!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ADP_TseplyaevStarikova_2016_UN__SM_474015477315_000 Supported species : N U 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 = N | a0 = 3.16375160217 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 2.162695076271606e+00 2.162695076264565e+00 7.04059e-12 3.80460e-09 2 4.241165181327625e+00 4.241165180888137e+00 4.39488e-10 7.60823e-09 3 5.692011364597144e+00 5.692011362913235e+00 1.68391e-09 1.27297e-09 ----------------------------------------------------------------------------------------------------- 2 N 1 -6.952071386179952e+00 -6.952071385666781e+00 5.13171e-10 2.49026e-09 2 3.385575132488856e+00 3.385575132357090e+00 1.31766e-10 1.44026e-08 3 -7.212373340090628e-01 -7.212373354649412e-01 1.45588e-09 7.87767e-09 ----------------------------------------------------------------------------------------------------- 3 N 1 -3.295484031906765e+00 -3.295484031708409e+00 1.98356e-10 6.89758e-09 2 1.766211699519142e+00 1.766211698591720e+00 9.27423e-10 8.31779e-09 3 -3.244512714727888e+00 -3.244512715232032e+00 5.04144e-10 1.49613e-09 ----------------------------------------------------------------------------------------------------- 4 N 1 1.889853808850435e+00 1.889853804622615e+00 4.22782e-09 1.44467e-08 2 -5.099903076977779e+00 -5.099903078695216e+00 1.71744e-09 3.19648e-08 3 -3.761250852224800e+00 -3.761250853196015e+00 9.71215e-10 8.78532e-09 ----------------------------------------------------------------------------------------------------- 5 N 1 3.173222679935291e+00 3.173222679702114e+00 2.33177e-10 1.44672e-09 2 -4.521464377008293e+00 -4.521464376306288e+00 7.02005e-10 1.36202e-08 3 2.815098324191631e+00 2.815098323751052e+00 4.40579e-10 1.08237e-08 ----------------------------------------------------------------------------------------------------- 6 N 1 -1.202344013763704e+00 -1.202344013852834e+00 8.91298e-11 5.06689e-08 * 2 -2.293398900349437e+00 -2.293398900346019e+00 3.41860e-12 1.50537e-08 3 2.233920748136804e+00 2.233920748235541e+00 9.87370e-11 2.15124e-09 ----------------------------------------------------------------------------------------------------- 7 N 1 -4.250704450036316e+00 -4.250704450942443e+00 9.06127e-10 1.03961e-08 2 -7.485602321503853e+00 -7.485602320045904e+00 1.45795e-09 1.65547e-08 3 -9.054098807829430e+00 -9.054098807836924e+00 7.49445e-12 3.85723e-09 ----------------------------------------------------------------------------------------------------- 8 N 1 -1.430022510532721e+00 -1.430022505673852e+00 4.85887e-09 1.27814e-08 2 -1.453250616760390e+01 -1.453250616999656e+01 2.39266e-09 1.15745e-08 3 3.716577405639369e+00 3.716577405435693e+00 2.03676e-10 5.61577e-09 ----------------------------------------------------------------------------------------------------- 9 N 1 2.926794792453400e+00 2.926794792358187e+00 9.52136e-11 8.91042e-09 2 2.547687110134283e+00 2.547687109164794e+00 9.69489e-10 1.17653e-08 3 4.637409697202934e+00 4.637409696363309e+00 8.39624e-10 4.02465e-09 ----------------------------------------------------------------------------------------------------- 10 N 1 -3.775415635735753e+00 -3.775415635913519e+00 1.77766e-10 1.07701e-09 2 -3.083259062687389e+00 -3.083259063389928e+00 7.02539e-10 8.62918e-09 3 2.734155983639309e+00 2.734155982056769e+00 1.58254e-09 5.52094e-09 ----------------------------------------------------------------------------------------------------- 11 N 1 -1.270591921930743e+01 -1.270591921733329e+01 1.97414e-09 3.02870e-09 2 -2.869772554115135e+00 -2.869772553830199e+00 2.84937e-10 8.33976e-08 * 3 -4.688146947180091e+00 -4.688146947200571e+00 2.04796e-11 1.76035e-08 ----------------------------------------------------------------------------------------------------- 12 N 1 2.493900006768526e+00 2.493900006829938e+00 6.14113e-11 8.57532e-09 2 -3.510431413947460e+00 -3.510431413232854e+00 7.14606e-10 1.24300e-08 3 -3.879665544437330e+00 -3.879665543476687e+00 