!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 Supported species : C H O 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 = C | a0 = 2.893430709838867 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 2.340640743920047e+00 2.340640738699571e+00 5.22048e-09 8.28342e-09 2 2.222960009013146e+00 2.222960007329754e+00 1.68339e-09 2.28211e-09 3 4.197211039515549e+00 4.197211040562642e+00 1.04709e-09 3.95291e-09 ----------------------------------------------------------------------------------------------------- 2 C 1 3.173102948454607e+00 3.173102950575768e+00 2.12116e-09 6.50911e-09 2 4.219704480442196e-01 4.219704675381680e-01 1.94939e-08 5.58575e-08 3 -2.404587001359551e+00 -2.404587004567321e+00 3.20777e-09 1.26699e-08 ----------------------------------------------------------------------------------------------------- 3 C 1 -1.495474172109208e+00 -1.495474145250162e+00 2.68590e-08 3.75717e-08 2 -9.775528434197209e-01 -9.775528500770569e-01 6.65734e-09 2.36714e-08 3 -1.204943182001886e+00 -1.204943175166480e+00 6.83541e-09 1.27422e-07 ----------------------------------------------------------------------------------------------------- 4 C 1 2.097469451091933e+00 2.097469448027587e+00 3.06435e-09 2.36765e-08 2 1.770345862695242e+00 1.770345866083446e+00 3.38820e-09 3.25990e-08 3 -4.637542874701655e+00 -4.637542875040514e+00 3.38859e-10 5.42590e-08 ----------------------------------------------------------------------------------------------------- 5 C 1 -1.329073757886130e+00 -1.329073766624285e+00 8.73816e-09 2.03246e-08 2 4.303669830870574e+00 4.303669849953187e+00 1.90826e-08 1.46636e-08 3 4.156712786613984e+00 4.156712780566322e+00 6.04766e-09 1.81701e-09 ----------------------------------------------------------------------------------------------------- 6 C 1 -3.178260906299927e+00 -3.178260806063178e+00 1.00237e-07 2.04855e-06 2 -2.213194071727430e+00 -2.213193282395486e+00 7.89332e-07 1.55825e-06 3 4.364045789084695e-01 4.364019583405662e-01 2.62057e-06 7.53490e-06 ----------------------------------------------------------------------------------------------------- 7 C 1 -5.345656563715378e+00 -5.345656552124813e+00 1.15906e-08 3.63126e-08 2 9.090683375573715e+00 9.090683382109408e+00 6.53569e-09 8.54929e-08 3 3.373371827879238e+00 3.373371827178544e+00 7.00693e-10 1.99534e-08 ----------------------------------------------------------------------------------------------------- 8 C 1 4.189924174883123e+00 4.189921506162303e+00 2.66872e-06 7.37697e-06 2 6.508050964927167e+00 6.508050075370378e+00 8.89557e-07 3.68116e-05 * 3 4.718046901313828e-01 4.718046044348856e-01 8.56965e-08 5.34935e-06 ----------------------------------------------------------------------------------------------------- 9 C 1 -1.377087231647876e+00 -1.377087226767546e+00 4.88033e-09 8.77802e-09 2 2.194537339869452e+00 2.194537338655993e+00 1.21346e-09 1.29911e-08 3 5.632493114900022e+00 5.632493123563624e+00 8.66360e-09 5.24434e-09 ----------------------------------------------------------------------------------------------------- 10 C 1 -2.621769211396983e+00 -2.621769254917019e+00 4.35200e-08 7.44470e-08 2 1.122026794243337e+00 1.122026781225613e+00 1.30177e-08 6.10961e-08 3 1.270722902073788e+00 1.270723046966217e+00 1.44892e-07 1.91090e-07 ----------------------------------------------------------------------------------------------------- 11 C 1 4.254211215310555e+00 4.254211231069946e+00 1.57594e-08 3.02751e-08 2 -4.305246045000439e+00 -4.305246143825608e+00 9.88252e-08 1.11739e-06 3 1.399005899793365e+01 1.399005894385503e+01 5.40786e-08 1.72270e-07 ----------------------------------------------------------------------------------------------------- 12 C 1 2.971463156977226e+00 2.971463156846172e+00 1.31054e-10 5.98191e-04 * 2 -6.701915001905182e+00 -6.701914999004391e+00 2.90079e-09 3.38277e-08 3 -5.550303865718424e+00 -5.550303872544458e+00 6.82603e-09 8.80859e-08 ----------------------------------------------------------------------------------------------------- 13 C 1 -5.454200520270374e-01 -5.454368306331271e-01 1.67786e-05 1.03902e+00 * 2 -1.093184848803672e+01 -1.093184872787350e+01 2.39837e-07 2.05450e-06 3 -2.080885788031004e+00 -2.080893890376240e+00 8.10235e-06 1.08066e+00 * ----------------------------------------------------------------------------------------------------- 14 C 1 4.373272794592926e+00 4.373273932085618e+00 1.13749e-06 1.64530e-05 * 2 -1.739876385239799e-01 -1.739850576274784e-01 2.58090e-06 1.02211e+00 * 3 -2.345445130020192e+00 -2.345444845223482e+00 2.84797e-07 2.89309e-06 ----------------------------------------------------------------------------------------------------- 15 C 1 4.912697385182519e+00 4.948602177554792e+00 3.59048e-02 3.11611e-01 * 2 2.423349496397289e+00 2.454185264408605e+00 3.08358e-02 1.46676e+00 * 3 -1.889313550657617e+00 -1.894885131869269e+00 5.57158e-03 5.61785e-02 * ----------------------------------------------------------------------------------------------------- 16 C 1 5.636993566212580e+00 5.636999047061870e+00 5.48085e-06 1.04330e+00 * 2 1.217877075837075e+01 1.217876771159484e+01 3.04678e-06 3.64904e-05 * 3 1.535295154046932e+01 1.535295144764469e+01 9.28246e-08 1.30395e-06 ----------------------------------------------------------------------------------------------------- 17 C 1 3.447091625468854e+00 3.447091625218035e+00 2.50820e-10 2.24648e-09 2 2.070101991568251e+00 2.070101997666457e+00 6.09821e-09 1.92496e-08 3 1.505155748255130e+00 1.505155748149943e+00 1.05187e-10 3.20780e-09 ----------------------------------------------------------------------------------------------------- 18 C 1 -6.254906118500182e+00 -6.254906121785220e+00 3.28504e-09 2.06307e-08 2 -3.616814471499414e+00 -3.616814459971421e+00 1.15280e-08 4.13615e-08 3 4.705827691350696e+00 4.705827688976767e+00 2.37393e-09 7.31392e-09 ----------------------------------------------------------------------------------------------------- 19 C 1 -2.040598491385292e-01 -2.040598498037912e-01 6.65262e-10 1.38554e-08 2 4.613893066684729e+00 4.613893066472285e+00 2.12443e-10 1.16717e-08 3 -5.579379713964041e-01 -5.579379709115820e-01 4.84822e-10 2.35170e-08 ----------------------------------------------------------------------------------------------------- 20 C 1 4.138262813984493e+00 4.138262830983406e+00 1.69989e-08 9.99680e-08 2 5.958585062383555e-01 5.958585067776665e-01 5.39311e-10 5.23549e-08 3 -4.264954424002303e+00 -4.264954418405571e+00 5.59673e-09 1.50375e-08 ----------------------------------------------------------------------------------------------------- 21 C 1 3.288680351859852e+00 3.288680342126367e+00 9.73348e-09 8.26485e-08 2 -2.741068690827423e+00 -2.741068692060245e+00 1.23282e-09 6.35661e-08 3 -8.048339446034347e-02 -8.048337010351429e-02 2.43568e-08 4.40767e-07 ----------------------------------------------------------------------------------------------------- 22 C 1 2.162073314192536e+00 2.162080583706421e+00 7.26951e-06 1.24005e-05 * 2 -8.388589323279058e+00 -8.408358965351116e+00 1.97696e-02 9.39523e-01 * 3 -9.510559081884489e-01 -9.510582902767778e-01 2.38209e-06 1.04463e+00 * ----------------------------------------------------------------------------------------------------- 23 C 1 -4.199898159969391e+00 -4.199898160852631e+00 8.83240e-10 3.24454e-10 2 1.556875936197395e+00 1.556875918133136e+00 1.80643e-08 9.45981e-10 3 -3.829379237789681e+00 -3.829379218326422e+00 1.94633e-08 1.71414e-07 ----------------------------------------------------------------------------------------------------- 24 C 1 -2.272696500021758e+00 -2.272696511696342e+00 1.16746e-08 1.22110e-07 2 -2.806468025726458e+00 -2.806468023295713e+00 2.43074e-09 4.52429e-08 3 -7.233938210518700e-01 -7.233938222007381e-01 1.14887e-09 2.24218e-08 ----------------------------------------------------------------------------------------------------- 25 C 1 9.522912507692423e+00 9.522912505107982e+00 2.58444e-09 1.82854e-08 2 -3.918499864606964e-01 -3.918499911783832e-01 4.71769e-09 5.29471e-08 3 -1.065771245888852e+00 -1.065771257422733e+00 1.15339e-08 1.02566e-08 ----------------------------------------------------------------------------------------------------- 26 C 1 3.304593237129871e+00 3.304593269782458e+00 3.26526e-08 7.51054e-07 2 -6.690037341349169e+00 -6.690037347359042e+00 6.00987e-09 3.43948e-08 3 3.987038655605526e+00 3.987038620686422e+00 3.49191e-08 1.70211e-07 ----------------------------------------------------------------------------------------------------- 27 C 1 -1.201738346726198e+01 -1.201738346887991e+01 1.61793e-09 2.94569e-08 2 9.843765309900800e+00 9.843765310413337e+00 5.12538e-10 7.92503e-09 3 -2.380397764141184e+00 -2.380397763296079e+00 8.45105e-10 5.24761e-08 ----------------------------------------------------------------------------------------------------- 28 C 1 7.469709139018099e+00 7.469709137612210e+00 1.40589e-09 1.14422e-08 2 -8.246994339961242e+00 -8.246994337967088e+00 1.99415e-09 4.93266e-08 3 1.329504686219100e+00 1.329504687080397e+00 8.61297e-10 6.96197e-09 ----------------------------------------------------------------------------------------------------- 29 C 1 -6.342747780594824e+00 -6.342758832466637e+00 1.10519e-05 2.12174e-05 * 2 3.355137228550048e-01 3.355136473374749e-01 7.55175e-08 2.38845e-06 3 -1.258780717677172e+01 -1.258780453272739e+01 2.64404e-06 1.04206e+00 * ----------------------------------------------------------------------------------------------------- 30 C 1 -1.122788688526498e+01 -1.122788662651883e+01 2.58746e-07 5.54515e-06 2 -3.366888288929388e+00 -3.366888789021579e+00 5.00092e-07 4.18857e-05 * 3 -1.223278305274163e+01 -1.223276085611762e+01 2.21966e-05 1.04076e+00 * ----------------------------------------------------------------------------------------------------- 31 C 1 -4.487041704952307e+00 -4.487041791966765e+00 8.70145e-08 1.30620e-06 2 3.375145030833146e+00 3.375145028306371e+00 2.52677e-09 8.06273e-08 3 -2.948289319462256e+00 -2.948289236471973e+00 8.29903e-08 8.11838e-07 ----------------------------------------------------------------------------------------------------- 32 C 1 -4.383736065185159e+00 -4.383736065837812e+00 6.52653e-10 4.03258e-09 2 -3.075063887636258e+00 -3.075063886629332e+00 1.00693e-09 1.29557e-07 3 1.326016448529160e+00 1.326016452764866e+00 4.23571e-09 5.34001e-08 ----------------------------------------------------------------------------------------------------- * 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 = 3: |F_model - F_numer| error = ----------------------- = 6.00494e-06 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 = H | a0 = 2.545191764831543 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 8.273782602910035e-01 8.273782602870030e-01 4.00047e-12 1.09013e-10 2 1.627070428523317e-01 1.627070428526058e-01 2.74142e-13 1.04258e-10 3 4.392984647740802e-01 4.392984647855976e-01 1.15174e-11 2.90813e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 5.621119584608568e-01 5.621119584380256e-01 2.28312e-11 6.68006e-11 2 -3.473200219049311e+00 -3.473200219079410e+00 3.00999e-11 3.56368e-10 3 -2.232949256717218e+00 -2.232949256705677e+00 1.15414e-11 8.06426e-11 ----------------------------------------------------------------------------------------------------- 3 H 1 -1.868389484833697e-01 -1.868389484822652e-01 1.10445e-12 5.12215e-11 2 -1.239033920291809e+00 -1.239033920277836e+00 1.39733e-11 1.59396e-10 3 -2.318376537908572e+00 -2.318376537911779e+00 3.20766e-12 1.71053e-10 ----------------------------------------------------------------------------------------------------- 4 H 1 -3.909194354538049e+00 -3.909194354534100e+00 3.94929e-12 1.46323e-11 2 -4.495940885307518e+00 -4.495940885307701e+00 1.82965e-13 5.86828e-11 3 1.330800780363971e+00 1.330800780374501e+00 1.05302e-11 5.90441e-10 * ----------------------------------------------------------------------------------------------------- 5 H 1 -5.804430382454715e-01 -5.804430382339716e-01 1.14999e-11 1.46564e-11 2 6.691090183588962e-01 6.691090183798023e-01 2.09061e-11 9.25764e-10 * 3 6.047781303708525e-01 6.047781303581059e-01 1.27466e-11 5.91170e-11 ----------------------------------------------------------------------------------------------------- 6 H 1 2.146444106827677e-01 2.146444106813461e-01 1.42159e-12 5.98977e-11 2 -1.432009215073518e+00 -1.432009215090367e+00 1.68492e-11 5.37151e-10 * 3 -5.357999759080557e-01 -5.357999759410524e-01 3.29967e-11 3.54279e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 4.237714164675589e-01 4.237714163898205e-01 7.77384e-11 1.49757e-09 * 2 9.358975153031282e-02 9.358975150372763e-02 2.65852e-11 1.11644e-10 3 -4.009854117059487e-03 -4.009854133559295e-03 1.64998e-11 7.20730e-10 * ----------------------------------------------------------------------------------------------------- 8 H 1 4.863750152140844e+00 