e-10 3 -7.904215612716213e-02 -7.904215613577514e-02 8.61301e-12 3.71353e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 1.290590155531742e+00 1.290590155509163e+00 2.25793e-11 3.71647e-10 2 6.007695591393505e-01 6.007695591563150e-01 1.69645e-11 8.48706e-11 3 7.137684755475078e-01 7.137684755882596e-01 4.07518e-11 2.28075e-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 = 27, direction = 3: |F_model - F_numer| error = ----------------------- = 8.74671e-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 = P | a0 = 3.8563308715820312 | (Configuration in file "config-P.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 P 1 3.818703362389390e-01 3.818703362337270e-01 5.21200e-12 4.82375e-11 2 5.825445469603984e-01 5.825445469668162e-01 6.41787e-12 7.91534e-11 3 3.421184591931376e-01 3.421184591904026e-01 2.73498e-12 5.00337e-10 ----------------------------------------------------------------------------------------------------- 2 P 1 5.989315416734197e-01 5.989315416746381e-01 1.21847e-12 3.64172e-09 * 2 -1.205176668623621e+00 -1.205176668632100e+00 8.47900e-12 1.87730e-10 3 -1.431225315990128e+00 -1.431225315996241e+00 6.11289e-12 2.03524e-10 ----------------------------------------------------------------------------------------------------- 3 P 1 6.825609595406036e-01 6.825609594955813e-01 4.50223e-11 1.86249e-10 2 -1.384978500400063e+00 -1.384978500392183e+00 7.87970e-12 6.53693e-11 3 5.929615394224745e-01 5.929615394295403e-01 7.06579e-12 1.41718e-10 ----------------------------------------------------------------------------------------------------- 4 P 1 1.465616142240173e-01 1.465616142258193e-01 1.80209e-12 1.20344e-10 2 1.653019781367233e+00 1.653019781369408e+00 2.17537e-12 2.52729e-10 3 9.688340146669205e-01 9.688340146569979e-01 9.92262e-12 2.03024e-10 ----------------------------------------------------------------------------------------------------- 5 P 1 1.249948843573279e-01 1.249948843611453e-01 3.81742e-12 5.47440e-10 2 1.407965382001771e+00 1.407965382019997e+00 1.82259e-11 5.62788e-11 3 1.334383642072452e+00 1.334383642073236e+00 7.84928e-13 4.04437e-10 ----------------------------------------------------------------------------------------------------- 6 P 1 -1.145951054878333e+00 -1.145951054876472e+00 1.86073e-12 2.09290e-11 2 -3.658710397391144e-01 -3.658710397372688e-01 1.84563e-12 1.92893e-10 3 1.389303464006931e+00 1.389303464016000e+00 9.06830e-12 3.67798e-10 ----------------------------------------------------------------------------------------------------- 7 P 1 -1.140953046236084e+00 -1.140953046298748e+00 6.26650e-11 5.15239e-11 2 1.154572536013837e+00 1.154572536011935e+00 1.90181e-12 1.25330e-09 3 -4.239506655341519e-01 -4.239506655315621e-01 2.58982e-12 2.03925e-10 ----------------------------------------------------------------------------------------------------- 8 P 1 -1.773149558430601e+00 -1.773149558408232e+00 2.23686e-11 2.95961e-10 2 4.430500967711579e-01 4.430500967647251e-01 6.43285e-12 9.33975e-11 3 -6.913617689734061e-01 -6.913617689338434e-01 3.95627e-11 2.92758e-10 ----------------------------------------------------------------------------------------------------- 9 P 1 9.073753287995105e-01 9.073753287872630e-01 1.22475e-11 1.13959e-10 2 4.032157499901288e-01 4.032157499883773e-01 1.75143e-12 5.15215e-11 3 8.368083958487231e-01 8.368083958536661e-01 4.94293e-12 1.70269e-09 * ----------------------------------------------------------------------------------------------------- 