9.60642e-10 5.50093e-09 ----------------------------------------------------------------------------------------------------- 13 N 1 -6.401695732288532e+00 -6.401695732538495e+00 2.49963e-10 5.35256e-10 2 6.715211039690212e+00 6.715211039259286e+00 4.30926e-10 1.02064e-09 3 -2.045673540345213e+01 -2.045673540363011e+01 1.77980e-10 1.57014e-09 ----------------------------------------------------------------------------------------------------- 14 N 1 -7.240735104066648e-01 -7.240735108243971e-01 4.17732e-10 6.17306e-09 2 -2.126949502968511e+00 -2.126949502876048e+00 9.24629e-11 2.21017e-09 3 1.087031013399106e+00 1.087031014380475e+00 9.81368e-10 9.35981e-10 ----------------------------------------------------------------------------------------------------- 15 N 1 1.734813969431509e+01 1.734813969410204e+01 2.13042e-10 1.30784e-08 2 6.842493253040979e+00 6.842493253669791e+00 6.28812e-10 4.70773e-09 3 7.230199655303966e+00 7.230199655455776e+00 1.51809e-10 1.26109e-09 ----------------------------------------------------------------------------------------------------- 16 N 1 4.307264778282812e+00 4.307264778186021e+00 9.67901e-11 1.32112e-08 2 1.515828915809548e+01 1.515828915792855e+01 1.66928e-10 4.99926e-09 3 -5.798391303605857e+00 -5.798391303791981e+00 1.86123e-10 4.00463e-09 ----------------------------------------------------------------------------------------------------- 17 N 1 5.648076926987265e+00 5.648076926423791e+00 5.63475e-10 2.57787e-09 2 4.005938370259758e+00 4.005938370086847e+00 1.72911e-10 1.39110e-09 3 2.357181406951178e+00 2.357181406921066e+00 3.01119e-11 3.53722e-08 * ----------------------------------------------------------------------------------------------------- 18 N 1 -1.602066028888584e+00 -1.602066029641558e+00 7.52974e-10 4.78370e-09 2 -4.835087924749244e+00 -4.835087926355501e+00 1.60626e-09 2.94877e-08 3 2.231378178710936e+00 2.231378178206630e+00 5.04306e-10 3.67051e-09 ----------------------------------------------------------------------------------------------------- 19 N 1 -2.895161488018121e+00 -2.895161487830123e+00 1.87998e-10 1.18607e-08 2 5.937451527151042e+00 5.937451526833253e+00 3.17789e-10 2.21168e-09 3 -1.571377987857479e+00 -1.571377985380429e+00 2.47705e-09 1.14291e-08 ----------------------------------------------------------------------------------------------------- 20 N 1 2.526661730043548e+00 2.526661729999214e+00 4.43339e-11 1.73081e-09 2 -5.920687162523233e+00 -5.920687158546402e+00 3.97683e-09 8.96402e-09 3 -4.109066472316323e+00 -4.109066471900468e+00 4.15855e-10 7.97455e-10 ----------------------------------------------------------------------------------------------------- 21 N 1 4.043520822842289e+00 4.043520822401423e+00 4.40866e-10 2.98615e-09 2 2.140283406484179e+00 2.140283405946347e+00 5.37832e-10 1.38795e-09 3 1.639956952805246e+00 1.639956953258739e+00 4.53493e-10 8.01721e-09 ----------------------------------------------------------------------------------------------------- 22 N 1 3.522587914932062e+00 3.522587916806915e+00 1.87485e-09 5.89480e-09 2 3.880063553322302e+00 3.880063554283483e+00 9.61181e-10 1.06434e-08 3 1.359531578228132e+01 1.359531578239346e+01 1.12140e-10 8.49461e-09 ----------------------------------------------------------------------------------------------------- 23 N 1 -3.236695092786442e+00 -3.236695095600188e+00 2.81375e-09 5.34622e-09 2 1.542551743807166e+00 1.542551745028700e+00 1.22153e-09 7.56904e-09 3 -4.872426598268792e+00 -4.872426597939760e+00 3.29032e-10 2.38225e-09 ----------------------------------------------------------------------------------------------------- 24 N 1 -1.726557662185190e+00 -1.726557662080813e+00 1.04377e-10 1.39635e-09 2 -3.598085000617517e+00 -3.598084999705557e+00 9.11960e-10 2.37667e-09 3 -2.272772898247161e+00 -2.272772898352144e+00 1.04984e-10 2.10407e-09 ----------------------------------------------------------------------------------------------------- 25 N 1 -7.788427902248564e+00 -7.788427902128132e+00 1.20433e-10 7.05032e-10 2 5.816605336348636e-01 5.816605335940059e-01 4.08577e-11 6.12823e-10 3 -4.957148389375210e+00 -4.957148389220085e+00 1.55125e-10 4.57175e-10 ----------------------------------------------------------------------------------------------------- 26 N 1 -6.437693363041393e+00 -6.437693365221850e+00 2.18046e-09 2.99116e-09 2 1.176842032383490e+01 1.176842032414012e+01 3.05217e-10 2.96579e-09 3 -6.065098277133884e+00 -6.065098276679338e+00 4.54546e-10 1.85667e-09 ----------------------------------------------------------------------------------------------------- 27 N 1 8.605740829681539e+00 8.605740831111335e+00 1.42980e-09 1.49585e-08 2 -6.596509900720185e+00 -6.596509899748803e+00 9.71382e-10 9.09609e-09 3 1.338457305667701e+01 1.338457305757304e+01 8.96035e-10 2.28592e-09 ----------------------------------------------------------------------------------------------------- 28 N 1 -5.044309656369267e+00 -5.044309657276270e+00 9.07003e-10 7.12415e-08 * 2 2.972012919757379e+00 2.972012919945180e+00 1.87800e-10 3.67055e-10 3 -9.341953972638890e-01 -9.341953980362174e-01 7.72328e-10 1.46422e-09 ----------------------------------------------------------------------------------------------------- 29 N 1 8.314584096738912e+00 8.314584096559663e+00 1.79249e-10 6.42275e-09 2 -3.728435015423127e+00 -3.728435016577910e+00 1.15478e-09 5.37914e-09 3 1.016033281684226e+01 1.016033281754444e+01 7.02181e-10 2.04342e-09 ----------------------------------------------------------------------------------------------------- 30 N 1 -7.823499983330311e-01 -7.823499979915717e-01 3.41459e-10 6.23068e-09 2 -2.988525252034183e+00 -2.988525252382789e+00 3.48606e-10 2.49674e-09 3 1.999329832653532e+00 1.999329832546360e+00 1.07172e-10 1.33790e-09 ----------------------------------------------------------------------------------------------------- 31 N 1 -1.848011919853725e+00 -1.848011918621273e+00 1.23245e-09 7.30985e-09 2 2.423526556686943e+00 2.423526556452847e+00 2.34096e-10 2.57590e-09 3 -2.466021869576124e+00 -2.466021869838675e+00 2.62551e-10 1.20071e-08 ----------------------------------------------------------------------------------------------------- 32 N 1 5.135960443779383e+00 5.135960443956587e+00 1.77204e-10 4.14392e-09 2 -2.717923876005866e+00 -2.717923875841277e+00 1.64590e-10 5.60070e-09 3 3.337674578473711e+00 3.337674578248456e+00 2.25255e-10 3.20505e-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 dicontinuities. Maximum error obtained for particle = 8, direction = 1: |F_model - F_numer| error = ----------------------- = 3.39776e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = U | a0 = 4.23365974426 | (Configuration in file "config-U.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 1.975875241676337e+00 1.975875241647395e+00 2.89426e-11 2.40183e-09 2 2.207469743758439e+00 2.207469743799360e+00 4.09210e-11 6.72035e-10 3 1.674986144755900e+00 1.674986144786396e+00 3.04958e-11 2.97691e-10 ----------------------------------------------------------------------------------------------------- 2 U 1 2.502509455974541e-01 2.502509455565379e-01 4.09163e-11 5.19037e-09 2 1.746206850562270e-01 1.746206852115868e-01 1.55360e-10 6.69081e-08 * 3 -1.132695391331318e+00 -1.132695391385910e+00 5.45917e-11 5.35674e-10 ----------------------------------------------------------------------------------------------------- 3 U 1 7.983735303687819e-01 7.983735302117944e-01 1.56988e-10 8.94491e-10 2 -2.668223488340553e-01 -2.668223488803282e-01 4.62729e-11 1.40048e-09 3 -4.316523104086198e-01 -4.316523104569694e-01 4.83496e-11 2.84014e-10 ----------------------------------------------------------------------------------------------------- 4 U 1 -9.416522726513163e-01 -9.416522726138218e-01 3.74946e-11 8.19995e-09 2 -7.119455835880033e-02 -7.119455844159596e-02 8.27956e-11 1.54543e-09 3 1.787434068141443e-01 1.787434067842999e-01 2.98444e-11 4.74990e-10 ----------------------------------------------------------------------------------------------------- 5 U 1 -6.072888930622919e-01 -6.072888930909520e-01 2.86601e-11 4.73855e-10 2 1.908371883073458e+00 1.908371883393889e+00 3.20431e-10 1.61954e-09 3 9.258905684396517e-01 9.258905684063625e-01 3.32891e-11 8.04457e-10 ----------------------------------------------------------------------------------------------------- 6 U 1 -2.412357032642350e+00 -2.412357032647602e+00 5.25180e-12 9.99552e-11 2 1.727938311405163e+00 1.727938311373092e+00 3.20706e-11 6.35470e-10 3 1.556199319078221e+00 1.556199319077967e+00 2.54019e-13 4.55095e-08 * ----------------------------------------------------------------------------------------------------- 7 U 1 -2.068640375313664e+00 -2.068640375295610e+00 1.80531e-11 3.89715e-10 2 2.057776325245565e+00 2.057776325219968e+00 2.55973e-11 2.07005e-08 * 3 1.408659938357241e+00 1.408659938210994e+00 1.46247e-10 5.33725e-10 ----------------------------------------------------------------------------------------------------- 8 U 1 5.892672676718878e-01 5.892672677802825e-01 1.08395e-10 1.30589e-09 2 6.938884687616416e-01 6.938884690119109e-01 2.50269e-10 6.35662e-10 3 -4.387953754726391e-01 -4.387953764893485e-01 1.01671e-09 3.68344e-09 ----------------------------------------------------------------------------------------------------- 9 U 1 1.895471310416705e+00 1.895471310517738e+00 1.01032e-10 2.08312e-09 2 -3.773955196769680e-01 -3.773955188103412e-01 8.66627e-10 5.90084e-10 3 1.350433998808937e+00 1.350433998780343e+00 2.85942e-11 3.10523e-10 ----------------------------------------------------------------------------------------------------- 10 U 1 5.089154564163031e-01 5.089154564275921e-01 1.12890e-11 2.49969e-09 2 -2.107733821300164e+00 -2.107733821285619e+00 1.45457e-11 1.28932e-09 3 2.208324731612743e+00 2.208324731497106e+00 1.15637e-10 1.79289e-09 ----------------------------------------------------------------------------------------------------- 11 U 1 2.222401543993341e+00 2.222401544079167e+00 8.58260e-11 2.10446e-09 2 -9.711355991116348e-01 -9.711355992187936e-01 1.07159e-10 1.44857e-09 3 5.612038678611078e-02 5.612038684266875e-02 5.65580e-11 6.90047e-10 ----------------------------------------------------------------------------------------------------- 12 U 1 -2.218741921808751e-01 -2.218741921105232e-01 7.03519e-11 7.17715e-10 2 7.267061729643366e-01 7.267061732655339e-01 3.01197e-10 2.01705e-09 3 -8.748549879887413e-01 -8.748549880013895e-01 1.26482e-11 7.19874e-10 ----------------------------------------------------------------------------------------------------- 13 U 1 7.663443176495025e-01 7.663443178402692e-01 1.90767e-10 2.78574e-10 2 -1.434156168734730e+00 -1.434156168722623e+00 1.21065e-11 1.08613e-09 3 1.142776930670845e+00 1.142776930630408e+00 4.04370e-11 1.07698e-09 ----------------------------------------------------------------------------------------------------- 14 U 1 -2.847010059772036e+00 -2.847010059771212e+00 8.24230e-13 6.71633e-10 2 -2.030118274860009e+00 -2.030118274840355e+00 1.96541e-11 2.64858e-10 3 3.023641064705086e+00 3.023641064718359e+00 1.32729e-11 9.11121e-10 ----------------------------------------------------------------------------------------------------- 15 U 1 -1.097973992439091e+00 -1.097973992453272e+00 1.41809e-11 8.86801e-10 2 -5.868737076216596e-01 -5.868737075286317e-01 9.30279e-11 1.05521e-09 3 -6.247939032254485e-01 -6.247939032345203e-01 9.07185e-12 3.92354e-09 ----------------------------------------------------------------------------------------------------- 16 U 1 4.421255832764681e-01 4.421255834641142e-01 1.87646e-10 1.26772e-09 2 -1.104089808972449e+00 -1.104089809446881e+00 4.74432e-10 3.78140e-09 3 -1.126683247110865e+00 -1.126683247310967e+00 2.00102e-10 2.67763e-09 ----------------------------------------------------------------------------------------------------- 17 U 1 8.127961089138523e-01 