!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_000 Supported species : As Ga 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 = As | a0 = 4.22417449951 | (Configuration in file "config-As.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 As 1 1.882989826253349e+00 1.882989825483103e+00 7.70246e-10 1.50488e-09 2 2.315138705377286e+00 2.315138705335027e+00 4.22591e-11 3.07307e-10 3 2.051560019929215e+00 2.051560019876068e+00 5.31468e-11 2.03651e-09 ----------------------------------------------------------------------------------------------------- 2 As 1 2.236934799175658e-01 2.236934803735054e-01 4.55940e-10 1.56230e-08 2 -1.994742402369523e+00 -1.994742394745533e+00 7.62399e-09 7.93498e-09 3 2.740560775526574e-01 2.740560765588083e-01 9.93849e-10 2.56394e-08 ----------------------------------------------------------------------------------------------------- 3 As 1 -4.076373189099319e-01 -4.076373182460251e-01 6.63907e-10 5.38059e-09 2 6.255518773898029e-01 6.255518769905651e-01 3.99238e-10 6.22936e-09 3 -2.752846428575889e-01 -2.752846406222241e-01 2.23536e-09 2.71087e-08 ----------------------------------------------------------------------------------------------------- 4 As 1 -2.338865093153772e-01 -2.338865091830383e-01 1.32339e-10 1.01078e-09 2 -1.048904457476157e+00 -1.048904457126768e+00 3.49389e-10 2.94451e-09 3 -1.109760068682479e+00 -1.109760068997502e+00 3.15023e-10 2.61095e-09 ----------------------------------------------------------------------------------------------------- 5 As 1 -3.585529333588841e-01 -3.585529340411663e-01 6.82282e-10 2.32697e-09 2 2.167373061580596e+00 2.167373061399096e+00 1.81500e-10 1.15150e-09 3 4.784981319277141e-01 4.784981321095000e-01 1.81786e-10 9.34705e-09 ----------------------------------------------------------------------------------------------------- 6 As 1 -1.702473478830947e+00 -1.702473476475982e+00 2.35496e-09 1.94905e-08 2 -6.606726815703016e-01 -6.606726811071593e-01 4.63142e-10 1.57088e-09 3 1.431207622605670e+00 1.431207625608570e+00 3.00290e-09 8.27437e-09 ----------------------------------------------------------------------------------------------------- 7 As 1 8.613407815554554e-02 8.613407691221431e-02 1.24333e-09 6.42506e-08 * 2 7.908414756931154e-01 7.908414754553365e-01 2.37779e-10 9.20322e-10 3 -1.144136248782718e-01 -1.144136251105913e-01 2.32319e-10 7.56994e-09 ----------------------------------------------------------------------------------------------------- 8 As 1 -5.503362983214269e-01 -5.503362915958769e-01 6.72555e-09 3.27821e-09 2 -9.307878204600157e-01 -9.307878233018334e-01 2.84182e-09 1.35299e-08 3 -2.312606918291891e-01 -2.312606931451238e-01 1.31593e-09 2.61509e-08 ----------------------------------------------------------------------------------------------------- 9 As 1 -4.207426912474882e-01 -4.207426920240156e-01 7.76527e-10 1.17444e-08 2 -6.719203515999006e-01 -6.719203514607227e-01 1.39178e-10 1.50497e-08 3 1.436893422559644e+00 1.436893423037493e+00 4.77849e-10 6.47906e-09 ----------------------------------------------------------------------------------------------------- 10 As 1 -1.623168714037178e+00 -1.623168714330954e+00 2.93777e-10 1.20758e-08 2 1.968462818058166e+00 1.968462819199901e+00 1.14173e-09 3.23887e-09 3 -7.518932364256524e-01 -7.518932362733489e-01 1.52304e-10 2.25427e-09 ----------------------------------------------------------------------------------------------------- 11 As 1 -1.115567853920431e+00 -1.115567854461412e+00 5.40981e-10 8.10954e-09 2 -1.669022588670306e+00 -1.669022591364195e+00 2.69389e-09 1.93779e-08 3 1.043180907274049e+00 1.043180906198584e+00 1.07547e-09 1.53205e-08 ----------------------------------------------------------------------------------------------------- 12 As 1 1.992249650817883e-01 1.992249646720657e-01 4.09723e-10 2.81065e-09 2 -1.276829974891394e+00 -1.276829975007149e+00 1.15755e-10 2.73173e-09 3 2.448116377061360e-01 