!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_000 Supported species : B N 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 = B | a0 = 2.740595817565918 | (Configuration in file "config-B.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 B 1 1.206642773568532e+01 1.206642773551646e+01 1.68864e-10 9.11562e-10 2 4.380197824444617e+00 4.380197824175631e+00 2.68987e-10 3.63705e-10 3 5.815768013394809e+00 5.815768013224651e+00 1.70158e-10 1.18363e-10 ----------------------------------------------------------------------------------------------------- 2 B 1 -7.026629115496415e+00 -7.026629115440700e+00 5.57145e-11 1.26609e-09 2 -2.298408429525101e+00 -2.298408429568634e+00 4.35332e-11 1.67078e-10 3 5.245757331015930e+00 5.245757331115803e+00 9.98730e-11 3.74289e-09 ----------------------------------------------------------------------------------------------------- 3 B 1 -5.491172383211142e+00 -5.491172382753695e+00 4.57447e-10 2.18395e-09 2 6.649212319327114e+00 6.649212319432699e+00 1.05586e-10 1.44854e-09 3 -8.108117428875593e+00 -8.108117428882412e+00 6.81943e-12 5.27882e-10 ----------------------------------------------------------------------------------------------------- 4 B 1 7.908448676074435e+00 7.908448675854133e+00 2.20303e-10 1.96908e-09 2 2.230237052651051e+00 2.230237052474121e+00 1.76930e-10 7.57650e-10 3 3.126312489621812e+00 3.126312489849589e+00 2.27778e-10 1.68777e-10 ----------------------------------------------------------------------------------------------------- 5 B 1 3.955834344898604e+00 3.955834345086565e+00 1.87961e-10 6.48726e-10 2 7.018782867391286e+00 7.018782867473925e+00 8.26397e-11 3.99662e-10 3 7.738662652631343e+00 7.738662652538434e+00 9.29097e-11 1.78047e-09 ----------------------------------------------------------------------------------------------------- 6 B 1 -8.530898858291559e+00 -8.530898860508829e+00 2.21727e-09 3.37913e-09 2 -7.033098453548625e+00 -7.033098453880157e+00 3.31532e-10 9.22947e-09 3 8.111546310699454e+00 8.111546311210590e+00 5.11136e-10 6.34902e-10 ----------------------------------------------------------------------------------------------------- 7 B 1 -3.408286400282134e+00 -3.408286400579738e+00 2.97604e-10 7.65576e-10 2 -5.221928147049512e+00 -5.221928146875284e+00 1.74229e-10 1.47228e-09 3 -1.643729645979061e+01 -1.643729646014914e+01 3.58526e-10 2.72681e-09 ----------------------------------------------------------------------------------------------------- 8 B 1 -8.693627683381369e-01 -8.693627682540258e-01 8.41111e-11 7.48387e-09 2 -4.030440301646706e+00 -4.030440301563931e+00 8.27756e-11 4.81194e-09 3 -4.329311358997720e+00 -4.329311359102446e+00 1.04726e-10 2.76226e-09 ----------------------------------------------------------------------------------------------------- 9 B 1 2.788932086410977e+00 2.788932086127748e+00 2.83229e-10 1.54409e-09 2 -4.271689359173571e+00 -4.271689359126604e+00 4.69669e-11 1.93168e-09 3 6.384632704560377e+00 6.384632704460889e+00 9.94884e-11 7.81837e-11 ----------------------------------------------------------------------------------------------------- 10 B 1 -6.583622142384403e+00 -6.583622142562668e+00 1.78265e-10 3.36537e-09 2 -1.937616888767117e+00 -1.937616888888968e+00 1.21851e-10 2.14129e-09 3 1.942804752554126e-01 1.942804751174107e-01 1.38002e-10 1.05969e-09 ----------------------------------------------------------------------------------------------------- 11 B 1 -6.237798044574116e+00 -6.237798044662206e+00 8.80904e-11 4.67398e-09 2 -1.907167810164287e+00 -1.907167810492324e+00 3.28037e-10 8.37454e-09 3 -5.406926839351288e+00 -5.406926838937054e+00 4.14235e-10 1.24954e-09 ----------------------------------------------------------------------------------------------------- 12 B 1 6.835789522325696e+00 6.835789522103917e+00 2.21779e-10 2.60598e-09 2 -5.922637453984908e+00 -5.922637453676359e+00 3.08550e-10 4.16119e-10 3 5.426344732572312e-01 