4.863750152121604e+00 1.92406e-11 4.11562e-10 * 2 6.346941730132111e-01 6.346941728202340e-01 1.92977e-10 2.38865e-10 3 -3.465851635186785e+00 -3.465851635180758e+00 6.02629e-12 1.01620e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 4.245745647365375e+00 4.245745647359515e+00 5.86020e-12 9.76765e-11 2 4.301599989101915e-01 4.301599989076968e-01 2.49462e-12 5.75956e-11 3 2.985180612112762e+00 2.985180612116145e+00 3.38218e-12 2.21196e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 4.372374383245120e-02 4.372374383202833e-02 4.22870e-13 1.17407e-11 2 1.245701841674250e+00 1.245701841666957e+00 7.29328e-12 3.16909e-11 3 -2.556875192108278e-01 -2.556875192214255e-01 1.05977e-11 4.58104e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 -8.216927300184734e+00 -8.216927300178286e+00 6.44818e-12 5.09035e-10 * 2 1.827496125564065e+00 1.827496125571555e+00 7.49001e-12 4.40585e-11 3 -3.626184685493783e+00 -3.626184685492867e+00 9.16156e-13 1.16055e-06 * ----------------------------------------------------------------------------------------------------- 12 H 1 -8.201194054655970e-01 -8.201194054702672e-01 4.67015e-12 1.60449e-11 2 3.209550057168069e+00 3.209550057169185e+00 1.11555e-12 1.13666e-10 3 1.854184837515214e+00 1.854184837514190e+00 1.02363e-12 4.19353e-11 ----------------------------------------------------------------------------------------------------- 13 H 1 -1.633877100809911e+00 -1.633877100809388e+00 5.22693e-13 8.55538e-10 * 2 -2.357569328899767e+00 -2.357569328890683e+00 9.08384e-12 1.65073e-10 3 -1.189034753612552e+00 -1.189034753623992e+00 1.14397e-11 4.74601e-10 * ----------------------------------------------------------------------------------------------------- 14 H 1 3.845948830712229e-02 3.845948830754177e-02 4.19484e-13 1.47007e-12 2 5.120133825836460e-01 5.120133825842016e-01 5.55556e-13 7.42839e-12 3 5.139852711097899e-01 5.139852711075800e-01 2.20990e-12 2.52954e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 4.200571115202613e+00 4.200571115189358e+00 1.32552e-11 8.77627e-11 2 -5.814233048569587e-02 -5.814233048656196e-02 8.66085e-13 1.67649e-11 3 4.592896659011844e-01 4.592896659033188e-01 2.13435e-12 1.13917e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 1.047010006495381e-01 1.047010006422570e-01 7.28112e-12 1.52912e-10 2 1.811082757176030e+00 1.811082757177897e+00 1.86717e-12 9.94760e-12 3 -4.854116067858074e-01 -4.854116067835162e-01 2.29122e-12 7.46553e-12 ----------------------------------------------------------------------------------------------------- 17 H 1 5.702243022399646e-01 5.702243022348050e-01 5.15954e-12 6.47227e-12 2 2.613269306134581e+00 2.613269306126410e+00 8.17080e-12 9.75930e-12 3 -1.528021692006691e+00 -1.528021692010276e+00 3.58469e-12 1.92044e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 -2.800722678576534e+00 -2.800722678562926e+00 1.36078e-11 1.55389e-10 2 2.679030563959089e+00 2.679030563960830e+00 1.74083e-12 1.51156e-10 3 2.846401793517983e-01 2.846401793661769e-01 1.43787e-11 9.64853e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 4.489333761665351e+00 4.489333761658463e+00 6.88871e-12 4.98623e-11 2 -1.630735797842885e+00 -1.630735797840731e+00 2.15428e-12 9.08251e-12 3 -4.080835805912250e+00 -4.080835805921668e+00 9.41736e-12 4.75096e-11 ----------------------------------------------------------------------------------------------------- 20 H 1 2.915226135143277e-01 2.915226135141010e-01 2.26708e-13 1.41626e-12 2 3.634287641313955e-01 3.634287641337067e-01 2.31126e-12 7.28696e-11 3 -7.012436298009667e-02 -7.012436298670270e-02 6.60604e-12 2.49487e-05 * ----------------------------------------------------------------------------------------------------- 21 H 1 -2.865745103603362e+00 -2.865745103611412e+00 8.05001e-12 2.93152e-11 2 -5.936871614860668e+00 -5.936871614876484e+00 1.58158e-11 7.41291e-11 3 4.891564904595892e+00 4.891564904596025e+00 1.33227e-13 1.14209e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 2.780597115494572e+00 2.780597115496977e+00 2.40430e-12 1.84425e-10 2 -2.136053831503564e+00 -2.136053831541180e+00 3.76166e-11 1.04023e-10 3 -1.390104377075833e+00 -1.390104377082918e+00 7.08522e-12 1.38002e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 1.073858706017629e-01 1.073858706013810e-01 3.81889e-13 3.42719e-11 2 -8.586651732618313e-02 -8.586651732737419e-02 1.19106e-12 3.89892e-11 3 1.015729275147502e-01 1.015729275152857e-01 5.35530e-13 9.41654e-12 ----------------------------------------------------------------------------------------------------- 24 H 1 2.107878951511964e+00 2.107878951507868e+00 4.09628e-12 4.23004e-11 2 1.160628565924351e+00 1.160628565929970e+00 5.61950e-12 2.84421e-11 3 4.955876564860029e+00 4.955876564860271e+00 2.41585e-13 7.64651e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 1.308587996984849e-01 1.308587996977288e-01 7.56090e-13 1.00776e-10 2 1.974978046791687e+00 1.974978046800773e+00 9.08607e-12 2.47953e-11 3 6.742438206357044e-01 6.742438206351469e-01 5.57554e-13 7.41504e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 -1.229473984420403e+00 -1.229473984429685e+00 9.28146e-12 2.60183e-11 2 -3.455200434316875e-01 -3.455200434333571e-01 1.66966e-12 3.94065e-10 3 5.765922675544086e-01 5.765922675527021e-01 1.70652e-12 1.87554e-11 ----------------------------------------------------------------------------------------------------- 27 H 1 -1.800663921043767e+00 -1.800663921043008e+00 7.58948e-13 5.54368e-11 2 9.283555607787225e-01 9.283555607786557e-01 6.68354e-14 9.72467e-12 3 1.327695143385992e+00 1.327695143388476e+00 2.48379e-12 4.21343e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 1.229539247743911e+00 1.229539247744450e+00 5.38680e-13 8.30913e-12 2 -7.798183114601734e-01 -7.798183114561643e-01 4.00913e-12 6.48929e-11 3 -1.945874710776066e+00 -1.945874710773984e+00 2.08233e-12 2.82430e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 -4.646686182186547e+00 -4.646686182196597e+00 1.00497e-11 7.87246e-11 2 1.202832675441882e+00 1.202832675443109e+00 1.22724e-12 9.63190e-11 3 -6.316026084887528e-01 -6.316026084889289e-01 1.76081e-13 3.55250e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 5.934643240082520e-01 5.934643240093991e-01 1.14708e-12 2.29133e-11 2 9.438025238754943e-01 9.438025238812445e-01 5.75018e-12 5.36629e-11 3 -2.817702427426390e-01 -2.817702427461573e-01 3.51824e-12 3.69134e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 -8.869187357088992e-02 -8.869187357096059e-02 7.06657e-14 1.74220e-11 2 1.534586421413694e+00 1.534586421413882e+00 1.87850e-13 3.99847e-11 3 1.570894325272813e+00 1.570894325275332e+00 2.51865e-12 2.82006e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 9.537217112499138e-01 9.537217112486720e-01 1.24178e-12 1.69930e-11 2 -2.625456174911769e-02 -2.625456175221660e-02 3.09891e-12 3.70333e-11 3 1.471041729603743e+00 1.471041729598182e+00 5.56155e-12 2.60336e-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 = 8, direction = 2: |F_model - F_numer| error = ----------------------- = 3.04047e-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 = O | a0 = 2.6738882064819336 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -1.590818003948754e+00 -1.590818043631394e+00 3.96826e-08 1.82433e-10 2 -2.415725726669362e+00 -2.415725725317515e+00 1.35185e-09 2.65269e-10 3 -9.434933697452929e-01 -9.434934025068572e-01 3.27616e-08 9.77009e-10 ----------------------------------------------------------------------------------------------------- 2 O 1 1.064235756535921e+01 1.064235756622346e+01 8.64253e-10 1.71637e-09 2 -2.205516509861771e+00 -2.205516510117396e+00 2.55625e-10 1.51942e-09 3 6.148873356916423e+00 6.148873356993355e+00 7.69322e-11 5.21425e-10 ----------------------------------------------------------------------------------------------------- 3 O 1 -3.934948901342276e-01 -3.934948183923621e-01 7.17419e-08 2.48662e-03 * 2 -4.845137352380606e+00 -4.845137385745272e+00 3.33647e-08 9.14971e-10 3 7.666413162425379e+00 7.666413197594393e+00 3.51690e-08 2.00026e-09 ----------------------------------------------------------------------------------------------------- 4 O 1 -4.763734791517735e+00 -4.763734816674053e+00 2.51563e-08 1.09682e-08 2 -3.290553344651717e+00 -3.290553314186896e+00 3.04648e-08 7.08945e-09 3 1.202497305351752e+00 1.202497303073720e+00 2.27803e-09 2.08616e-10 ----------------------------------------------------------------------------------------------------- 5 O 1 1.554861485616686e+00 1.554861485773291e+00 1.56606e-10 1.50147e-09 2 1.279850208423980e+00 1.279850208792303e+00 3.68323e-10 4.31946e-09 3 -2.656458628544664e+00 -2.656458628312985e+00 2.31679e-10 2.17113e-09 ----------------------------------------------------------------------------------------------------- 6 O 1 -7.800775925783864e+00 -7.800775926244539e+00 4.60675e-10 1.94614e-10 2 2.239511728840163e+00 2.239511729019278e+00 1.79115e-10 1.29548e-09 3 1.096141120340873e+01 1.096141120350836e+01 9.96323e-11 6.01391e-10 ----------------------------------------------------------------------------------------------------- 7 O 1 7.021358001881900e-01 7.021358001754789e-01 1.27111e-11 2.91749e-02 * 2 7.453468578478433e-03 7.453468708927951e-03 1.30450e-10 9.58365e-10 3 -7.712160884223880e-01 -7.712160885477117e-01 1.25324e-10 6.02914e-10 ----------------------------------------------------------------------------------------------------- 8 O 1 5.343578746921545e-01 5.343578892170799e-01 1.45249e-08 5.07171e-09 2 1.678124673557811e+01 1.678124673450218e+01 1.07593e-09 2.12842e-08 3 -4.068677581530291e+00 -4.068677593262733e+00 1.17324e-08 2.17905e-08 ----------------------------------------------------------------------------------------------------- 9 O 1 -2.722481904118287e+00 -2.722481904181051e+00 6.27645e-11 5.06199e-10 2 5.126488613612400e+00 5.126488613052118e+00 5.60282e-10 5.95723e-10 3 8.658150454068947e+00 8.658150454021902e+00 4.70450e-11 2.34193e-09 ----------------------------------------------------------------------------------------------------- 10 O 1 4.780487026629896e+00 4.780487026742436e+00 1.12540e-10 1.67166e-09 2 -1.275881389069315e+01 -1.275881389062328e+01 6.98659e-11 6.59005e-10 3 -4.682501657445590e+00 -4.682501657473085e+00 2.74953e-11 5.38551e-10 ----------------------------------------------------------------------------------------------------- 11 O 1 5.477691814141163e+00 5.477691810804434e+00 3.33673e-09 6.01645e-09 2 6.824791174450390e+00 6.824791174083489e+00 3.66900e-10 1.74852e-08 3 5.225035672815964e+00 5.225035672846097e+00 3.01332e-11 2.14693e-08 ----------------------------------------------------------------------------------------------------- 12 O 1 7.547393753043712e-01 7.547393755596212e-01 2.55250e-10 3.17162e-10 2 -5.370471690482010e+00 -5.370471690580444e+00 9.84333e-11 5.77892e-10 3 -7.175281343926114e+00 -7.175281343786128e+00 1.39986e-10 2.27568e-09 ----------------------------------------------------------------------------------------------------- 13 O 1 -8.173496827993336e+00 -8.173496828493317e+00 4.99981e-10 7.23992e-10 2 7.455247232847151e+00 7.455247230868302e+00 1.97885e-09 4.94122e-10 3 4.272043369689217e+00 4.272043367107415e+00 2.58180e-09 2.11266e-09 ----------------------------------------------------------------------------------------------------- 14 O 1 -3.006330154229005e+00 -3.006330154137435e+00 9.15708e-11 7.57396e-10 2 1.903926488475413e+00 1.903926488538422e+00 6.30087e-11 1.59323e-02 * 3 7.066841994161653e+00 7.066841993795753e+00 3.65899e-10 2.72690e-09 ----------------------------------------------------------------------------------------------------- 15 O 1 1.305280789135028e+01 1.305280789170418e+01 3.53904e-10 1.08882e-09 2 -2.586350847625888e+00 -2.586350847601177e+00 2.47113e-11 6.43301e-10 3 -1.390882309733735e+01 -1.390882309714440e+01 1.92944e-10 2.11856e-09 ----------------------------------------------------------------------------------------------------- 16 O 1 8.558900464179462e+00 8.558900467686913e+00 3.50745e-09 2.91622e-09 2 6.569741333557133e+00 6.569741337753065e+00 4.19593e-09 1.31198e-09 3 1.064199577166288e+01 1.064199577317260e+01 1.50972e-09 2.06095e-09 ----------------------------------------------------------------------------------------------------- 17 O 1 1.278895987106507e+01 1.278895987081107e+01 2.53999e-10 1.78771e-09 2 1.629140882800397e+01 1.629140882731756e+01 6.86413e-10 1.22034e-08 3 -7.486869472045161e+00 -7.486869471814263e+00 2.30898e-10 6.41947e-10 ----------------------------------------------------------------------------------------------------- 18 O 1 1.911987363453679e+00 1.911987350911912e+00 1.25418e-08 8.91397e-09 2 -7.564780350841426e-01 -7.564780350490976e-01 3.50450e-11 2.04931e-08 3 -1.078140748358074e-01 -1.078140600852776e-01 1.47505e-08 3.90764e-03 * ----------------------------------------------------------------------------------------------------- 