2.448116380423911e-01 3.36255e-10 5.74618e-09 ----------------------------------------------------------------------------------------------------- 13 As 1 1.857342559588017e+00 1.857342559719997e+00 1.31980e-10 3.76815e-09 2 -1.379152245628419e+00 -1.379152241517406e+00 4.11101e-09 1.51981e-08 3 -2.186872933983401e+00 -2.186872934774513e+00 7.91111e-10 1.69368e-08 ----------------------------------------------------------------------------------------------------- 14 As 1 -5.622149496983712e-01 -5.622149503738103e-01 6.75439e-10 1.21335e-09 2 -4.883141373531099e-01 -4.883141369433844e-01 4.09725e-10 3.77522e-09 3 4.229018410621277e-01 4.229018411016524e-01 3.95247e-11 1.16210e-09 ----------------------------------------------------------------------------------------------------- 15 As 1 1.993301982397340e+00 1.993301981235082e+00 1.16226e-09 7.21731e-09 2 -2.634073188085298e-01 -2.634073186531307e-01 1.55399e-10 4.06286e-09 3 -2.803281043045981e-01 -2.803281035066568e-01 7.97941e-10 1.26324e-08 ----------------------------------------------------------------------------------------------------- 16 As 1 1.127655786547969e+00 1.127655788325187e+00 1.77722e-09 3.41548e-09 2 2.662272518226906e+00 2.662272518888057e+00 6.61150e-10 1.66288e-09 3 1.299895096657817e+00 1.299895096491951e+00 1.65866e-10 5.75310e-09 ----------------------------------------------------------------------------------------------------- 17 As 1 6.054401002692087e-01 6.054401010621493e-01 7.92941e-10 1.87630e-08 2 1.127205382776668e+00 1.127205382596835e+00 1.79833e-10 2.26697e-09 3 2.708555092077081e-01 2.708555098430375e-01 6.35329e-10 2.12435e-08 ----------------------------------------------------------------------------------------------------- 18 As 1 1.088946291480823e-01 1.088946284265589e-01 7.21523e-10 7.99511e-09 2 1.695340816471479e-01 1.695340816607741e-01 1.36262e-11 1.89759e-09 3 9.719552494619889e-02 9.719552721510123e-02 2.26890e-09 4.34838e-09 ----------------------------------------------------------------------------------------------------- 19 As 1 -1.213066285668205e-01 -1.213066285162940e-01 5.05264e-11 3.34699e-09 2 1.557556428776235e+00 1.557556429268467e+00 4.92233e-10 5.90207e-09 3 -2.374526633568523e-01 -2.374526631085934e-01 2.48259e-10 7.83855e-09 ----------------------------------------------------------------------------------------------------- 20 As 1 1.317126283336433e+00 1.317126283196993e+00 1.39441e-10 1.71151e-09 2 -1.103685068767703e+00 -1.103685068326193e+00 4.41510e-10 8.17930e-09 3 -1.684972847671812e+00 -1.684972847513842e+00 1.57971e-10 3.97245e-09 ----------------------------------------------------------------------------------------------------- 21 As 1 2.829198604491306e-01 2.829198604547852e-01 5.65459e-12 2.01340e-08 2 -1.031639583386593e-01 -1.031639602113901e-01 1.87273e-09 1.29036e-08 3 8.485523041830947e-01 8.485523018355651e-01 2.34753e-09 1.10930e-08 ----------------------------------------------------------------------------------------------------- 22 As 1 2.785912681551441e-01 2.785912682507186e-01 9.55745e-11 4.25835e-09 2 -5.508476573302253e-01 -5.508476570562428e-01 2.73983e-10 1.15292e-08 3 1.204080741343510e+00 1.204080741687689e+00 3.44179e-10 6.31932e-09 ----------------------------------------------------------------------------------------------------- 23 As 1 -2.523542074330053e+00 -2.523542073973065e+00 3.56989e-10 3.58171e-09 2 1.908837183375693e+00 1.908837183404438e+00 2.87446e-11 5.40128e-10 3 -1.950545097572140e+00 -1.950545097341826e+00 2.30314e-10 6.64681e-09 ----------------------------------------------------------------------------------------------------- 24 As 1 1.120012160570013e+00 1.120012160824768e+00 2.54755e-10 9.26253e-09 2 -8.681489683180144e-01 -8.681489676018610e-01 7.16153e-10 1.10278e-08 3 -9.220406371523564e-01 -9.220406373518422e-01 1.99486e-10 1.02101e-08 ----------------------------------------------------------------------------------------------------- 