5.426344731216363e-01 1.35595e-10 3.13295e-09 ----------------------------------------------------------------------------------------------------- 13 B 1 -3.503387625740646e+00 -3.503387633261389e+00 7.52074e-09 2.00503e-08 2 -1.688453377998408e+00 -1.688453378472932e+00 4.74524e-10 1.01166e-08 3 -8.061383051029727e+00 -8.061383053029278e+00 1.99955e-09 1.41673e-08 ----------------------------------------------------------------------------------------------------- 14 B 1 -2.795450639721063e+00 -2.795450638707057e+00 1.01401e-09 1.41504e-09 2 -2.325393641987972e+00 -2.325393641600422e+00 3.87550e-10 5.15061e-09 3 2.145963834106035e+00 2.145963833727497e+00 3.78538e-10 6.01378e-09 ----------------------------------------------------------------------------------------------------- 15 B 1 8.042477536503092e+00 8.042477536757961e+00 2.54868e-10 4.28783e-09 2 3.865275259029437e+00 3.865275259054746e+00 2.53091e-11 1.14135e-08 3 4.817008275590043e+00 4.817008275503838e+00 8.62048e-11 1.16345e-08 ----------------------------------------------------------------------------------------------------- 16 B 1 4.228223784681584e+00 4.228223786545196e+00 1.86361e-09 5.02510e-09 2 5.603347752715862e+00 5.603347753035704e+00 3.19842e-10 1.39096e-08 3 4.046988528563892e+00 4.046988524722940e+00 3.84095e-09 2.12861e-05 * ----------------------------------------------------------------------------------------------------- 17 B 1 3.261938308549276e+00 3.261938309073324e+00 5.24049e-10 1.47690e-09 2 2.350424998466923e+00 2.350424998503382e+00 3.64597e-11 3.44013e-09 3 -1.763502044495418e+00 -1.763502045095747e+00 6.00329e-10 1.73116e-08 ----------------------------------------------------------------------------------------------------- 18 B 1 -5.018031357055925e-01 -5.018031356255999e-01 7.99927e-11 1.70048e-09 2 -1.691459124102719e+00 -1.691459124234518e+00 1.31799e-10 1.82243e-05 * 3 2.525789613052460e+00 2.525789612524739e+00 5.27722e-10 1.25538e-08 ----------------------------------------------------------------------------------------------------- 19 B 1 3.237516197383866e+00 3.237516197308808e+00 7.50582e-11 1.21256e-08 2 8.177364283131963e+00 8.177364281932588e+00 1.19937e-09 4.19473e-08 * 3 -1.266769809987879e+00 -1.266769810123484e+00 1.35605e-10 1.16441e-08 ----------------------------------------------------------------------------------------------------- 20 B 1 4.666114316353939e+00 4.666114316368992e+00 1.50528e-11 6.46621e-10 2 -4.493557177413459e+00 -4.493557177132507e+00 2.80952e-10 8.48124e-09 3 -5.132703727251888e+00 -5.132703727877003e+00 6.25115e-10 9.16268e-10 ----------------------------------------------------------------------------------------------------- 21 B 1 -3.121982148661406e-01 -3.121982148283760e-01 3.77647e-11 4.77306e-09 2 4.155340690217589e+00 4.155340690178297e+00 3.92921e-11 3.24437e-09 3 9.466037969653703e+00 9.466037969266004e+00 3.87699e-10 1.93817e-09 ----------------------------------------------------------------------------------------------------- 22 B 1 8.798867759398316e-01 8.798867762651343e-01 3.25303e-10 3.98583e-09 2 5.404344411436478e+00 5.404344411781208e+00 3.44730e-10 7.15264e-10 3 1.139146507079455e+01 1.139146506980153e+01 9.93021e-10 4.63140e-09 ----------------------------------------------------------------------------------------------------- 23 B 1 -4.200007334342719e+00 -4.200007334892526e+00 5.49807e-10 7.66718e-10 2 1.385729281705409e+00 1.385729281755446e+00 5.00371e-11 5.83760e-11 3 -8.314995525665433e+00 -8.314995525601582e+00 6.38511e-11 3.66378e-09 ----------------------------------------------------------------------------------------------------- 24 B 1 -8.595722518785422e+00 -8.595722518714171e+00 7.12514e-11 2.92307e-09 2 -3.725825844774507e+00 -3.725825844493116e+00 2.81391e-10 5.68911e-09 3 -8.176937037073408e+00 -8.176937037262391e+00 1.88983e-10 8.64452e-10 ----------------------------------------------------------------------------------------------------- 