10 P 1 -8.723927661357417e-01 -8.723927661396984e-01 3.95672e-12 1.73584e-10 2 -1.228991476120193e+00 -1.228991476116322e+00 3.87157e-12 2.31173e-10 3 5.885027166170559e-01 5.885027166095599e-01 7.49600e-12 3.83067e-11 ----------------------------------------------------------------------------------------------------- 11 P 1 -1.873302599926110e+00 -1.873302599916000e+00 1.01099e-11 9.68512e-11 2 6.896020120105262e-01 6.896020120050108e-01 5.51537e-12 1.56468e-10 3 -7.649802280358311e-01 -7.649802280169934e-01 1.88377e-11 2.43549e-10 ----------------------------------------------------------------------------------------------------- 12 P 1 6.126624338525138e-01 6.126624338610855e-01 8.57170e-12 4.26588e-11 2 -5.679005253005663e-01 -5.679005252989258e-01 1.64058e-12 3.96684e-11 3 -1.109730820764204e+00 -1.109730820757998e+00 6.20592e-12 1.18666e-10 ----------------------------------------------------------------------------------------------------- 13 P 1 1.404968845787353e+00 1.404968845842183e+00 5.48306e-11 1.57100e-10 2 3.998180008492228e-01 3.998180008424703e-01 6.75249e-12 1.29164e-10 3 -3.356786115199968e-01 -3.356786114333406e-01 8.66562e-11 8.91206e-11 ----------------------------------------------------------------------------------------------------- 14 P 1 -7.469398466931025e-01 -7.469398466907139e-01 2.38864e-12 7.28008e-10 2 -8.465766973857441e-01 -8.465766973782458e-01 7.49834e-12 2.86926e-11 3 9.077845300493455e-01 9.077845300454039e-01 3.94151e-12 1.31871e-10 ----------------------------------------------------------------------------------------------------- 15 P 1 -5.914877787042228e-01 -5.914877787184905e-01 1.42677e-11 7.83774e-11 2 1.385057784322591e-01 1.385057784039102e-01 2.83489e-11 1.07807e-10 3 -2.296192375473102e-01 -2.296192374902042e-01 5.71060e-11 8.50434e-11 ----------------------------------------------------------------------------------------------------- 16 P 1 6.304458719993221e-01 6.304458719711522e-01 2.81699e-11 1.86295e-10 2 -5.595153780827344e-01 -5.595153780925233e-01 9.78884e-12 1.01092e-10 3 1.653807859836165e+00 1.653807859814703e+00 2.14613e-11 3.59620e-10 ----------------------------------------------------------------------------------------------------- 17 P 1 1.193248725200934e+00 1.193248725188852e+00 1.20819e-11 3.30798e-10 2 8.261897985992428e-01 8.261897985515464e-01 4.76964e-11 3.71057e-09 * 3 2.689632810376923e-01 2.689632809615065e-01 7.61858e-11 7.73423e-11 ----------------------------------------------------------------------------------------------------- 18 P 1 -1.570778252968561e+00 -1.570778252967637e+00 9.23928e-13 1.59470e-11 2 -2.592475196522078e+00 -2.592475196501989e+00 2.00888e-11 1.09729e-08 * 3 -2.067027218507527e+00 -2.067027218416146e+00 9.13802e-11 2.27895e-10 ----------------------------------------------------------------------------------------------------- 19 P 1 -4.348461824777446e-01 -4.348461824881695e-01 1.04248e-11 1.12265e-10 2 7.499854436346103e-01 7.499854436259688e-01 8.64153e-12 1.16843e-10 3 -1.055741074482573e+00 -1.055741074482889e+00 3.15303e-13 2.29635e-09 * ----------------------------------------------------------------------------------------------------- 20 P 1 7.699656012674709e-01 7.699656012645842e-01 2.88669e-12 6.94997e-11 2 -4.374126495816812e-01 -4.374126495880072e-01 6.32605e-12 4.65829e-09 * 3 -1.186900298555495e+00 -1.186900298552996e+00 2.49911e-12 