25 As 1 -1.971733097034858e-01 -1.971733098568362e-01 1.53350e-10 4.96825e-09 2 5.137818767547252e-01 5.137818766599236e-01 9.48016e-11 6.26953e-08 * 3 -1.225709498809343e+00 -1.225709496776103e+00 2.03324e-09 7.19589e-09 ----------------------------------------------------------------------------------------------------- 26 As 1 -7.036624615019862e-02 -7.036624650461903e-02 3.54420e-10 1.08375e-09 2 5.341091827164962e-01 5.341091831639537e-01 4.47458e-10 1.01405e-08 3 -1.196278171494420e+00 -1.196278170980567e+00 5.13853e-10 2.42302e-08 ----------------------------------------------------------------------------------------------------- 27 As 1 -5.613518461375644e-01 -5.613518458589218e-01 2.78643e-10 1.19196e-08 2 -6.057115177796418e-01 -6.057115230162412e-01 5.23660e-09 7.23254e-09 3 1.379636366718600e+00 1.379636364868580e+00 1.85002e-09 1.71257e-09 ----------------------------------------------------------------------------------------------------- 28 As 1 7.787024750967335e-01 7.787024754050109e-01 3.08277e-10 2.44280e-09 2 -7.722168984562809e-01 -7.722168991311203e-01 6.74839e-10 4.15417e-09 3 -1.363227270730970e-01 -1.363227273519332e-01 2.78836e-10 7.90927e-09 ----------------------------------------------------------------------------------------------------- 29 As 1 -1.769764542610848e-01 -1.769764556197050e-01 1.35862e-09 1.40600e-08 2 -6.830892856505177e-01 -6.830892801426086e-01 5.50791e-09 2.30823e-08 3 2.104665304688003e-01 2.104665227802443e-01 7.68856e-09 9.91319e-08 * ----------------------------------------------------------------------------------------------------- 30 As 1 -6.892210380562894e-01 -6.892210371815199e-01 8.74769e-10 2.51635e-09 2 -1.513247544196745e+00 -1.513247543119102e+00 1.07764e-09 1.52554e-08 3 7.005665594274990e-01 7.005665587517017e-01 6.75797e-10 1.03274e-08 ----------------------------------------------------------------------------------------------------- 31 As 1 -7.361366551058361e-01 -7.361366541054630e-01 1.00037e-09 2.08834e-09 2 -4.697496277416030e-02 -4.697496314052157e-02 3.66361e-10 5.26891e-09 3 -1.478333411108934e+00 -1.478333410916724e+00 1.92210e-10 4.45284e-08 * ----------------------------------------------------------------------------------------------------- 32 As 1 1.886255449850441e-01 1.886255466675207e-01 1.68248e-09 5.85010e-09 2 2.901752480667779e-01 2.901752476384513e-01 4.28327e-10 3.15589e-09 3 3.871100636296865e-01 3.871100655180598e-01 1.88837e-09 4.93237e-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 = 18, direction = 3: |F_model - F_numer| error = ----------------------- = 2.33437e-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 = Ga | a0 = 4.13107299805 | (Configuration in file "config-Ga.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ga 1 4.429601378167992e-01 4.429601378850256e-01 6.82264e-11 1.94309e-09 2 5.400766137534313e-01 5.400766137296816e-01 2.37497e-11 2.30019e-09 3 6.821109146783079e-01 6.821109148064767e-01 1.28169e-10 9.25308e-10 ----------------------------------------------------------------------------------------------------- 2 Ga 1 7.914139552794746e-01 7.914139552562977e-01 2.31769e-11 3.86902e-09 2 -2.035630424827269e-01 -2.035630428050995e-01 3.22373e-10 2.31921e-09 3 -5.140537661042166e-01 -5.140537666430081e-01 5.38791e-10 7.27788e-09 ----------------------------------------------------------------------------------------------------- 3 Ga 1 1.002488354448953e+00 1.002488354256289e+00 1.92664e-10 7.38500e-10 2 -5.210817719981553e-02 -5.210817705031866e-02 1.49497e-10 2.88213e-09 3 3.538418573518358e-01 3.538418580751288e-01 7.23293e-10 5.33003e-09 ----------------------------------------------------------------------------------------------------- 4 Ga 1 -2.711950286758152e-01 -2.711950291563874e-01 4.80572e-10 6.22891e-09 2 7.017498261615559e-01 7.017498263161344e-01 1.54578e-10 5.13104e-09 3 -5.057744038015619e-02 -5.057744062765519e-02 