25 B 1 6.584385344895364e-03 6.584385540261966e-03 1.95367e-10 1.71878e-09 2 6.085266024957892e+00 6.085266025046397e+00 8.85052e-11 3.59034e-09 3 5.498126905900422e-01 5.498126893656341e-01 1.22441e-09 1.65861e-08 ----------------------------------------------------------------------------------------------------- 26 B 1 -5.963450752204915e+00 -5.963450750999539e+00 1.20538e-09 1.95046e-08 2 2.525717326941712e+00 2.525717326477575e+00 4.64136e-10 1.84754e-09 3 -2.158922057492422e+00 -2.158922057139084e+00 3.53338e-10 4.40188e-08 * ----------------------------------------------------------------------------------------------------- 27 B 1 4.783979886209120e+00 4.783979886359495e+00 1.50375e-10 5.95276e-09 2 -9.866974128018033e+00 -9.866974129379646e+00 1.36161e-09 1.87841e-09 3 2.376366862942742e-02 2.376367012543450e-02 1.49601e-09 1.80757e-08 ----------------------------------------------------------------------------------------------------- 28 B 1 -2.137341515507895e+00 -2.137341515503192e+00 4.70335e-12 1.18345e-09 2 6.670209736276482e-01 6.670209740574891e-01 4.29841e-10 8.72350e-10 3 -5.002835687040117e+00 -5.002835687057449e+00 1.73319e-11 1.62217e-09 ----------------------------------------------------------------------------------------------------- 29 B 1 1.436774447068983e+00 1.436774447932081e+00 8.63098e-10 7.72833e-09 2 9.292152513092646e-02 9.292152536466440e-02 2.33738e-10 8.87024e-10 3 1.011546580108487e+00 1.011546579668277e+00 4.40210e-10 1.21769e-08 ----------------------------------------------------------------------------------------------------- 30 B 1 -2.958985187459737e+00 -2.958985187415333e+00 4.44040e-11 1.75505e-09 2 -2.570436984548001e+00 -2.570436984424638e+00 1.23363e-10 5.22714e-10 3 -2.848642519420043e+00 -2.848642518714979e+00 7.05064e-10 4.80444e-10 ----------------------------------------------------------------------------------------------------- 31 B 1 2.387149724739766e+00 2.387149725038332e+00 2.98565e-10 5.57284e-10 2 -7.791978979310633e-01 -7.791978981072564e-01 1.76193e-10 3.19844e-09 3 3.357713347392597e+00 3.357713347318960e+00 7.36367e-11 1.23340e-09 ----------------------------------------------------------------------------------------------------- 32 B 1 2.630038908742670e+00 2.630038908673561e+00 6.91092e-11 2.18583e-09 2 -8.268975705419940e-01 -8.268975707893381e-01 2.47344e-10 4.82535e-09 3 5.126595175540961e-01 5.126595174623657e-01 9.17304e-11 4.61573e-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 = 27, direction = 3: |F_model - F_numer| error = ----------------------- = 6.29535e-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 = N | a0 = 2.9044294357299805 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 4.062834301899018e+00 4.062834301893764e+00 5.25446e-12 9.13403e-12 2 9.593227911821480e-01 9.593227911809140e-01 1.23401e-12 8.19511e-12 3 4.740641647881712e+00 4.740641647884315e+00 2.60325e-12 3.43601e-11 ----------------------------------------------------------------------------------------------------- 2 N 1 -6.453132505907926e-01 -6.453132505884542e-01 2.33835e-12 1.03039e-10 2 -1.776479157634928e+00 -1.776479157637858e+00 2.92966e-12 3.24776e-11 3 -7.355597512459804e+00 -7.355597512457375e+00 2.42917e-12 1.03270e-10 ----------------------------------------------------------------------------------------------------- 3 N 1 -3.011930674380680e+00 -3.011930674379617e+00 1.06226e-12 6.69056e-11 2 -6.294265922660977e+00 -6.294265922659811e+00 1.16618e-12 5.82530e-11 3 -1.395808116206838e+00 -1.395808116206751e+00 8.65974e-14 1.45524e-11 ----------------------------------------------------------------------------------------------------- 4 N 1 -2.094791216684708e+00 -2.094791216677475e+00 7.23333e-12 1.77258e-11 2 -2.455025640728906e+00 -2.455025640727052e+00 1.85363e-12 1.46987e-10 3 1.744172834388702e+00 1.744172834393720e+00 5.01821e-12 2.50311e-11 ----------------------------------------------------------------------------------------------------- 5 N 1 -5.078653072557217e-01 -5.078653072559609e-01 2.39253e-13 4.95721e-11 2 -5.374378660373544e+00 -5.374378660372016e+00 1.52767e-12 7.30900e-11 3 -2.424007501268856e+00 -2.424007501264502e+00 4.35341e-12 2.47340e-11 ----------------------------------------------------------------------------------------------------- 6 N 1 6.557944364349423e+00 6.557944364356617e+00 7.19425e-12 1.22626e-10 2 4.509698381797431e+00 4.509698381787583e+00 9.84812e-12 1.01483e-11 3 1.984170942545770e+00 1.984170942545163e+00 6.07070e-13 8.27032e-11 ----------------------------------------------------------------------------------------------------- 7 N 1 4.827915741280218e+00 4.827915741289003e+00 8.78586e-12 1.28017e-10 2 -1.649669459378292e+00 -1.649669459375935e+00 2.35678e-12 1.33686e-10 3 -3.396765308886911e+00 -3.396765308891308e+00 4.39693e-12 4.82880e-11 ----------------------------------------------------------------------------------------------------- 8 N 1 -8.989495601664579e+00 -8.989495601653351e+00 1.12284e-11 5.59552e-11 2 -7.881993344924844e+00 -7.881993344912057e+00 1.27871e-11 3.40735e-10 * 3 -4.375418334151826e+00 -4.375418334158842e+00 7.01572e-12 3.35101e-11 ----------------------------------------------------------------------------------------------------- 9 N 1 -4.644783060040576e+00 -4.644783060043896e+00 3.32001e-12 2.30109e-11 2 -2.556859579613978e+00 -2.556859579614776e+00 7.98028e-13 4.91989e-11 3 -3.575434031797275e+00 -3.575434031796961e+00 3.14415e-13 2.77063e-11 ----------------------------------------------------------------------------------------------------- 10 N 1 1.656925161468649e+00 1.656925161464978e+00 3.67151e-12 9.22529e-12 2 3.741311483644719e+00 3.741311483645251e+00 5.32463e-13 7.08154e-11 3 -4.843901214791687e+00 -4.843901214791537e+00 1.50102e-13 2.86429e-11 ----------------------------------------------------------------------------------------------------- 11 N 1 -1.053561395196866e+01 -1.053561395196367e+01 4.98801e-12 1.28837e-10 2 3.150573093430031e+00 3.150573093420559e+00 9.47153e-12 3.02586e-10 3 -2.279841185683174e+00 -2.279841185574116e+00 1.09057e-10 3.04381e-10 ----------------------------------------------------------------------------------------------------- 12 N 1 -6.689254549430423e+00 -6.689254549450148e+00 1.97247e-11 5.95239e-11 2 6.495269430486234e-02 6.495269430492116e-02 5.88279e-14 5.77634e-11 3 1.834479034648559e-01 1.834479034603775e-01 4.47842e-12 3.15771e-11 ----------------------------------------------------------------------------------------------------- 13 N 1 7.662775664351584e+00 7.662775664356019e+00 4.43467e-12 1.90161e-10 2 2.853051246590296e+00 2.853051246581688e+00 8.60734e-12 1.75784e-11 3 -1.303035108957672e+01 -1.303035108958758e+01 1.08606e-11 5.89218e-11 ----------------------------------------------------------------------------------------------------- 14 N 1 -1.177019208564902e+00 -1.177019208575382e+00 1.04794e-11 9.40574e-11 2 -3.565416937918436e+00 -3.565416937918549e+00 1.13243e-13 4.37179e-11 3 2.864141538286410e+00 2.864141538286910e+00 5.00044e-13 9.83258e-12 ----------------------------------------------------------------------------------------------------- 15 N 1 7.688285775608841e+00 7.688285775595779e+00 1.30616e-11 6.94333e-11 2 1.833283264477986e+00 1.833283264475033e+00 2.95297e-12 1.16251e-10 3 -6.116370818750607e+00 -6.116370818748250e+00 2.35723e-12 1.17151e-11 ----------------------------------------------------------------------------------------------------- 16 N 1 1.166925449202440e+01 1.166925449202281e+01 1.59162e-12 9.47296e-11 2 1.149493107857639e+01 1.149493107856365e+01 1.27454e-11 1.64935e-11 3 2.987149978954348e+00 2.987149978948255e+00 6.09290e-12 3.67604e-11 ----------------------------------------------------------------------------------------------------- 17 N 1 