19 O 1 4.326151508231578e+00 4.326151508239566e+00 7.98828e-12 2.69526e-09 2 -2.661049053386876e+00 -2.661049053405038e+00 1.81619e-11 1.45611e-09 3 5.113723828406816e+00 5.113723828167545e+00 2.39272e-10 1.32178e-09 ----------------------------------------------------------------------------------------------------- 20 O 1 -4.134818848270717e+00 -4.134818848463235e+00 1.92518e-10 5.00974e-10 2 -1.298848543829266e+00 -1.298848543670268e+00 1.58998e-10 1.42734e-09 3 4.734490284836703e+00 4.734490286039851e+00 1.20315e-09 6.44832e-09 ----------------------------------------------------------------------------------------------------- 21 O 1 -7.965359914545064e+00 -7.965359914036799e+00 5.08265e-10 3.04538e-03 * 2 -4.185281571720555e+00 -4.185281571501262e+00 2.19293e-10 3.10299e-09 3 -1.654362578309185e+00 -1.654362578028802e+00 2.80383e-10 3.60428e-03 * ----------------------------------------------------------------------------------------------------- 22 O 1 4.447844250014146e+00 4.447844251142207e+00 1.12806e-09 3.51098e+00 * 2 -1.530276621128078e+01 -1.530276621210298e+01 8.22206e-10 8.94806e-09 3 -3.331033835612253e+00 -3.331033835733837e+00 1.21584e-10 6.29233e-10 ----------------------------------------------------------------------------------------------------- 23 O 1 -2.178258467958895e+00 -2.178258467945683e+00 1.32121e-11 1.39990e-10 2 1.266291254664201e+01 1.266291254538292e+01 1.25909e-09 1.97538e-09 3 -3.185897734030560e+00 -3.185897734767129e+00 7.36569e-10 1.68956e-09 ----------------------------------------------------------------------------------------------------- 24 O 1 -9.142702437788898e+00 -9.142702438168248e+00 3.79350e-10 7.17866e-09 2 -2.376950675931022e+00 -2.376950675399299e+00 5.31723e-10 9.51860e-10 3 -2.935432846432979e+00 -2.935432846524399e+00 9.14193e-11 4.33335e-09 ----------------------------------------------------------------------------------------------------- 25 O 1 -9.098697834708789e+00 -9.098697834940204e+00 2.31415e-10 4.63663e-10 2 4.785220901143868e+00 4.785220901211152e+00 6.72840e-11 8.24886e-09 3 3.301781847466605e+00 3.301781847903999e+00 4.37394e-10 4.39585e-09 ----------------------------------------------------------------------------------------------------- 26 O 1 4.526858841272971e+00 4.526858841419196e+00 1.46225e-10 3.19036e-10 2 -4.719217363064772e+00 -4.719217352480583e+00 1.05842e-08 2.01473e-08 3 -4.669990664487673e+00 -4.669990664693209e+00 2.05536e-10 4.92098e-09 ----------------------------------------------------------------------------------------------------- 27 O 1 3.699291714778925e+00 3.699291714303554e+00 4.75371e-10 2.62551e-09 2 -2.801006360413762e+00 -2.801006359311946e+00 1.10182e-09 1.66464e-08 3 -7.674104316374397e+00 -7.674104318349707e+00 1.97531e-09 1.74403e-08 ----------------------------------------------------------------------------------------------------- 28 O 1 2.092187194262588e+00 2.092187195000967e+00 7.38380e-10 2.52772e-09 2 -1.620754023242667e+00 -1.620754024019360e+00 7.76692e-10 4.89562e-09 3 -2.337603841458231e+00 -2.337603841461019e+00 2.78844e-12 5.18079e-09 ----------------------------------------------------------------------------------------------------- 29 O 1 -6.182344091881361e+00 -6.182344092088817e+00 2.07456e-10 1.55226e-02 * 2 -1.058242001399129e+01 -1.058242001160873e+01 2.38256e-09 5.11488e-08 * 3 -2.783437719851752e+00 -2.783437719303655e+00 5.48097e-10 1.04854e-08 ----------------------------------------------------------------------------------------------------- 30 O 1 -1.269918432071559e+01 -1.269918432072294e+01 7.35056e-12 6.18368e-10 2 -5.165254776757217e+00 -5.165254777361201e+00 6.03984e-10 3.22294e-09 3 -6.950326336908388e+00 -6.950326337585703e+00 6.77315e-10 1.23995e-09 ----------------------------------------------------------------------------------------------------- 31 O 1 2.280411128903377e+00 2.280411128899333e+00 4.04388e-12 7.37756e-09 2 3.709254925345312e+00 3.709254924744386e+00 6.00926e-10 3.49966e-09 3 4.336954559579815e+00 4.336954560841784e+00 1.26197e-09 8.37867e-09 ----------------------------------------------------------------------------------------------------- 32 O 1 -2.279532755849204e+00 -2.279532755626133e+00 2.23071e-10 3.35226e+00 * 2 -6.944581944315753e-01 -6.944581935925143e-01 8.39061e-10 7.86767e-09 3 -2.006887623492808e+00 -2.006887623469554e+00 2.32543e-11 7.88318e-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 = 1, direction = 3: |F_model - F_numer| error = ----------------------- = 3.47237e-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 = P | a0 = 3.578305244445801 | (Configuration in file "config-P.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 P 1 -9.052794804810061e-01 -9.052794797518061e-01 7.29200e-10 4.80655e-08 * 2 -2.702052935750707e+00 -2.702052938631237e+00 2.88053e-09 3.14978e-08 * 3 -9.861333260898454e-01 -9.861333246449490e-01 1.44490e-09 4.52692e-09 ----------------------------------------------------------------------------------------------------- 2 P 1 1.683500788753025e+01 1.683500788494856e+01 2.58169e-09 2.85063e-08 * 2 8.476931749644891e+00 8.476931749884233e+00 2.39343e-10 6.49102e-08 * 3 1.040310552681486e+00 1.040310555802290e+00 3.12080e-09 3.95891e-09 ----------------------------------------------------------------------------------------------------- 3 P 1 5.923924044558452e+00 5.923924033279293e+00 1.12792e-08 4.13150e-09 2 -1.241689460106821e+00 -1.241689467159353e+00 7.05253e-09 1.13787e-10 3 2.029381338598284e+00 2.029381321900761e+00 1.66975e-08 2.50314e-09 ----------------------------------------------------------------------------------------------------- 4 P 1 -7.229261792444769e+00 -7.229261787082513e+00 5.36226e-09 3.39291e-09 2 3.411476065575212e+00 3.411476065841410e+00 2.66198e-10 6.89150e-09 3 3.107179411373163e+00 3.107179412633078e+00 1.25992e-09 3.28143e-09 ----------------------------------------------------------------------------------------------------- 5 P 1 1.353479958437561e+00 1.353479958395049e+00 4.25122e-11 4.09945e-11 2 6.344206891262949e+00 6.344206891178152e+00 8.47971e-11 3.33964e-11 3 4.467798676967035e+00 4.467798677137220e+00 1.70185e-10 2.89765e-10 ----------------------------------------------------------------------------------------------------- 6 P 1 -9.887089619786229e+00 -9.887089619533260e+00 2.52969e-10 1.51900e-09 2 8.653726452080499e-01 