8.127961086259122e-01 2.87940e-10 1.95219e-09 2 3.279898168765483e-01 3.279898167222465e-01 1.54302e-10 5.30832e-10 3 -3.568502062706040e-01 -3.568502063703182e-01 9.97141e-11 1.32621e-09 ----------------------------------------------------------------------------------------------------- 18 U 1 1.100543875747583e+00 1.100543875721793e+00 2.57903e-11 1.66350e-09 2 1.272771211374721e-01 1.272771209393131e-01 1.98159e-10 9.73992e-09 * 3 -1.668851301688707e-01 -1.668851299665968e-01 2.02274e-10 9.60914e-11 ----------------------------------------------------------------------------------------------------- 19 U 1 9.758339068373943e-01 9.758339067114876e-01 1.25907e-10 8.13861e-10 2 1.285738499160799e+00 1.285738499191209e+00 3.04101e-11 1.38284e-08 * 3 -1.436912489438186e+00 -1.436912489352133e+00 8.60525e-11 8.39138e-10 ----------------------------------------------------------------------------------------------------- 20 U 1 1.342406539382580e-01 1.342406539649968e-01 2.67389e-11 1.39477e-09 2 4.279878495599420e-01 4.279878496036105e-01 4.36685e-11 6.11747e-10 3 -5.189566725533743e-01 -5.189566724712198e-01 8.21545e-11 9.27788e-10 ----------------------------------------------------------------------------------------------------- 21 U 1 7.499170328896818e-01 7.499170329967282e-01 1.07046e-10 7.09554e-10 2 -2.906218779988000e-01 -2.906218780759247e-01 7.71247e-11 1.10188e-08 * 3 1.355102482801607e-01 1.355102484253752e-01 1.45215e-10 1.18449e-10 ----------------------------------------------------------------------------------------------------- 22 U 1 -7.151529162497325e-01 -7.151529166014186e-01 3.51686e-10 5.91190e-09 2 1.007252164199734e+00 1.007252164536925e+00 3.37192e-10 3.60308e-09 3 1.312508556200036e-01 1.312508558234064e-01 2.03403e-10 6.09516e-09 ----------------------------------------------------------------------------------------------------- 23 U 1 -2.494328259638242e+00 -2.494328259719746e+00 8.15041e-11 2.63887e-10 2 2.219895847699203e+00 2.219895847707993e+00 8.79030e-12 1.03829e-09 3 -1.635361107888984e+00 -1.635361107880518e+00 8.46634e-12 6.98352e-10 ----------------------------------------------------------------------------------------------------- 24 U 1 1.015723211244823e+00 1.015723212254606e+00 1.00978e-09 6.01272e-09 2 -1.278555051776887e-01 -1.278555049472583e-01 2.30430e-10 1.88067e-10 3 -2.657809095498654e-01 -2.657809090035944e-01 5.46271e-10 1.53798e-09 ----------------------------------------------------------------------------------------------------- 25 U 1 -2.289728909297309e-01 -2.289728909249579e-01 4.77302e-12 5.94182e-10 2 3.655385703811737e-01 3.655385704372922e-01 5.61186e-11 6.78400e-10 3 2.831616030331263e-01 2.831616030370509e-01 3.92464e-12 1.76653e-10 ----------------------------------------------------------------------------------------------------- 26 U 1 8.753789524374700e-02 8.753789543238653e-02 1.88640e-10 2.09911e-09 2 -9.768752546504398e-01 -9.768752546023357e-01 4.81041e-11 5.39143e-09 3 -4.173688541453846e-02 -4.173688470127768e-02 7.13261e-10 2.52003e-09 ----------------------------------------------------------------------------------------------------- 27 U 1 8.323210489554383e-01 8.323210487430258e-01 2.12413e-10 6.93179e-09 2 1.021718422297394e+00 1.021718422307832e+00 1.04381e-11 2.90278e-09 3 7.503709582997341e-01 7.503709583912320e-01 9.14979e-11 2.72517e-09 ----------------------------------------------------------------------------------------------------- 28 U 1 1.809877367868936e+00 1.809877367739043e+00 1.29893e-10 6.24318e-09 2 -1.664315867272513e+00 -1.664315867293517e+00 2.10041e-11 1.16783e-09 3 -1.851680354938186e+00 -1.851680354868372e+00 6.98144e-11 4.17358e-10 ----------------------------------------------------------------------------------------------------- 29 U 1 3.613910131255550e-01 3.613910131755532e-01 4.99982e-11 4.76286e-10 2 9.457424103710104e-01 9.457424106188645e-01 2.47854e-10 2.60657e-08 * 3 5.184001343003954e-01 