2.47499e-10 1.72052e-08 ----------------------------------------------------------------------------------------------------- 5 Ga 1 7.735215971664916e-01 7.735215967206043e-01 4.45887e-10 8.74195e-09 2 2.357686055620486e+00 2.357686055554681e+00 6.58047e-11 4.95306e-10 3 1.469694625647275e+00 1.469694625748103e+00 1.00829e-10 5.33983e-09 ----------------------------------------------------------------------------------------------------- 6 Ga 1 -1.896021940501837e-01 -1.896021950405194e-01 9.90336e-10 6.30196e-09 2 -1.084749094577810e+00 -1.084749093708974e+00 8.68837e-10 8.60495e-09 3 4.365973319659151e-02 4.365973550472394e-02 2.30813e-09 6.07858e-09 ----------------------------------------------------------------------------------------------------- 7 Ga 1 -1.179277128722072e+00 -1.179277128839423e+00 1.17351e-10 1.85601e-09 2 8.297634601025513e-01 8.297634597908495e-01 3.11702e-10 5.17397e-09 3 1.054769299651065e-01 1.054769299427694e-01 2.23370e-11 2.49017e-09 ----------------------------------------------------------------------------------------------------- 8 Ga 1 -2.062904464632560e+00 -2.062904463171535e+00 1.46102e-09 4.54549e-09 2 -1.595240141999352e+00 -1.595240142474327e+00 4.74975e-10 6.16256e-09 3 1.414963426719490e+00 1.414963424700716e+00 2.01877e-09 1.25355e-08 ----------------------------------------------------------------------------------------------------- 9 Ga 1 9.401806583019381e-01 9.401806584575204e-01 1.55582e-10 4.93232e-09 2 5.719164379040406e-01 5.719164377496957e-01 1.54345e-10 2.04709e-08 3 1.142548701598026e+00 1.142548701682766e+00 8.47400e-11 1.31860e-10 ----------------------------------------------------------------------------------------------------- 10 Ga 1 -2.723595728030949e+00 -2.723595727908958e+00 1.21990e-10 1.69790e-08 2 5.906291502587955e-01 5.906291501343593e-01 1.24436e-10 6.37165e-10 3 -4.650277185289876e-01 -4.650277184741509e-01 5.48367e-11 4.09960e-09 ----------------------------------------------------------------------------------------------------- 11 Ga 1 9.308944990436675e-01 9.308944994659433e-01 4.22276e-10 9.29981e-09 2 -1.728918397997294e+00 -1.728918399741502e+00 1.74421e-09 9.65431e-09 3 4.549990859667702e-01 4.549990873543812e-01 1.38761e-09 1.12253e-08 ----------------------------------------------------------------------------------------------------- 12 Ga 1 1.128323566318319e+00 1.128323566623482e+00 3.05163e-10 3.40992e-09 2 -5.475247983190861e-01 -5.475247987855475e-01 4.66461e-10 6.34346e-10 3 -7.922254295454804e-01 -7.922254297316034e-01 1.86123e-10 1.42122e-09 ----------------------------------------------------------------------------------------------------- 13 Ga 1 1.137442864204067e+00 1.137442864058696e+00 1.45371e-10 6.54530e-09 2 -2.074586663589792e+00 -2.074586662864457e+00 7.25335e-10 6.06469e-09 3 -2.268497155423188e+00 -2.268497156093424e+00 6.70236e-10 4.06299e-09 ----------------------------------------------------------------------------------------------------- 14 Ga 1 -4.004452064450702e-01 -4.004452066292370e-01 1.84167e-10 2.51736e-09 2 -9.461660380818901e-01 -9.461660380833135e-01 1.42331e-12 7.77661e-09 3 1.196828759344827e+00 1.196828759427453e+00 8.26261e-11 2.52192e-08 ----------------------------------------------------------------------------------------------------- 15 Ga 1 -2.849545054678252e-01 -2.849545047364131e-01 7.31412e-10 7.88080e-09 2 1.216925070624711e+00 1.216925067778948e+00 2.84576e-09 8.50038e-09 3 -9.490871970454877e-01 -9.490871962897734e-01 7.55714e-10 7.46878e-09 ----------------------------------------------------------------------------------------------------- 16 Ga 1 1.171154528919875e+00 1.171154527385502e+00 1.53437e-09 7.44669e-09 2 1.732659245975305e+00 1.732659246245134e+00 2.69828e-10 1.15948e-08 3 2.374307786114413e+00 2.374307785033444e+00 1.08097e-09 1.05826e-08 ----------------------------------------------------------------------------------------------------- 