2.14848e-10 ----------------------------------------------------------------------------------------------------- 21 P 1 3.996688914112774e-01 3.996688914233905e-01 1.21131e-11 4.41316e-10 2 1.118104445413466e-01 1.118104445361346e-01 5.21201e-12 9.65619e-11 3 -5.736954203372618e-01 -5.736954202898943e-01 4.73676e-11 4.34658e-11 ----------------------------------------------------------------------------------------------------- 22 P 1 -2.181773714878716e-01 -2.181773715144915e-01 2.66199e-11 5.56181e-10 2 3.993572728941545e-01 3.993572728844829e-01 9.67160e-12 2.55029e-10 3 9.422664424960462e-01 9.422664424780527e-01 1.79935e-11 7.91511e-09 * ----------------------------------------------------------------------------------------------------- 23 P 1 -4.688023888367562e-01 -4.688023888308763e-01 5.87996e-12 4.75256e-09 * 2 -1.260063849694237e-01 -1.260063850014912e-01 3.20675e-11 1.27600e-10 3 -2.893886118990954e-01 -2.893886119066771e-01 7.58171e-12 3.07587e-12 ----------------------------------------------------------------------------------------------------- 24 P 1 2.280726497166974e+00 2.280726497193996e+00 2.70215e-11 5.33569e-10 2 1.172438926701522e+00 1.172438926696382e+00 5.13944e-12 1.00371e-10 3 1.501456363818611e+00 1.501456363850209e+00 3.15978e-11 5.45721e-10 ----------------------------------------------------------------------------------------------------- 25 P 1 -9.622589023934289e-01 -9.622589023553350e-01 3.80940e-11 1.44747e-09 * 2 -2.144943212056591e+00 -2.144943212075083e+00 1.84923e-11 2.14460e-09 * 3 -1.735843928854993e+00 -1.735843928861896e+00 6.90226e-12 1.38147e-10 ----------------------------------------------------------------------------------------------------- 26 P 1 -3.053481675240631e-01 -3.053481675558546e-01 3.17915e-11 2.11457e-10 2 4.689386887254485e-01 4.689386886928951e-01 3.25534e-11 1.39738e-09 * 3 -5.381884808982420e-02 -5.381884815697498e-02 6.71508e-11 2.57531e-10 ----------------------------------------------------------------------------------------------------- 27 P 1 2.354916596812818e-01 2.354916596787299e-01 2.55196e-12 2.37293e-10 2 1.382551975685262e+00 1.382551975687078e+00 1.81655e-12 2.10857e-10 3 9.161695178855778e-02 9.161695179357926e-02 5.02148e-12 6.41705e-10 ----------------------------------------------------------------------------------------------------- 28 P 1 4.369876514171981e-01 4.369876514261681e-01 8.96999e-12 3.45164e-10 2 1.732360608502967e+00 1.732360608520914e+00 1.79470e-11 2.26510e-10 3 2.024318843751284e+00 2.024318843745413e+00 5.87086e-12 3.84805e-09 * ----------------------------------------------------------------------------------------------------- 29 P 1 2.578371803598708e+00 2.578371803604069e+00 5.36060e-12 6.78022e-11 2 -1.893993096545723e-01 -1.893993096704929e-01 1.59206e-11 3.70271e-09 * 3 -5.771309694237186e-01 -5.771309693780098e-01 4.57088e-11 4.37219e-10 ----------------------------------------------------------------------------------------------------- 30 P 1 -1.306792280867864e+00 -1.306792280769351e+00 9.85139e-11 2.19373e-10 2 -1.144644517068899e+00 -1.144644517076143e+00 7.24421e-12 1.52367e-10 3 1.431273075093545e-01 1.431273075050045e-01 4.34996e-12 1.75133e-10 ----------------------------------------------------------------------------------------------------- 31 P 1 4.116788302424430e-02 4.116788302463861e-02 3.94310e-13 2.62115e-10 2 -5.084669437115874e-01 -5.084669437367165e-01 2.51291e-11 1.09869e-10 