5.184001352968172e-01 9.96422e-10 4.36974e-09 ----------------------------------------------------------------------------------------------------- 30 U 1 -1.772215043666167e+00 -1.772215043599615e+00 6.65519e-11 1.78269e-09 2 -2.543750103200505e+00 -2.543750102990924e+00 2.09581e-10 1.72954e-09 3 -4.463645377201590e-01 -4.463645378535401e-01 1.33381e-10 2.54031e-09 ----------------------------------------------------------------------------------------------------- 31 U 1 -1.690891858561240e+00 -1.690891858517488e+00 4.37521e-11 1.91877e-09 2 -9.260507285195083e-01 -9.260507283027325e-01 2.16776e-10 1.42761e-09 3 -2.094273431847318e+00 -2.094273431165881e+00 6.81437e-10 1.65032e-08 * ----------------------------------------------------------------------------------------------------- 32 U 1 -2.308495247253129e-01 -2.308495245884012e-01 1.36912e-10 4.91088e-10 2 -1.746923147658181e+00 -1.746923148028820e+00 3.70638e-10 8.72941e-09 3 -1.900193348234581e+00 -1.900193349495431e+00 1.26085e-09 8.94614e-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 dicontinuities. Maximum error obtained for particle = 26, direction = 3: |F_model - F_numer| error = ----------------------- = 1.70895e-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. MIXED STRUCTURE -- Species = N U | a0 = 3.44690997477 | (Configuration in file "config-NU.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 1.709417574639461e-01 1.709417577150425e-01 2.51096e-10 1.99827e-09 2 -4.865518544630295e-01 -4.865518535956119e-01 8.67418e-10 2.97606e-09 3 -1.740379575352176e+00 -1.740379576202981e+00 8.50804e-10 1.72271e-08 ----------------------------------------------------------------------------------------------------- 2 N 1 -6.324122031633147e-01 -6.324122031720359e-01 8.72125e-12 7.75002e-09 2 -6.787985877624533e-01 -6.787985895049250e-01 1.74247e-09 1.88523e-08 3 -1.173931465306704e+00 -1.173931464477076e+00 8.29629e-10 1.91986e-08 ----------------------------------------------------------------------------------------------------- 3 N 1 -1.273601770284815e+00 -1.273601770468670e+00 1.83855e-10 4.00950e-09 2 -3.729025233804775e+00 -3.729025234267068e+00 4.62293e-10 1.80203e-09 3 -6.651921989724253e-01 -6.651921990723058e-01 9.98804e-11 2.20711e-09 ----------------------------------------------------------------------------------------------------- 4 U 1 -1.585207234739378e+01 -1.585207234623521e+01 1.15856e-09 2.65946e-08 2 -6.544739034094403e+00 -6.544739032783736e+00 1.31067e-09 7.35028e-08 * 3 -1.158595259724977e+01 -1.158595259918566e+01 1.93589e-09 4.96928e-08 ----------------------------------------------------------------------------------------------------- 5 U 1 -8.013630404932430e+00 -8.013630405693462e+00 7.61032e-10 8.64442e-09 2 -8.231072195212798e+00 -8.231072195222197e+00 9.39870e-12 3.78134e-09 3 2.574902567401927e-01 2.574902568276492e-01 8.74565e-11 8.68229e-10 ----------------------------------------------------------------------------------------------------- 6 U 1 7.330520603682404e+00 7.330520603473586e+00 2.08819e-10 2.88821e-09 2 8.825757002164030e+00 8.825757001999289e+00 1.64741e-10 4.00194e-09 3 1.306253362566997e+00 1.306253362708332e+00 1.41334e-10 1.01914e-10 ----------------------------------------------------------------------------------------------------- 7 N 1 1.359100038026235e+01 1.359100038041176e+01 1.49411e-10 3.69644e-09 2 -4.627871586403940e+00 -4.627871586562548e+00 1.58607e-10 7.50743e-09 3 -1.687907587834545e+01 -1.687907587829787e+01 4.75779e-11 6.91397e-10 ----------------------------------------------------------------------------------------------------- 8 N 1 -6.216866270538650e-01 -6.216866293698091e-01 2.31594e-09 2.06392e-08 2 6.156729803442715e-01 6.156729803314485e-01 1.28231e-11 1.50225e-09 3 -2.405037879793448e+00 -2.405037880850187e+00 1.05674e-09 6.02119e-09 ----------------------------------------------------------------------------------------------------- 9 N 