17 Ga 1 1.324079389781418e+00 1.324079389964521e+00 1.83104e-10 6.13806e-10 2 6.130370222454123e-01 6.130370220237064e-01 2.21706e-10 3.81342e-09 3 1.498194013442174e+00 1.498194013423941e+00 1.82336e-11 6.90842e-09 ----------------------------------------------------------------------------------------------------- 18 Ga 1 1.344401560747067e+00 1.344401563041984e+00 2.29492e-09 7.16529e-09 2 3.623427205540729e-02 3.623427219369471e-02 1.38287e-10 1.91138e-08 3 8.359050959736282e-01 8.359050970032420e-01 1.02961e-09 1.41757e-08 ----------------------------------------------------------------------------------------------------- 19 Ga 1 -1.077433036220996e+00 -1.077433036936321e+00 7.15325e-10 5.03200e-09 2 2.947493133127975e+00 2.947493132985000e+00 1.42974e-10 9.37113e-09 3 -2.224019515268189e+00 -2.224019514148290e+00 1.11990e-09 1.60519e-09 ----------------------------------------------------------------------------------------------------- 20 Ga 1 1.203046650672034e+00 1.203046650372952e+00 2.99083e-10 2.17200e-08 2 -2.003671946366830e+00 -2.003671944686288e+00 1.68054e-09 9.95083e-09 3 -1.057662495753531e+00 -1.057662493382891e+00 2.37064e-09 9.87012e-09 ----------------------------------------------------------------------------------------------------- 21 Ga 1 -8.543298453060876e-01 -8.543298446172821e-01 6.88805e-10 5.88651e-09 2 8.593828868503650e-01 8.593828871193540e-01 2.68989e-10 8.07751e-09 3 -6.410437642490463e-01 -6.410437638729534e-01 3.76093e-10 2.95829e-08 ----------------------------------------------------------------------------------------------------- 22 Ga 1 8.200791759614661e-01 8.200791756586510e-01 3.02815e-10 2.97648e-09 2 -1.251556339646738e+00 -1.251556339943486e+00 2.96748e-10 3.70797e-09 3 -1.062870939149973e+00 -1.062870937975707e+00 1.17427e-09 7.68187e-09 ----------------------------------------------------------------------------------------------------- 23 Ga 1 -1.564192148756527e-01 -1.564192148322463e-01 4.34063e-11 2.24881e-09 2 9.843202102263647e-01 9.843202100848640e-01 1.41501e-10 6.45562e-09 3 -5.094863043268852e-01 -5.094863040703550e-01 2.56530e-10 1.25961e-09 ----------------------------------------------------------------------------------------------------- 24 Ga 1 -2.146550636026827e+00 -2.146550635899386e+00 1.27441e-10 8.04247e-09 2 -1.002053844612124e+00 -1.002053844880861e+00 2.68737e-10 7.36064e-09 3 6.895192398652750e-01 6.895192401676036e-01 3.02329e-10 4.64797e-09 ----------------------------------------------------------------------------------------------------- 25 Ga 1 -1.713494971561940e+00 -1.713494971260674e+00 3.01266e-10 1.30763e-08 2 -3.148192533974377e-01 -3.148192540527706e-01 6.55333e-10 2.14514e-08 3 1.009927560446552e+00 1.009927556498681e+00 3.94787e-09 2.31124e-08 ----------------------------------------------------------------------------------------------------- 26 Ga 1 9.619557759148643e-01 9.619557759622844e-01 4.74202e-11 2.20958e-08 2 1.230346668846227e+00 1.230346669171057e+00 3.24831e-10 1.78232e-08 3 -4.944594217902529e-01 -4.944594240289234e-01 2.23867e-09 1.19769e-08 ----------------------------------------------------------------------------------------------------- 27 Ga 1 1.285698137839521e+00 1.285698136011649e+00 1.82787e-09 1.77187e-08 2 -4.600295923015403e-01 -4.600295922981577e-01 3.38263e-12 8.06332e-09 3 -7.125085768511235e-01 -7.125085742506265e-01 2.60050e-09 1.16342e-08 ----------------------------------------------------------------------------------------------------- 28 Ga 1 1.369758608495058e-01 1.369758605490557e-01 3.00450e-10 4.32997e-10 2 -8.343777238953832e-01 -8.343777238029094e-01 9.24738e-11 4.02585e-10 3 -2.076635515655618e-01 -2.076635514344463e-01 1.31116e-10 8.05154e-10 ----------------------------------------------------------------------------------------------------- 29 Ga 1 -2.413332331578419e+00 -2.413332329925513e+00 1.65291e-09 1.15331e-08 2 -3.179762702541216e-01 -3.179762697156370e-01 5.38485e-10 2.11118e-09 3 -1.440519473044167e+00 -1.440519480806859e+00 7.76269e-09 1.40588e-08 ----------------------------------------------------------------------------------------------------- 30 Ga 1 -6.506277017315023e-01 -6.506277005424069e-01 1.18910e-09 1.11644e-08 2 -7.282759250333285e-01 -7.282759270944502e-01 2.06112e-09 8.35963e-09 3 5.528425537932919e-01 5.528425524243338e-01 1.36896e-09 7.61240e-09 ----------------------------------------------------------------------------------------------------- 31 Ga 1 3.229707934775855e-01 3.229707923799479e-01 1.09764e-09 3.25751e-09 2 6.980757953335541e-01 6.980757959795848e-01 6.46031e-10 1.61962e-09 3 4.596263315548643e-01 4.596263314597147e-01 9.51496e-11 9.13632e-09 ----------------------------------------------------------------------------------------------------- 32 Ga 1 4.065744865828596e-01 4.065744860742757e-01 5.08584e-10 3.82265e-09 2 -7.646785993309232e-01 -7.646785993265367e-01 4.38649e-12 1.85603e-08 3 -8.947438666321950e-01 -8.947438664975615e-01 1.34633e-10 1.02948e-09 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 6, direction = 3: |F_model - F_numer| error = ----------------------- = 5.28664e-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 = As Ga | a0 = 3.93122037843 | (Configuration in file "config-AsGa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 As 1 1.572519511737001e+00 1.572519511742068e+00 5.06728e-12 1.75355e-08 2 1.187454918868750e+00 1.187454918690848e+00 1.77902e-10 5.12687e-10 3 1.189043728307617e+00 1.189043727417749e+00 8.89868e-10 3.79608e-09 ----------------------------------------------------------------------------------------------------- 2 Ga 1 -1.854479863134658e+00 -1.854479862251810e+00 8.82848e-10 5.12553e-09 2 -1.365206587512517e+00 -1.365206587504753e+00 7.76401e-12 6.61442e-09 3 -1.041763039884566e+00 -1.041763039440647e+00 4.43920e-10 1.27346e-08 ----------------------------------------------------------------------------------------------------- 3 Ga 1 -2.483420872230119e+00 -2.483420872166488e+00 6.36304e-11 3.84814e-09 2 -1.641509479457732e+00 -1.641509479188300e+00 2.69433e-10 5.75306e-08 * 3 -4.241504676488383e+00 -4.241504676554995e+00 6.66116e-11 2.03034e-09 ----------------------------------------------------------------------------------------------------- 4 As 1 -1.339144822948938e+00 -1.339144823184330e+00 2.35392e-10 1.58131e-08 2 -1.435225572287683e-01 -1.435225565797194e-01 6.49049e-10 6.06195e-09 3 -4.441393027409136e-01 -4.441393024106779e-01 3.30236e-10 4.05364e-09 ----------------------------------------------------------------------------------------------------- 5 As 1 -6.725616230544130e-01 -6.725616228528440e-01 2.01569e-10 3.85179e-09 2 -1.258189416602513e+00 -1.258189417195984e+00 5.93471e-10 6.09133e-09 3 -2.906725544954358e+00 -2.906725544834191e+00 1.20167e-10 1.00566e-09 ----------------------------------------------------------------------------------------------------- 6 As 1 3.208801146268480e-02 3.208801205294425e-02 5.90259e-10 1.76814e-09 2 1.828772673558289e+00 1.828772673266133e+00 2.92157e-10 4.81409e-09 3 -2.906973300571219e+00 -2.906973300617515e+00 4.62963e-11 5.81811e-09 ----------------------------------------------------------------------------------------------------- 7 Ga 1 1.580246083869561e+00 1.580246083885286e+00 1.57243e-11 2.70760e-09 2 -2.593232772676799e+00 -2.593232772886112e+00 2.09314e-10 1.15799e-09 3 4.084725718223819e+00 4.084725717455728e+00 7.68090e-10 2.83760e-08 ----------------------------------------------------------------------------------------------------- 8 Ga 1 -1.565536154175922e+00 -1.565536153491111e+00 6.84811e-10 3.37525e-09 2 2.257884449374781e+00 2.257884448406568e+00 9.68213e-10 1.61923e-08 3 2.412991754838381e+00 2.412991755645945e+00 8.07564e-10 3.97227e-08 * ----------------------------------------------------------------------------------------------------- 9 Ga 1 