3 -7.027479573785586e-01 -7.027479574017857e-01 2.32272e-11 1.96993e-10 ----------------------------------------------------------------------------------------------------- 32 P 1 -1.482033168061050e-02 -1.482033168570166e-02 5.09116e-12 1.18122e-10 2 -4.135685444642192e-01 -4.135685444647915e-01 5.72264e-13 3.76500e-11 3 -3.574128362206757e-01 -3.574128362236628e-01 2.98706e-12 1.26319e-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 = 3: |F_model - F_numer| error = ----------------------- = 1.24772e-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 = Fe P | a0 = 3.5790050780068663 | (Configuration in file "config-FeP.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 P 1 -3.757177602993068e+00 -3.757177602978739e+00 1.43294e-11 2.24277e-10 2 -3.632346375687716e-01 -3.632346375580148e-01 1.07568e-11 6.50560e-11 3 -2.332744193259492e+00 -2.332744193259672e+00 1.79856e-13 1.31846e-11 ----------------------------------------------------------------------------------------------------- 2 P 1 -1.369482049209011e+00 -1.369482049221626e+00 1.26159e-11 1.65468e-10 2 8.565395403687771e-01 8.565395403610517e-01 7.72538e-12 1.41714e-10 3 -5.871305033475177e+00 -5.871305033521268e+00 4.60911e-11 1.88138e-10 ----------------------------------------------------------------------------------------------------- 3 P 1 2.384936163426693e+00 2.384936163469491e+00 4.27982e-11 1.82003e-10 2 -2.619949161511608e+00 -2.619949161530029e+00 1.84217e-11 7.97241e-10 3 3.601696431568823e+00 3.601696431546783e+00 2.20406e-11 2.04489e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -1.134797194357798e+00 -1.134797194356077e+00 1.72085e-12 1.13116e-11 2 3.017778399970953e+00 3.017778399948033e+00 2.29194e-11 2.45644e-10 3 -1.111167561161842e+00 -1.111167561179102e+00 1.72602e-11 6.62381e-12 ----------------------------------------------------------------------------------------------------- 5 P 1 1.099282524825992e+00 1.099282524807012e+00 1.89795e-11 1.82063e-10 2 4.073040770531771e-01 4.073040770315003e-01 2.16767e-11 8.74550e-11 3 1.571613708368320e+00 1.571613708363031e+00 5.28844e-12 3.40783e-10 ----------------------------------------------------------------------------------------------------- 6 P 1 -9.271667513506289e-01 -9.271667513880391e-01 3.74102e-11 2.16274e-10 2 9.828875183601496e-01 9.828875184133981e-01 5.32484e-11 2.18397e-10 3 1.358861964815743e+00 1.358861964795089e+00 2.06537e-11 1.33352e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -1.453103410056652e+00 -1.453103410064005e+00 7.35323e-12 1.86561e-10 2 1.037860619022390e+00 1.037860619019661e+00 2.72915e-12 7.46796e-11 3 -2.903434855451956e-01 -2.903434855502848e-01 5.08921e-12 1.93873e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 3.076904322094834e+00 3.076904322086329e+00 8.50431e-12 3.29317e-10 2 -2.179350651029043e+00 -2.179350651028833e+00 2.10054e-13 1.67275e-10 3 2.301016362194261e+00 2.301016362169843e+00 2.44182e-11 3.66882e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 8.132283771178856e-01 8.132283771305032e-01 1.26176e-11 7.17711e-10 2 9.047361976752991e-02 9.047361977826644e-02 1.07365e-11 1.12184e-10 3 7.874583208751469e-01 7.874583208789909e-01 3.84404e-12 6.76359e-11 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -4.298833713576611e-01 -4.298833713434770e-01 1.41840e-11 3.89228e-10 2 -2.960344663423932e-01 -2.960344663709257e-01 2.85325e-11 6.76846e-11 3 -1.590378683776295e+00 -1.590378683761062e+00 