1 -3.279137536293874e-01 -3.279137536844625e-01 5.50751e-11 2.09978e-09 2 1.221479054034157e+00 1.221479053914226e+00 1.19931e-10 1.88993e-09 3 3.586561241915017e+00 3.586561241924363e+00 9.34586e-12 5.18764e-09 ----------------------------------------------------------------------------------------------------- 10 N 1 -1.778492724607944e+00 -1.778492724508496e+00 9.94471e-11 3.91242e-08 2 9.625078871375098e-02 9.625078930653545e-02 5.92784e-10 9.89967e-09 3 4.642063303489846e+00 4.642063303707513e+00 2.17667e-10 2.55044e-07 * ----------------------------------------------------------------------------------------------------- 11 U 1 1.098141058444081e+01 1.098141058208595e+01 2.35486e-09 1.41756e-08 2 7.928886514130530e+00 7.928886515561858e+00 1.43133e-09 1.97843e-08 3 -7.459712468090315e+00 -7.459712468610395e+00 5.20080e-10 3.16578e-09 ----------------------------------------------------------------------------------------------------- 12 U 1 1.158422535898171e+00 1.158422536188717e+00 2.90547e-10 3.67198e-08 2 4.953461557997356e+00 4.953461558171851e+00 1.74495e-10 2.32004e-09 3 -1.005793520551409e+01 -1.005793520549542e+01 1.86677e-11 1.16603e-09 ----------------------------------------------------------------------------------------------------- 13 N 1 -8.037254719784861e-01 -8.037254724417265e-01 4.63240e-10 1.86940e-08 2 -5.304421194676616e+00 -5.304421203037917e+00 8.36130e-09 2.33727e-08 3 -9.874092929074036e+00 -9.874092935833438e+00 6.75940e-09 1.15428e-07 * ----------------------------------------------------------------------------------------------------- 14 U 1 4.258289933317127e+00 4.258289933294741e+00 2.23865e-11 3.87078e-08 2 6.129567487006059e-01 6.129567475558783e-01 1.14473e-09 4.93390e-09 3 -3.638218242461156e+00 -3.638218242460939e+00 2.16716e-13 1.28975e-09 ----------------------------------------------------------------------------------------------------- 15 N 1 6.628471612561141e+00 6.628471612786217e+00 2.25076e-10 2.55120e-09 2 -2.287279156444965e+00 -2.287279156641173e+00 1.96208e-10 3.33527e-09 3 -1.266113079373572e+00 -1.266113079384735e+00 1.11635e-11 1.62971e-07 * ----------------------------------------------------------------------------------------------------- 16 U 1 -5.451661675285825e-01 -5.451661668300551e-01 6.98527e-10 3.98195e-09 2 1.015984230665573e+01 1.015984230600937e+01 6.46352e-10 1.07870e-07 * 3 9.594830236391751e+00 9.594830255478374e+00 1.90866e-08 4.01416e-08 ----------------------------------------------------------------------------------------------------- 17 U 1 -9.805587912652456e+00 -9.805587909248819e+00 3.40364e-09 1.41046e-08 2 -1.367220076964281e+01 -1.367220076996609e+01 3.23279e-10 6.63713e-08 3 -1.104684835142574e+01 -1.104684835093819e+01 4.87548e-10 6.79536e-09 ----------------------------------------------------------------------------------------------------- 18 N 1 5.554475079410297e+00 5.554475022608776e+00 5.68015e-08 9.12372e-08 * 2 1.876620785587316e+00 1.876620785415431e+00 1.71885e-10 2.44251e-09 3 2.337022989112148e+00 2.337022985861342e+00 3.25081e-09 2.07387e-08 ----------------------------------------------------------------------------------------------------- 19 U 1 4.887777785106796e+01 4.887777785119038e+01 1.22419e-10 6.05250e-09 2 -5.320409034696215e+01 -5.320409034707715e+01 1.14994e-10 9.04835e-09 3 6.540064033063009e+00 6.540064030731203e+00 2.33181e-09 3.15144e-08 ----------------------------------------------------------------------------------------------------- 20 U 1 -5.227784007813990e+01 -5.227784008178899e+01 3.64909e-09 3.73437e-08 2 4.981190871625181e+01 4.981190871613735e+01 1.14468e-10 4.22585e-09 3 1.341922181084826e+01 1.341922181318350e+01 2.33524e-09 2.52347e-08 ----------------------------------------------------------------------------------------------------- 21 N 1 -1.153076792657187e+01 -1.153076792661801e+01 4.61320e-11 2.56779e-09 2 -3.060655753254619e+00 -3.060655753110281e+00 