2.062594430922853e-02 2.062594401036779e-02 2.98861e-10 7.44092e-10 2 2.502430808424625e-01 2.502430807102122e-01 1.32250e-10 9.08737e-10 3 -5.421706495247165e-01 -5.421706495026494e-01 2.20671e-11 1.30530e-09 ----------------------------------------------------------------------------------------------------- 10 Ga 1 1.555447253335651e-01 1.555447250102514e-01 3.23314e-10 3.54529e-10 2 1.239151960655108e+00 1.239151960806288e+00 1.51181e-10 6.84295e-09 3 -2.228705093511404e+00 -2.228705093677144e+00 1.65739e-10 6.41938e-10 ----------------------------------------------------------------------------------------------------- 11 As 1 9.267574407068563e-02 9.267574372496444e-02 3.45721e-10 1.82434e-08 2 -2.245057118668233e+00 -2.245057120438976e+00 1.77074e-09 4.78468e-08 * 3 2.074360378217718e+00 2.074360378180688e+00 3.70308e-11 7.61184e-09 ----------------------------------------------------------------------------------------------------- 12 As 1 -8.777554905774444e-01 -8.777554894503439e-01 1.12710e-09 6.19062e-09 2 8.366502853049319e-02 8.366502842691806e-02 1.03575e-10 7.04718e-09 3 -5.810980594766182e-02 -5.810980587645078e-02 7.12110e-11 3.34594e-09 ----------------------------------------------------------------------------------------------------- 13 As 1 1.326185937251054e+00 1.326185934202647e+00 3.04841e-09 8.55979e-09 2 3.259169696230718e-01 3.259169700624856e-01 4.39414e-10 1.20310e-08 3 -1.685187313083231e+00 -1.685187312192864e+00 8.90366e-10 1.24498e-08 ----------------------------------------------------------------------------------------------------- 14 As 1 -7.968915282967086e-01 -7.968915268834289e-01 1.41328e-09 2.73243e-09 2 -1.324871346351244e+00 -1.324871347436167e+00 1.08492e-09 2.63650e-09 3 4.601524191308777e-01 4.601524192746458e-01 1.43768e-10 3.62857e-09 ----------------------------------------------------------------------------------------------------- 15 Ga 1 5.982473246644465e-01 5.982473243642998e-01 3.00147e-10 7.56393e-09 2 -9.070571596270633e-01 -9.070571599363437e-01 3.09280e-10 1.89536e-09 3 -1.452444242132164e+00 -1.452444242564660e+00 4.32496e-10 1.18136e-08 ----------------------------------------------------------------------------------------------------- 16 As 1 7.080883819411130e-01 7.080883809129135e-01 1.02820e-09 6.68681e-09 2 2.530843954298667e+00 2.530843954262644e+00 3.60236e-11 9.75928e-09 3 4.053832535818385e-01 4.053832531559460e-01 4.25892e-10 1.03502e-08 ----------------------------------------------------------------------------------------------------- 17 Ga 1 -5.086440106018705e-01 -5.086440106055153e-01 3.64486e-12 9.49993e-10 2 -1.495036692090390e-01 -1.495036695153361e-01 3.06297e-10 1.23010e-07 * 3 1.488787986198596e+00 1.488787986075425e+00 1.23171e-10 7.72077e-09 ----------------------------------------------------------------------------------------------------- 18 As 1 4.983765245216574e-01 4.983765380615658e-01 1.35399e-08 9.73364e-09 2 2.670582961160692e+00 2.670582961397327e+00 2.36635e-10 1.30761e-08 3 -1.088676137853044e-02 -1.088677430281693e-02 1.29243e-08 3.43487e-08 ----------------------------------------------------------------------------------------------------- 19 As 1 -2.392141590637189e-01 -2.392141594761708e-01 4.12452e-10 5.06328e-09 2 1.515902764434760e+00 1.515902766016833e+00 1.58207e-09 1.57979e-08 3 -6.860482717498927e-01 -6.860482720963614e-01 3.46469e-10 7.95136e-09 ----------------------------------------------------------------------------------------------------- 20 Ga 1 9.378826177437403e-01 9.378826172018532e-01 5.41887e-10 4.43719e-09 2 -1.620400245196566e+00 -1.620400245395325e+00 1.98758e-10 1.41816e-09 3 -1.006826471828967e+00 -1.006826472881681e+00 1.05271e-09 9.63210e-09 ----------------------------------------------------------------------------------------------------- 21 As 1 3.969471409466763e+00 3.969471409043254e+00 4.23508e-10 1.46873e-09 2 -1.194063881821268e+00 -1.194063878775848e+00 