1.370645600314649e+00 1.370645600317923e+00 3.27383e-12 8.79385e-12 2 -3.308333615555057e+00 -3.308333615550735e+00 4.32188e-12 4.51643e-11 3 3.265645991534790e+00 3.265645991533569e+00 1.22125e-12 4.10858e-11 ----------------------------------------------------------------------------------------------------- 18 N 1 -2.235885670154492e+00 -2.235885670189484e+00 3.49925e-11 9.49414e-11 2 -2.448979269394025e+00 -2.448979269400212e+00 6.18749e-12 1.51208e-10 3 1.554002364732793e+00 1.554002364727601e+00 5.19162e-12 9.33933e-11 ----------------------------------------------------------------------------------------------------- 19 N 1 -1.475034117388411e+00 -1.475034117397869e+00 9.45777e-12 4.85632e-11 2 5.120529056160311e-01 5.120529056160763e-01 4.51861e-14 3.23768e-11 3 -6.892963429479553e+00 -6.892963429481492e+00 1.93889e-12 1.95870e-11 ----------------------------------------------------------------------------------------------------- 20 N 1 2.969403609399951e-02 2.969403611389791e-02 1.98984e-11 1.57431e-08 * 2 1.656290985856228e+00 1.656290985853384e+00 2.84350e-12 9.09475e-11 3 -1.401278971440637e+00 -1.401278971422586e+00 1.80505e-11 9.15987e-09 * ----------------------------------------------------------------------------------------------------- 21 N 1 -5.839369420272201e+00 -5.839369420257746e+00 1.44542e-11 6.74723e-11 2 -2.458496847397241e+00 -2.458496847404461e+00 7.22045e-12 1.78058e-10 3 4.335510277915939e+00 4.335510277921382e+00 5.44276e-12 6.22791e-11 ----------------------------------------------------------------------------------------------------- 22 N 1 4.613136317611118e+00 4.613136317616105e+00 4.98712e-12 1.03718e-10 2 1.356566776639349e+00 1.356566776648485e+00 9.13625e-12 3.77129e-11 3 2.767499193948798e+00 2.767499193938460e+00 1.03375e-11 4.31378e-10 * ----------------------------------------------------------------------------------------------------- 23 N 1 -4.502553958918504e+00 -4.502553958918076e+00 4.28102e-13 1.02714e-10 2 4.483281086195298e+00 4.483281086190347e+00 4.95071e-12 1.65651e-10 3 -9.441754020240670e-01 -9.441754020491583e-01 2.50913e-11 1.00043e-10 ----------------------------------------------------------------------------------------------------- 24 N 1 3.727732521410408e+00 3.727732521406581e+00 3.82760e-12 5.73728e-11 2 -4.261370831290900e-01 -4.261370831103667e-01 1.87234e-11 9.49734e-11 3 1.823591942952941e+00 1.823591942941487e+00 1.14539e-11 6.49949e-11 ----------------------------------------------------------------------------------------------------- 25 N 1 -1.323927271465552e+01 -1.323927271465968e+01 4.16200e-12 4.31477e-11 2 2.637879520622018e+00 2.637879520618382e+00 3.63665e-12 7.49125e-11 3 1.456710684589696e+01 1.456710684588129e+01 1.56604e-11 4.57536e-11 ----------------------------------------------------------------------------------------------------- 26 N 1 3.191795513212431e+00 3.191795513223746e+00 1.13149e-11 7.24252e-11 2 1.246971760194578e+01 1.246971760184154e+01 1.04244e-10 9.41176e-10 * 3 2.131154147917491e+00 2.131154147925229e+00 7.73781e-12 7.08646e-10 * ----------------------------------------------------------------------------------------------------- 27 N 1 5.387735583000667e+00 5.387735583000809e+00 1.41220e-13 9.50461e-10 * 2 4.127997667429088e+00 4.127997667411059e+00 1.80291e-11 6.46923e-11 3 8.232288814747074e+00 8.232288814752723e+00 5.64881e-12 9.89413e-11 ----------------------------------------------------------------------------------------------------- 28 N 1 3.923254947560082e-01 3.923254947505369e-01 5.47129e-12 1.32425e-10 2 -5.118361771269438e+00 -5.118361771230599e+00 3.88392e-11 1.18651e-10 3 -3.634051512070547e+00 -3.634051512070405e+00 1.42109e-13 2.28813e-11 ----------------------------------------------------------------------------------------------------- 29 N 1 1.049186259396071e+01 1.049186259395030e+01 1.04077e-11 3.81899e-11 2 -4.578390546818000e+00 -4.578390546808119e+00 9.88187e-12 1.23999e-11 3 9.561862558981751e+00 9.561862558973363e+00 8.38796e-12 8.56968e-11 ----------------------------------------------------------------------------------------------------- 30 N 1 -2.341444238619111e+00 -2.341444238614456e+00 4.65539e-12 6.19740e-11 2 -1.343838431039160e+00 -1.343838431039440e+00 2.80220e-13 4.70410e-11 3 8.639193247317893e-01 8.639193247298060e-01 1.98330e-12 7.62447e-11 ----------------------------------------------------------------------------------------------------- 31 N 1 -5.168411882300156e+00 -5.168411882299554e+00 6.02185e-13 3.44045e-11 2 2.327714105564447e+00 2.327714105560355e+00 4.09184e-12 1.74807e-11 3 -3.271364997587481e+00 -3.271364997586117e+00 1.36424e-12 2.76548e-11 ----------------------------------------------------------------------------------------------------- 32 N 1 -2.328243384527051e-01 -2.328243384567069e-01 4.00183e-12 6.94778e-13 2 -6.941998416036186e+00 -6.941998416038992e+00 2.80664e-12 3.41123e-11 3 1.331023117293779e+00 1.331023117292597e+00 1.18172e-12 3.22331e-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 = 11, direction = 3: |F_model - F_numer| error = ----------------------- = 4.78354e-11 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 = B N | a0 = 2.828590077408262 | (Configuration in file "config-BN.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 1.158579975830334e-01 1.158579975830373e-01 3.91354e-15 3.61233e-12 2 4.322145477651027e+00 4.322145477658343e+00 7.31593e-12 1.41664e-11 3 3.534960501881283e+00 3.534960501883060e+00 1.77769e-12 2.57754e-11 ----------------------------------------------------------------------------------------------------- 2 N 1 4.527537288891938e+00 4.527537288846471e+00 4.54667e-11 2.16072e-09 2 6.341796810545908e+00 6.341796810307496e+00 2.38412e-10 1.42926e-09 3 -2.366565768889492e-01 -2.366565768475282e-01 4.14210e-11 6.80489e-10 ----------------------------------------------------------------------------------------------------- 3 N 1 -8.539246142980785e+00 -8.539246142715079e+00 2.65706e-10 1.92313e-08 * 2 -2.867284539912252e+00 -2.867284539699556e+00 2.12696e-10 1.93171e-09 3 6.637354498194906e+00 6.637354498048991e+00 1.45915e-10 2.34504e-10 ----------------------------------------------------------------------------------------------------- 4 N 1 -9.462263589899271e+00 -9.462263589920084e+00 2.08136e-11 5.08482e-11 2 -9.699478133947219e+00 -9.699478133941604e+00 5.61506e-12 1.51909e-10 3 -1.146210090949267e+01 -1.146210090950606e+01 1.33955e-11 1.28596e-10 ----------------------------------------------------------------------------------------------------- 5 N 1 -1.419086470237724e+00 -1.419086469735247e+00 5.02477e-10 3.69631e-09 2 -1.100226603365247e+01 -1.100226603356666e+01 8.58051e-11 5.94403e-10 3 -9.352264793679616e+00 -9.352264793403080e+00 2.76536e-10 2.85571e-09 ----------------------------------------------------------------------------------------------------- 6 N 1 1.651590085339904e+01 1.651590085290359e+01 4.95451e-10 7.05815e-09 2 3.859452584003970e+00 3.859452583975390e+00 2.85802e-11 6.85856e-10 3 -1.184618688036819e+01 -1.184618688032576e+01 4.24283e-11 9.20702e-10 ----------------------------------------------------------------------------------------------------- 7 B 1 -1.047297424853775e+00 -1.047297425300213e+00 4.46437e-10 1.54555e-10 2 -3.221257733589713e+00 -3.221257733705861e+00 1.16149e-10 4.13041e-10 3 9.398677473267220e+00 9.398677472992608e+00 2.74612e-10 6.05690e-09 ----------------------------------------------------------------------------------------------------- 8 B 1 -1.315776513420327e+01 -1.315776513564941e+01 1.44614e-09 6.54108e-09 2 3.429858841471746e+00 3.429858841405213e+00 6.65334e-11 1.35388e-08 * 3 1.353410873269965e+01 1.353410873303238e+01 3.32728e-10 9.74146e-09 * ----------------------------------------------------------------------------------------------------- 9 N 1 -8.228953506988410e-01 -8.228953507300828e-01 3.12418e-11 1.06383e-10 2 -3.719153765241274e-01 -3.719153764793262e-01 4.48012e-11 1.98908e-10 3 2.494978633832647e+00 2.494978633850160e+00 1.75131e-11 3.41986e-10 ----------------------------------------------------------------------------------------------------- 10 B 1 -4.713067771693511e+00 -4.713067771891646e+00 1.98135e-10 9.82857e-10 2 -2.284036846173248e+00 -2.284036846131037e+00 4.22116e-11 2.41756e-09 3 5.691656085606138e+00 5.691656085612705e+00 6.56630e-12 2.31361e-09 ----------------------------------------------------------------------------------------------------- 11 N 1 6.335942916813186e+00 6.335942916743051e+00 7.01350e-11 1.85875e-10 2 4.710108900951513e+00 4.710108900939467e+00 1.20464e-11 4.90630e-10 3 -5.479158295332976e+00 -5.479158295226671e+00 1.06305e-10 5.40250e-10 ----------------------------------------------------------------------------------------------------- 12 B 1 6.177723951429683e+00 6.177723951422111e+00 7.57172e-12 3.83728e-09 2 1.187250940023834e+00 1.187250940126069e+00 1.02235e-10 2.41191e-09 3 -5.219299881437522e+00 -5.219299881424553e+00 1.29683e-11 1.66717e-09 ----------------------------------------------------------------------------------------------------- 13 B 1 -1.003663678463098e+01 -1.003663678453715e+01 9.38236e-11 1.08240e-09 2 4.878996322284553e-01 4.878996315821760e-01 6.46279e-10 2.84277e-09 3 -1.968009294932640e+00 -1.968009295683477e+00 7.50837e-10 5.88160e-09 ----------------------------------------------------------------------------------------------------- 14 B 1 -7.717921181185827e-01 -7.717921181485231e-01 2.99404e-11 5.43112e-10 2 3.059873549147685e+00 3.059873549119216e+00 2.84688e-11 1.53636e-09 3 -9.641980610263440e-01 -9.641980609273066e-01 9.90373e-11 3.37506e-09 ----------------------------------------------------------------------------------------------------- 15 N 1 6.989951331170246e+00 6.989951331502066e+00 3.31820e-10 1.32902e-06 * 2 -2.154259654737062e+00 -2.154259654709804e+00 2.72573e-11 1.03972e-09 3 2.999523642765481e+00 2.999523642408541e+00 3.56940e-10 1.99744e-09 ----------------------------------------------------------------------------------------------------- 16 B 1 -9.685127693498760e+00 -9.685127693428550e+00 7.02105e-11 2.55896e-09 2 1.800916574804001e+00 1.800916575114791e+00 3.10790e-10 4.14455e-10 3 3.106033873033268e+00 3.106033872700508e+00 3.32760e-10 4.77066e-10 ----------------------------------------------------------------------------------------------------- 17 B 1 6.701644673699756e+00 6.701644673789268e+00 8.95115e-11 7.41872e-10 2 3.245719987892855e+00 3.245719987882592e+00 1.02625e-11 7.87286e-11 3 -2.005836214320691e+00 -2.005836214374214e+00 5.35225e-11 3.52943e-10 ----------------------------------------------------------------------------------------------------- 18 N 1 6.881293181326211e+00 6.881293181417568e+00 9.13571e-11 6.94177e-10 2 -9.874649609790698e+00 -9.874649609801967e+00 1.12692e-11 3.52481e-10 3 -7.207308855575112e-01 -7.207308855809630e-01 2.34518e-11 3.26552e-10 ----------------------------------------------------------------------------------------------------- 19 B 1 -3.731635313213869e+00 -3.731635313220411e+00 6.54143e-12 3.34546e-11 2 4.217647744204263e+00 4.217647744212910e+00 8.64731e-12 5.41931e-11 3 -1.443800872928173e+00 -1.443800872930606e+00 2.43316e-12 8.47167e-12 ----------------------------------------------------------------------------------------------------- 20 B 1 3.965710389764521e+00 3.965710389775547e+00 1.10258e-11 1.11884e-10 2 -4.114731426067448e+00 -4.114731426049771e+00 1.76765e-11 3.81482e-11 3 1.083966153460568e+00 1.083966153437675e+00 2.28926e-11 2.70495e-11 ----------------------------------------------------------------------------------------------------- 21 B 1 7.393203599417097e+00 7.393203599516732e+00 9.96350e-11 7.25383e-10 2 -1.540168196109849e+00 -1.540168196217646e+00 