1.44338e-10 4.22377e-08 3 1.750591243307179e+01 1.750591243299456e+01 7.72324e-11 4.43930e-09 ----------------------------------------------------------------------------------------------------- 22 N 1 4.092129103519142e+00 4.092129103851900e+00 3.32759e-10 4.67477e-09 2 -5.719966244944914e-01 -5.719966245323886e-01 3.78972e-11 1.12649e-08 3 3.599313415048600e+00 3.599313414544733e+00 5.03867e-10 1.52521e-09 ----------------------------------------------------------------------------------------------------- 23 U 1 6.570787922914747e+00 6.570787923575029e+00 6.60282e-10 4.11988e-09 2 -6.935405682149725e+00 -6.935405681836075e+00 3.13650e-10 1.60141e-09 3 -2.078389873969748e+00 -2.078389873764775e+00 2.04972e-10 9.85557e-10 ----------------------------------------------------------------------------------------------------- 24 U 1 6.208755432565461e+00 6.208755432110991e+00 4.54470e-10 8.72608e-09 2 1.206985861502834e+01 1.206985861633313e+01 1.30478e-09 1.10398e-08 3 1.275107406841856e+00 1.275107406061667e+00 7.80189e-10 7.00806e-09 ----------------------------------------------------------------------------------------------------- 25 U 1 -1.096781178527936e+01 -1.096781178593463e+01 6.55270e-10 1.65265e-09 2 -5.781239689784930e+01 -5.781239689839229e+01 5.42990e-10 4.69162e-09 3 -5.365128317003903e+01 -5.365128317017923e+01 1.40197e-10 1.57041e-09 ----------------------------------------------------------------------------------------------------- 26 N 1 -4.399986694982574e-01 -4.399986696000886e-01 1.01831e-10 2.77442e-09 2 4.795788701119002e+00 4.795788701171702e+00 5.27001e-11 1.08134e-09 3 4.597425389403133e-01 4.597425386330160e-01 3.07297e-10 2.12368e-09 ----------------------------------------------------------------------------------------------------- 27 U 1 7.978365293064004e+00 7.978365292835091e+00 2.28914e-10 2.25804e-10 2 7.854928905335387e+00 7.854928906313578e+00 9.78191e-10 5.46326e-09 3 5.434750231792430e+00 5.434750231282313e+00 5.10116e-10 1.13935e-08 ----------------------------------------------------------------------------------------------------- 28 U 1 -1.069423961187930e+00 -1.069423960374129e+00 8.13801e-10 1.56131e-11 2 5.882716128856098e+01 5.882716128856145e+01 4.68958e-13 9.07450e-09 3 6.176916276712786e+01 6.176916276737708e+01 2.49216e-10 8.77832e-09 ----------------------------------------------------------------------------------------------------- 29 N 1 9.880933160116779e-01 9.880933164255825e-01 4.13905e-10 8.96900e-10 2 -8.718873815000332e-01 -8.718873807825381e-01 7.17495e-10 6.72043e-09 3 1.358348858445907e+00 1.358348858407689e+00 3.82179e-11 7.28029e-09 ----------------------------------------------------------------------------------------------------- 30 N 1 -2.066566768962834e+00 -2.066566769114647e+00 1.51813e-10 8.02959e-07 * 2 3.418715754799065e+00 3.418715754533181e+00 2.65885e-10 1.98261e-09 3 -5.317785132973045e-01 -5.317785134310312e-01 1.33727e-10 2.15385e-07 * ----------------------------------------------------------------------------------------------------- 31 N 1 -4.616118588992906e+00 -4.616118589667150e+00 6.74244e-10 1.37932e-08 2 -1.990463481842881e+00 -1.990463481189724e+00 6.53157e-10 6.74548e-10 3 1.257550597503311e+00 1.257550596754886e+00 7.48425e-10 2.08997e-09 ----------------------------------------------------------------------------------------------------- 32 N 1 -1.766624244321122e+00 -1.766624244244010e+00 7.71119e-11 3.99409e-09 2 -3.060433938863334e+00 -3.060433940454820e+00 1.59149e-09 1.58910e-08 3 -2.894540546343493e-01 -2.894540494615069e-01 5.17284e-09 1.07979e-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 dicontinuities. Maximum error obtained for particle = 32, direction = 3: |F_model - F_numer| error = ----------------------- = 1.78710e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.78710e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.78710e-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.