8.653726454830967e-01 2.75047e-10 6.41694e-10 3 4.780400125985649e+00 4.780400125990051e+00 4.40270e-12 8.80723e-05 * ----------------------------------------------------------------------------------------------------- 7 P 1 -3.426745481622971e+00 -3.426745481538356e+00 8.46145e-11 6.44953e-10 2 5.879933204586078e+00 5.879933199268227e+00 5.31785e-09 4.92604e-09 3 4.867871596910290e-01 4.867871543010125e-01 5.39002e-09 2.54768e-05 * ----------------------------------------------------------------------------------------------------- 8 P 1 -7.213716762775103e+01 -7.213716762793185e+01 1.80819e-10 2.24797e-08 * 2 -4.665582550370080e+01 -4.665582550143532e+01 2.26548e-09 1.07945e-08 3 -5.164584975521866e+01 -5.164584975611155e+01 8.92889e-10 3.29304e-09 ----------------------------------------------------------------------------------------------------- 9 P 1 2.386628003486741e+00 2.386628003654686e+00 1.67946e-10 3.10985e-08 * 2 -8.722425700122873e-01 -8.722425710842756e-01 1.07199e-09 2.23421e-09 3 2.786560083775742e+00 2.786560084130572e+00 3.54829e-10 9.00184e-10 ----------------------------------------------------------------------------------------------------- 10 P 1 4.685674114339152e+00 4.685674115049717e+00 7.10565e-10 1.85670e-09 2 -4.543416660010491e+00 -4.543416660127282e+00 1.16791e-10 6.28944e-09 3 1.708832362843029e+00 1.708832362899041e+00 5.60119e-11 5.22245e-10 ----------------------------------------------------------------------------------------------------- 11 P 1 5.171828018955829e+00 5.171828021473654e+00 2.51782e-09 6.32210e-09 2 1.739954411081555e+01 1.739954411126784e+01 4.52292e-10 7.26519e-10 3 -1.132284405989497e+01 -1.132284406238275e+01 2.48778e-09 3.03521e-06 * ----------------------------------------------------------------------------------------------------- 12 P 1 -1.528388937120069e+01 -1.528388937090235e+01 2.98341e-10 2.60913e-09 2 5.193338390463960e-01 5.193338389395225e-01 1.06874e-10 1.00952e-09 3 -2.093346803298672e+01 -2.093346803246180e+01 5.24921e-10 1.33864e-09 ----------------------------------------------------------------------------------------------------- 13 P 1 -1.932887494073802e+01 -1.932887495099123e+01 1.02532e-08 9.31546e-10 2 -8.528088245416070e+01 -8.528088246043072e+01 6.27001e-09 7.39195e-09 3 2.436847574460780e+01 2.436847575402590e+01 9.41810e-09 3.34577e-09 ----------------------------------------------------------------------------------------------------- 14 P 1 -4.189953300861982e+00 -4.189953295823348e+00 5.03863e-09 2.75532e-10 2 -3.469279299743489e+00 -3.469279295632033e+00 4.11146e-09 4.87718e-10 3 1.656198908371652e+00 1.656198907382466e+00 9.89186e-10 8.07527e-11 ----------------------------------------------------------------------------------------------------- 15 P 1 7.817589233598680e+01 7.817589233406733e+01 1.91947e-09 7.26909e-09 2 6.467462978484264e+01 6.467462978514079e+01 2.98158e-10 7.61847e-09 3 1.753433083726360e+01 1.753433083758319e+01 3.19584e-10 4.97366e-10 ----------------------------------------------------------------------------------------------------- 16 P 1 -3.387366717311423e+00 -3.387366718493039e+00 1.18162e-09 9.78569e-10 2 5.154475850190829e+01 5.154475850159890e+01 3.09392e-10 3.55403e-09 3 3.771394033645289e+01 3.771394033632993e+01 1.22959e-10 6.67073e-09 ----------------------------------------------------------------------------------------------------- 17 P 1 -1.206698679060706e+00 -1.206698675987938e+00 3.07277e-09 6.42894e-09 2 -1.306440730865635e+00 -1.306440728987600e+00 1.87804e-09 1.01506e-09 3 -7.116815069732086e-01 -7.116815116649613e-01 4.69175e-09 4.07102e-10 ----------------------------------------------------------------------------------------------------- 18 P 1 7.471061500693610e+00 7.471061505638060e+00 4.94445e-09 1.90136e-10 2 2.028943696414871e+00 2.028943707722096e+00 1.13072e-08 1.85959e-08 * 3 -5.741371689594552e+00 -5.741371669420918e+00 2.01736e-08 6.69862e-08 * ----------------------------------------------------------------------------------------------------- 19 P 1 2.667014119717013e-01 2.667014122088929e-01 2.37192e-10 2.77218e-09 2 3.591407296480193e+00 3.591407299253105e+00 2.77291e-09 4.60428e-10 3 4.018411280744635e+00 4.018411278118630e+00 2.62601e-09 2.12032e-10 ----------------------------------------------------------------------------------------------------- 20 P 1 3.398605186128052e-03 3.398605580106957e-03 3.93979e-10 5.24622e-09 2 2.345809257297323e+00 2.345809257127291e+00 1.70032e-10 1.26566e-10 3 -4.590286890875011e-01 -4.590286899222187e-01 8.34718e-10 1.47097e-09 ----------------------------------------------------------------------------------------------------- 21 P 1 2.478886165556205e+00 2.478886164685159e+00 8.71047e-10 4.27037e-10 2 5.969464101987697e-02 5.969464306432901e-02 2.04445e-09 4.25274e-09 3 -8.015209762100712e+00 -8.015209762045721e+00 5.49907e-11 8.06967e-10 ----------------------------------------------------------------------------------------------------- 22 P 1 -3.483810744042060e+00 -3.483810748849705e+00 4.80765e-09 1.59002e-09 2 -2.356191809603506e+00 -2.356191812997920e+00 3.39441e-09 4.17051e-09 3 -5.880734877447800e+00 -5.880734877812495e+00 3.64695e-10 2.68289e-09 ----------------------------------------------------------------------------------------------------- 23 P 1 -1.157772765489171e+00 -1.157772765495537e+00 6.36602e-12 2.53647e-09 2 1.571809556929923e+00 1.571809558079869e+00 1.14995e-09 1.26450e-10 3 -4.462518335856004e-01 -4.462518346796898e-01 1.09409e-09 2.53276e-10 ----------------------------------------------------------------------------------------------------- 24 P 1 -3.611359991723552e+00 -3.611359992147213e+00 4.23662e-10 3.75523e-10 2 -3.545748743019854e+00 -3.545748743091004e+00 7.11498e-11 4.01685e-10 3 -2.101501113543355e+00 -2.101501116597008e+00 3.05365e-09 3.84152e-10 ----------------------------------------------------------------------------------------------------- 25 P 1 1.043322838311032e+00 1.043322838760880e+00 4.49847e-10 1.22929e-09 2 2.282336242737411e-02 2.282336163790626e-02 7.89468e-10 3.54544e-09 3 1.352714931087655e-01 1.352714933579132e-01 2.49148e-10 1.98661e-09 ----------------------------------------------------------------------------------------------------- 26 P 1 3.336678905361472e+01 3.336678905205505e+01 1.55968e-09 3.04680e-05 * 2 -1.517554986479461e+01 -1.517554986222156e+01 