1.52331e-11 1.36169e-10 ----------------------------------------------------------------------------------------------------- 11 P 1 1.074883261869532e+00 1.074883261816916e+00 5.26157e-11 2.80576e-10 2 9.671212965388264e-02 9.671212978422981e-02 1.30347e-10 1.63001e-10 3 9.143681426790853e-01 9.143681426895228e-01 1.04375e-11 1.18176e-09 * ----------------------------------------------------------------------------------------------------- 12 Fe 1 -1.101769976550496e+00 -1.101769976546927e+00 3.56937e-12 4.33669e-11 2 -1.373075242093784e+00 -1.373075242088057e+00 5.72720e-12 1.10999e-10 3 1.426929665260991e+00 1.426929665239349e+00 2.16416e-11 1.00850e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 2.442223716800370e+00 2.442223716808797e+00 8.42748e-12 9.51537e-11 2 1.631318100150740e+00 1.631318100111997e+00 3.87432e-11 8.92593e-11 3 -6.444476106403741e-01 -6.444476106570252e-01 1.66510e-11 1.41733e-10 ----------------------------------------------------------------------------------------------------- 14 P 1 -2.093952544157255e+00 -2.093952544166028e+00 8.77298e-12 9.90577e-11 2 -1.360028291669675e+00 -1.360028291689608e+00 1.99334e-11 4.49287e-11 3 1.281353490658023e+00 1.281353490641489e+00 1.65332e-11 9.15072e-11 ----------------------------------------------------------------------------------------------------- 15 P 1 -1.017565778230755e+00 -1.017565778214477e+00 1.62779e-11 1.56192e-10 2 -1.981979367377580e-01 -1.981979367304472e-01 7.31082e-12 7.99847e-11 3 -1.968289838215327e+00 -1.968289838147589e+00 6.77380e-11 1.18780e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 2.888613782892980e+00 2.888613782900678e+00 7.69784e-12 2.12299e-10 2 4.126164361241949e-01 4.126164361782010e-01 5.40061e-11 1.55565e-09 * 3 -3.424987176481954e-01 -3.424987176248093e-01 2.33861e-11 4.13549e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.478680219239454e+00 -1.478680219226271e+00 1.31832e-11 4.09835e-10 2 -2.274030840231013e+00 -2.274030840234168e+00 3.15437e-12 6.46230e-11 3 1.396975018828151e+00 1.396975018925875e+00 9.77238e-11 1.55215e-10 ----------------------------------------------------------------------------------------------------- 18 P 1 1.164699808427818e+00 1.164699808438307e+00 1.04889e-11 3.25478e-10 2 2.387178558626702e+00 2.387178558624186e+00 2.51621e-12 2.55608e-10 3 -4.460134661686147e+00 -4.460134661678675e+00 7.47136e-12 3.02050e-10 ----------------------------------------------------------------------------------------------------- 19 P 1 -4.267548790943456e+00 -4.267548790942750e+00 7.06102e-13 8.21996e-10 2 -8.598272316910652e-01 -8.598272316998513e-01 8.78608e-12 1.94832e-10 3 3.058547250641294e+00 3.058547250590672e+00 5.06222e-11 2.52086e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 1.655403759475078e+00 1.655403759482793e+00 7.71494e-12 9.91629e-12 2 -1.166531865179421e+00 -1.166531865171177e+00 8.24363e-12 1.63086e-10 3 7.187478930348140e-01 7.187478930540373e-01 1.92233e-11 1.37842e-10 ----------------------------------------------------------------------------------------------------- 21 P 1 -1.230187921513466e+00 -1.230187921475240e+00 3.82263e-11 1.61681e-10 2 -2.687755492988595e+00 -2.687755493048306e+00 5.97113e-11 3.63437e-10 3 -7.977944558630286e+00 -7.977944558724896e+00 9.46097e-11 7.75894e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 7.462304723770469e-01 7.462304723676088e-01 9.43812e-12 2.09357e-09 * 2 -2.561609911366774e+00 -2.561609911347296e+00 1.94778e-11 5.31065e-10 3 6.522806818902692e-01 6.522806819516968e-01 6.14275e-11 1.97284e-10 ----------------------------------------------------------------------------------------------------- 23 P 1 -1.679600025421920e+00 -1.679600025417004e+00 4.91629e-12 7.25168e-10 2 5.266375586122498e+00 5.266375586108558e+00 1.39400e-11 1.00022e-10 3 1.606108641521867e+00 1.606108641474002e+00 4.78653e-11 7.17124e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 6.957496571428920e+00 6.957496571407030e+00 2.18900e-11 4.98757e-10 2 8.052150839056711e-01 8.052150838428006e-01 6.28705e-11 1.23612e-09 * 3 4.596127046372068e+00 4.596127046420313e+00 4.82450e-11 7.50417e-10 ----------------------------------------------------------------------------------------------------- 25 P 1 -4.849386294499602e+00 -4.849386294492177e+00 7.42517e-12 7.10090e-10 2 -2.433161871126465e+00 -2.433161871137353e+00 1.08882e-11 9.99774e-11 3 -3.118351850980736e+00 -3.118351851028062e+00 4.73257e-11 8.60361e-11 ----------------------------------------------------------------------------------------------------- 26 P 1 3.869982536665966e+00 3.869982536717647e+00 5.16809e-11 2.11613e-10 2 3.389256448423351e+00 3.389256448453765e+00 3.04143e-11 1.34806e-10 3 1.074673525337677e+00 1.074673525346630e+00 8.95350e-12 2.22762e-10 ----------------------------------------------------------------------------------------------------- 27 P 1 3.044131243404271e-01 3.044131243525142e-01 1.20871e-11 3.01483e-10 2 -2.749791286611587e+00 -2.749791286684797e+00 7.32099e-11 3.34090e-10 3 8.183805541761362e-01 8.183805541676302e-01 8.50597e-12 3.84164e-10 ----------------------------------------------------------------------------------------------------- 28 P 1 8.495940479043682e-02 8.495940479129276e-02 8.55940e-13 6.18128e-11 2 9.542459054729434e-01 9.542459055183335e-01 4.53901e-11 1.34263e-10 3 2.125858620940047e+00 2.125858620918622e+00 2.14255e-11 2.08127e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -2.277248371220744e+00 -2.277248371225006e+00 4.26192e-12 1.96136e-10 2 -1.277785722488992e-01 -1.277785722532345e-01 4.33525e-12 1.21278e-09 * 3 5.634369998405926e-01 5.634369998015065e-01 3.90861e-11 3.36449e-10 ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.241227570468778e-01 -1.241227570586546e-01 1.17767e-11 9.18331e-10 2 8.392281614640873e-01 8.392281614772309e-01 1.31436e-11 1.54129e-10 3 7.048051231757910e-01 7.048051232259598e-01 5.01688e-11 1.65572e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 3.381620124399541e-03 3.381620140925327e-03 1.65258e-11 5.30510e-10 2 3.254708750460888e-01 3.254708750489643e-01 2.87548e-12 2.91645e-10 3 6.112511795773419e-01 6.112511795636242e-01 1.37177e-11 3.75616e-10 ----------------------------------------------------------------------------------------------------- 32 Fe 1 6.250336114904684e-01 6.250336115046521e-01 1.41837e-11 2.15031e-10 2 7.498963988637151e-01 7.498963988932621e-01 2.95470e-11 1.02468e-09 3 -1.462884426737376e+00 -1.462884426738680e+00 1.30429e-12 1.16365e-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 = 1: |F_model - F_numer| error = ----------------------- = 4.88694e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.88694e-09 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: A Comment: The letter grade A was assigned because the normalized error in the computation was 4.88694e-09 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.