1.07797e-10 1.38590e-09 3 -7.063064259744543e+00 -7.063064259725625e+00 1.89182e-11 3.24956e-09 ----------------------------------------------------------------------------------------------------- 22 B 1 -9.722457302098193e-01 -9.722457303157307e-01 1.05911e-10 9.44302e-10 2 -9.370149957478807e+00 -9.370149958324092e+00 8.45285e-10 1.05592e-08 * 3 1.060902133950549e+01 1.060902133955009e+01 4.46008e-11 4.14065e-10 ----------------------------------------------------------------------------------------------------- 23 B 1 -2.695213455067820e+00 -2.695213454966639e+00 1.01181e-10 1.07979e-09 2 8.596395403406538e+00 8.596395403483200e+00 7.66622e-11 3.20419e-10 3 -6.013901615822538e+00 -6.013901615675871e+00 1.46667e-10 4.98782e-10 ----------------------------------------------------------------------------------------------------- 24 B 1 8.957472272249380e+00 8.957472272270168e+00 2.07887e-11 9.87797e-10 2 4.575195436843226e+00 4.575195436680230e+00 1.62997e-10 1.84878e-09 3 -4.379400090742283e+00 -4.379400090711499e+00 3.07843e-11 1.86753e-09 ----------------------------------------------------------------------------------------------------- 25 N 1 -1.005776025878891e+01 -1.005776025883043e+01 4.15170e-11 6.03499e-10 2 7.606467213585566e+00 7.606467213595588e+00 1.00213e-11 4.62895e-10 3 4.519807560056818e+00 4.519807560047364e+00 9.45377e-12 6.45655e-10 ----------------------------------------------------------------------------------------------------- 26 N 1 4.132344902069672e+00 4.132344902108545e+00 3.88729e-11 1.86659e-10 2 4.633060111419621e-01 4.633060110759483e-01 6.60138e-11 2.13307e-10 3 1.415408980807807e+00 1.415408980900632e+00 9.28253e-11 1.64530e-10 ----------------------------------------------------------------------------------------------------- 27 N 1 -2.560673549968768e+00 -2.560673550008867e+00 4.00995e-11 1.61401e-10 2 2.812514668356181e+00 2.812514668326854e+00 2.93277e-11 1.92150e-07 * 3 9.586992820580894e+00 9.586992820576347e+00 4.54747e-12 7.57181e-10 ----------------------------------------------------------------------------------------------------- 28 N 1 5.758724361333595e+00 5.758724361300081e+00 3.35136e-11 1.25821e-10 2 -9.107733042667938e-01 -9.107733042986303e-01 3.18365e-11 4.51615e-11 3 -6.248128240567832e+00 -6.248128240569068e+00 1.23634e-12 5.76303e-11 ----------------------------------------------------------------------------------------------------- 29 N 1 2.903796035112764e+00 2.903796035047841e+00 6.49227e-11 3.99614e-10 2 -2.187973018805979e-01 -2.187973018829730e-01 2.37513e-12 4.79880e-10 3 5.341500501590423e-01 5.341500504956521e-01 3.36610e-10 6.66571e-09 ----------------------------------------------------------------------------------------------------- 30 B 1 -2.581917857357656e+00 -2.581917857098058e+00 2.59599e-10 1.54352e-09 2 -2.416869618806766e+00 -2.416869619558947e+00 7.52181e-10 2.39116e-09 3 8.316996240601386e+00 8.316996241856558e+00 1.25517e-09 1.94341e-09 ----------------------------------------------------------------------------------------------------- 31 B 1 -4.361638479872365e+00 -4.361638479860119e+00 1.22462e-11 2.38929e-09 2 2.730380172919403e-01 2.730380171848970e-01 1.07043e-10 3.55206e-10 3 -3.777306749494354e+00 -3.777306749279964e+00 2.14390e-10 2.62922e-09 ----------------------------------------------------------------------------------------------------- 32 N 1 -7.408406289654312e-01 -7.408406289828959e-01 1.74647e-11 5.08342e-10 2 -9.429500606137683e-01 -9.429500606023554e-01 1.14129e-11 2.80256e-08 * 3 -5.283592964115734e+00 -5.283592964114607e+00 1.12710e-12 1.86722e-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 = 13, direction = 2: |F_model - F_numer| error = ----------------------- = 1.32462e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.29535e-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 6.29535e-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.