2.57305e-09 8.03354e-10 3 1.811849195726011e+01 1.811849194958277e+01 7.67734e-09 5.19545e-10 ----------------------------------------------------------------------------------------------------- 27 P 1 -1.246873201162606e+00 -1.246873201992178e+00 8.29572e-10 2.11033e-10 2 6.143034198423034e-01 6.143034140480271e-01 5.79428e-09 5.33396e-06 * 3 3.202930944470662e+00 3.202930946483965e+00 2.01330e-09 3.91977e-04 * ----------------------------------------------------------------------------------------------------- 28 P 1 5.810455748906063e+00 5.810455749497411e+00 5.91348e-10 1.00136e-09 2 -5.111455882424784e-01 -5.111455881870699e-01 5.54085e-11 1.27794e-10 3 -4.997592704597694e+00 -4.997592705132227e+00 5.34533e-10 4.40643e-09 ----------------------------------------------------------------------------------------------------- 29 P 1 -1.802260213508366e+01 -1.802260213634971e+01 1.26606e-09 4.78940e-09 2 -6.333080036569987e+00 -6.333080036520633e+00 4.93543e-11 1.41065e-09 3 -6.179372939600089e+00 -6.179372939665140e+00 6.50511e-11 1.25303e-09 ----------------------------------------------------------------------------------------------------- 30 P 1 4.646803645292680e+00 4.646803645274058e+00 1.86224e-11 9.96474e-11 2 1.029007577549491e+00 1.029007577422560e+00 1.26930e-10 3.74708e-10 3 -3.358368285685194e-01 -3.358368285712635e-01 2.74408e-12 7.51661e-10 ----------------------------------------------------------------------------------------------------- 31 P 1 7.468498778049205e-02 7.468498917054867e-02 1.39006e-09 1.53138e-10 2 5.245036005767470e+00 5.245036014611260e+00 8.84379e-09 1.36816e-09 3 5.437509333678970e-01 5.437509394769192e-01 6.10902e-09 9.81185e-10 ----------------------------------------------------------------------------------------------------- 32 P 1 -5.189792471847583e+00 -5.189792472596346e+00 7.48763e-10 1.85343e-10 2 -1.631475950037524e+00 -1.631475950204788e+00 1.67263e-10 1.00151e-10 3 -7.942175028274201e+00 -7.942175029544132e+00 1.26993e-09 7.29373e-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 = 20, direction = 1: |F_model - F_numer| error = ----------------------- = 1.15924e-07 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 = C H O P | a0 = 3.26417147574739 | (Configuration in file "config-CHOP.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 P 1 8.352248759648635e+00 8.352241881542827e+00 6.87811e-06 3.77933e-08 2 1.566574826654472e+00 1.566610545859756e+00 3.57192e-05 3.16763e-09 3 7.006881072700367e+00 7.006879711302657e+00 1.36140e-06 2.05016e-07 ----------------------------------------------------------------------------------------------------- 2 H 1 -1.428430512090953e+00 -1.428297193354942e+00 1.33319e-04 2.22891e-07 2 -3.060821244007223e+00 -3.060754855965292e+00 6.63880e-05 4.37033e-07 3 1.510725830879395e+00 1.510782891505159e+00 5.70606e-05 1.78975e-09 ----------------------------------------------------------------------------------------------------- 3 P 1 -4.723533323724307e-01 -4.723615077439855e-01 8.17537e-06 3.82550e-08 2 -1.560394551494808e+00 -1.560388158935853e+00 6.39256e-06 2.14373e-07 3 -1.042405024542265e+01 -1.042405024579720e+01 3.74550e-10 1.90000e-07 ----------------------------------------------------------------------------------------------------- 4 C 1 2.564459528809037e-01 2.564266246440052e-01 1.93282e-05 3.99127e-08 2 4.173742844957605e+00 4.173724476442178e+00 1.83685e-05 2.90863e-07 3 1.379852345717001e+00 1.379813182805979e+00 3.91629e-05 1.16440e-08 ----------------------------------------------------------------------------------------------------- 5 O 1 2.514077156951938e+00 2.379974670743407e+00 1.34102e-01 6.74422e-07 2 6.576328283420734e+00 6.423134082137537e+00 1.53194e-01 9.42868e-03 * 3 3.767657232121485e+00 3.797939164210568e+00 3.02819e-02 1.45605e-08 ----------------------------------------------------------------------------------------------------- 6 P 1 -3.851750741254511e+00 -3.581946733930429e+00 2.69804e-01 3.36718e-09 2 -3.876343011446469e+00 -3.918226379668801e+00 4.18834e-02 2.00034e-07 3 -6.150734233085352e+00 -6.368668143521976e+00 2.17934e-01 4.30890e-07 ----------------------------------------------------------------------------------------------------- 7 C 1 -6.050540312003550e+00 -6.050743280990809e+00 2.02969e-04 1.08142e-08 2 4.208048855432388e+00 4.204732259314907e+00 3.31660e-03 7.25465e-07 3 2.815107581049459e+00 2.820501451105449e+00 5.39387e-03 2.06238e-08 ----------------------------------------------------------------------------------------------------- 8 C 1 -1.300595593745210e+00 -1.365456870365523e+00 6.48613e-02 4.34148e-09 2 -3.125368992498759e+00 -3.113279501805305e+00 1.20895e-02 1.23488e-07 3 3.305224871683556e+00 3.389986389254884e+00 8.47615e-02 1.57696e-08 ----------------------------------------------------------------------------------------------------- 9 H 1 6.508239383103707e-01 6.510339197361500e-01 2.09981e-04 4.19873e-08 2 1.370254507469566e-01 1.370857446633994e-01 6.02939e-05 1.92559e-07 3 1.258613916207846e+00 1.258748400004305e+00 1.34484e-04 1.90901e-07 ----------------------------------------------------------------------------------------------------- 10 O 1 -2.878076370451169e+00 -2.878113004426561e+00 3.66340e-05 8.45418e-08 2 1.102882126162671e+00 1.102901849089001e+00 1.97229e-05 3.25432e-07 3 1.242428784090776e+00 1.242458051731192e+00 2.92676e-05 2.50352e-03 * ----------------------------------------------------------------------------------------------------- 11 O 1 -3.277172736771579e+00 -3.277351980235991e+00 1.79243e-04 6.72143e-03 * 2 1.221774953177126e+00 1.221590144987914e+00 1.84808e-04 2.09790e-03 * 3 3.295220258986333e+00 3.295244060500592e+00 2.38015e-05 2.93386e-08 ----------------------------------------------------------------------------------------------------- 12 P 1 7.177360254107430e+00 7.177288396075237e+00 7.18580e-05 5.51702e-06 * 2 -1.375264226787736e+00 -1.375215623112294e+00 4.86037e-05 5.42623e-07 3 1.560080796876035e-01 1.559998356036414e-01 8.24408e-06 2.47961e-06 * ----------------------------------------------------------------------------------------------------- 13 O 1 5.614441953008843e+00 5.532273035053061e+00 8.21689e-02 5.37033e-07 2 -4.616401754074944e+00 -4.524849890764823e+00 9.15519e-02 5.08080e-08 3 2.718389347155298e+00 2.730921097590602e+00 1.25318e-02 2.73235e-07 ----------------------------------------------------------------------------------------------------- 