3.04542e-09 6.30008e-09 3 2.721035280796877e+00 2.721035283392719e+00 2.59584e-09 2.94541e-09 ----------------------------------------------------------------------------------------------------- 22 Ga 1 2.995247615986995e-01 2.995247660031648e-01 4.40447e-09 7.86204e-08 * 2 -3.352569146163589e-01 -3.352569121460614e-01 2.47030e-09 7.18786e-09 3 2.091423252521612e+00 2.091423252997353e+00 4.75741e-10 1.11001e-08 ----------------------------------------------------------------------------------------------------- 23 As 1 -1.178406938058164e+00 -1.178406938237644e+00 1.79480e-10 5.69753e-09 2 1.508618790433507e+00 1.508618785141048e+00 5.29246e-09 2.02743e-07 * 3 -1.314112070471573e+00 -1.314112070314193e+00 1.57379e-10 5.79913e-09 ----------------------------------------------------------------------------------------------------- 24 As 1 1.384405643402185e+00 1.384405638775907e+00 4.62628e-09 2.03322e-08 2 -9.109531268815193e-01 -9.109531254690865e-01 1.41243e-09 8.95860e-09 3 1.013075147662208e+00 1.013075149351556e+00 1.68935e-09 6.57242e-09 ----------------------------------------------------------------------------------------------------- 25 Ga 1 -2.126747986249477e+00 -2.126747985962185e+00 2.87292e-10 2.90964e-09 2 6.151278727506452e-01 6.151278719360161e-01 8.14629e-10 2.71687e-09 3 -1.742878233018512e+00 -1.742878234410315e+00 1.39180e-09 5.91621e-09 ----------------------------------------------------------------------------------------------------- 26 Ga 1 -1.178633611576288e+00 -1.178633613488760e+00 1.91247e-09 1.45265e-08 2 1.151103910062858e+00 1.151103910858581e+00 7.95723e-10 9.43345e-09 3 1.303756451672377e+00 1.303756453236413e+00 1.56404e-09 4.93920e-08 * ----------------------------------------------------------------------------------------------------- 27 As 1 1.337430988583011e+00 1.337430990567490e+00 1.98448e-09 8.36381e-09 2 1.623126989064593e+00 1.623126987615519e+00 1.44907e-09 9.47363e-08 * 3 2.398872667234734e+00 2.398872667736124e+00 5.01390e-10 4.12482e-09 ----------------------------------------------------------------------------------------------------- 28 As 1 1.231224571399823e+00 1.231224572482591e+00 1.08277e-09 8.53575e-09 2 -9.188147763080617e-01 -9.188147759189724e-01 3.89089e-10 1.10445e-08 3 -8.809062081695594e-01 -8.809062081588023e-01 1.07572e-11 2.96011e-09 ----------------------------------------------------------------------------------------------------- 29 Ga 1 -3.369290559989368e-02 -3.369290330619594e-02 2.29370e-09 2.11257e-09 2 -1.607516229250511e+00 -1.607516228758759e+00 4.91752e-10 5.52422e-09 3 1.250809969128964e+00 1.250809968539260e+00 5.89705e-10 5.24899e-09 ----------------------------------------------------------------------------------------------------- 30 Ga 1 -8.136048887165641e-02 -8.136048918382072e-02 3.12164e-10 2.74744e-09 2 6.907457710766739e-01 6.907457704267526e-01 6.49921e-10 1.32997e-08 3 1.620658271804229e+00 1.620658271817763e+00 1.35336e-11 4.06417e-09 ----------------------------------------------------------------------------------------------------- 31 Ga 1 -1.468567335475414e+00 -1.468567333874061e+00 1.60135e-09 1.10029e-08 2 -5.650520996318570e-01 -5.650521002746965e-01 6.42840e-10 8.44098e-09 3 -1.825560993668500e+00 -1.825560993077949e+00 5.90551e-10 1.17671e-08 ----------------------------------------------------------------------------------------------------- 32 Ga 1 6.605196085594726e-01 6.605196089815237e-01 4.22051e-10 1.71929e-08 2 -6.989347136952995e-01 -6.989347129279263e-01 7.67373e-10 1.05587e-08 3 4.598656998042951e-01 4.598657000158361e-01 2.11541e-10 2.98410e-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 = 18, direction = 3: |F_model - F_numer| error = ----------------------- = 1.18715e-06 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.18715e-06 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 1.18715e-06 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.