14 H 1 1.273400154564845e-01 1.271664830322541e-01 1.73532e-04 3.59173e-09 2 -1.530086332635867e-01 -1.530015164335732e-01 7.11683e-06 1.19068e-07 3 -1.821612662846281e-02 -1.821962872642611e-02 3.50210e-06 3.45447e-07 ----------------------------------------------------------------------------------------------------- 15 P 1 -4.088042590768549e-02 -2.933047550665289e-02 1.15500e-02 6.07501e-09 2 1.755479853216169e+00 1.850204119382491e+00 9.47243e-02 1.94189e-09 3 7.690728526294648e-01 8.544114009812273e-01 8.53385e-02 5.11871e-07 ----------------------------------------------------------------------------------------------------- 16 O 1 -1.256388494855131e+00 -1.256260532745824e+00 1.27962e-04 3.10161e-03 * 2 -5.904764877566289e+00 -5.904672389311398e+00 9.24883e-05 2.26175e-09 3 5.848716264019126e+00 5.848820521869578e+00 1.04258e-04 3.13347e-03 * ----------------------------------------------------------------------------------------------------- 17 C 1 2.190452959577144e+00 2.190430163460498e+00 2.27961e-05 3.58637e-08 2 1.325053421716907e+00 1.325071913858610e+00 1.84921e-05 7.06546e-09 3 4.036660995140512e+00 4.036653598419800e+00 7.39672e-06 6.80583e-08 ----------------------------------------------------------------------------------------------------- 18 H 1 7.144700779569131e-01 7.143953948041114e-01 7.46832e-05 1.88311e-09 2 3.162029281322036e+00 3.161982614512401e+00 4.66668e-05 5.28992e-07 3 1.279687268038297e+00 1.279679512528601e+00 7.75551e-06 3.29249e-07 ----------------------------------------------------------------------------------------------------- 19 H 1 -3.227121466787965e+00 -3.227172663315611e+00 5.11965e-05 3.86186e-07 2 -4.963281320841138e-02 -4.951268615733460e-02 1.20127e-04 7.77478e-07 3 -2.480844144107972e+00 -2.480873019843256e+00 2.88757e-05 3.52924e-09 ----------------------------------------------------------------------------------------------------- 20 O 1 2.182749054495236e+00 2.183065134047717e+00 3.16080e-04 4.87706e-08 2 1.503091846790349e+00 1.502984239798189e+00 1.07607e-04 5.03974e-08 3 -1.076126733078362e+00 -1.076342754136745e+00 2.16021e-04 2.72067e-09 ----------------------------------------------------------------------------------------------------- 21 O 1 2.074904913788375e+00 2.038339129511146e+00 3.65658e-02 1.37770e-07 2 -6.221285007041397e-01 -6.176089426267903e-01 4.51956e-03 9.51464e-03 * 3 -3.501715292507816e+00 -3.536819091401654e+00 3.51038e-02 7.27896e-08 ----------------------------------------------------------------------------------------------------- 22 O 1 -5.308921221475409e-01 -5.261957423575992e-01 4.69638e-03 1.00557e-07 2 2.552357766409394e-01 2.924422173539284e-01 3.72064e-02 1.13992e-08 3 -1.194279236817159e+00 -1.225459482708842e+00 3.11802e-02 1.01770e-08 ----------------------------------------------------------------------------------------------------- 23 P 1 -2.185165203216703e+00 -2.138485633421446e+00 4.66796e-02 1.14823e-07 2 2.627635736858665e+00 2.560741188381131e+00 6.68945e-02 4.74500e-07 3 -3.830705767480846e+00 -3.765370514472168e+00 6.53353e-02 5.61136e-09 ----------------------------------------------------------------------------------------------------- 24 H 1 1.366341042585941e+00 1.351510865623782e+00 1.48302e-02 7.77891e-09 2 1.050105100289834e+00 1.075507020583723e+00 2.54019e-02 1.38553e-09 3 -2.553415721883353e-01 -2.547325973583217e-01 6.08975e-04 8.34404e-10 ----------------------------------------------------------------------------------------------------- 25 C 1 2.199067464107604e+00 2.199084165422426e+00 1.67013e-05 3.65671e-07 2 -1.927581051897745e+00 -1.927659648033801e+00 7.85961e-05 1.95938e-08 3 4.403409312455775e+00 4.403448494347383e+00 3.91819e-05 1.64180e-07 ----------------------------------------------------------------------------------------------------- 26 P 1 4.392157025291453e+00 4.392214179667136e+00 5.71544e-05 4.80564e-07 2 2.514885284936458e+00 2.514884198229336e+00 1.08671e-06 3.24913e-07 3 -1.053088040325440e+01 -1.053087093697527e+01 9.46628e-06 4.57202e-06 * ----------------------------------------------------------------------------------------------------- 27 C 1 -6.815679231836998e+00 -6.815685317645698e+00 6.08581e-06 8.17380e-09 2 -5.946671102888549e+00 -5.946672805413409e+00 1.70252e-06 3.90252e-08 3 -3.197921743518704e+00 -3.197908072027038e+00 1.36715e-05 4.62985e-07 ----------------------------------------------------------------------------------------------------- 28 C 1 -2.110238615320823e+00 -2.110234250191428e+00 4.36513e-06 8.04792e-09 2 -1.068414966215500e+00 -1.068414636818228e+00 3.29397e-07 3.86798e-09 3 1.721033522068056e+00 1.721042591123553e+00 9.06906e-06 1.34564e-08 ----------------------------------------------------------------------------------------------------- 29 C 1 -9.136385576693737e-01 -9.136834487254661e-01 4.48911e-05 1.03863e-08 2 -1.287971854194227e+00 -1.287891467355314e+00 8.03868e-05 8.35501e-08 3 -3.340487675209928e+00 -3.340557850242767e+00 7.01750e-05 1.79692e-07 ----------------------------------------------------------------------------------------------------- 30 H 1 -2.885034549450599e+00 -2.885108389661711e+00 7.38402e-05 3.98175e-07 2 1.919925298514865e-01 1.920683298354492e-01 7.58000e-05 1.60976e-07 3 2.250418354068108e+00 2.250451907533610e+00 3.35535e-05 7.37780e-08 ----------------------------------------------------------------------------------------------------- 31 H 1 -2.243595893869892e+00 -2.243662556187125e+00 6.66623e-05 2.72649e-05 * 2 -1.142287178023835e+00 -1.142472352489343e+00 1.85174e-04 6.51415e-09 3 -2.268896352647000e-01 -2.268910531142941e-01 1.41785e-06 1.37138e-08 ----------------------------------------------------------------------------------------------------- 32 P 1 1.654673591584839e+00 1.654716244273467e+00 4.26527e-05 2.13502e-07 2 2.345168586097421e+00 2.345113002612734e+00 5.55835e-05 9.81685e-05 * 3 -2.536915080133779e+00 -2.536910928226334e+00 4.15191e-06 5.37566e-06 * ----------------------------------------------------------------------------------------------------- * 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 = 1: |F_model - F_numer| error = ----------------------- = 3.93787e-01 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.93787e-01 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 3.93787e-01 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.