!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 4.224174499511719 | (Configuration in file "config-As.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 As 1 1.882989826253397e+00 1.882989826273635e+00 2.02374e-11 1.25086e-09 2 2.315138705377332e+00 2.315138705201312e+00 1.76020e-10 1.48117e-10 3 2.051560019929231e+00 2.051560021027479e+00 1.09825e-09 1.39350e-09 ----------------------------------------------------------------------------------------------------- 2 As 1 2.236934799175186e-01 2.236934696645163e-01 1.02530e-08 1.86598e-08 2 -1.994742402369481e+00 -1.994742400150273e+00 2.21921e-09 2.97654e-09 3 2.740560775526673e-01 2.740560788395860e-01 1.28692e-09 6.72261e-09 ----------------------------------------------------------------------------------------------------- 3 As 1 -4.076373189099223e-01 -4.076373207894315e-01 1.87951e-09 1.31913e-08 2 6.255518773897815e-01 6.255518771100966e-01 2.79685e-10 4.85157e-09 3 -2.752846428576021e-01 -2.752846424393566e-01 4.18246e-10 4.43688e-09 ----------------------------------------------------------------------------------------------------- 4 As 1 -2.338865093153369e-01 -2.338865098309664e-01 5.15630e-10 2.13683e-09 2 -1.048904457476148e+00 -1.048904456904145e+00 5.72003e-10 1.05601e-09 3 -1.109760068682470e+00 -1.109760069284988e+00 6.02518e-10 5.46162e-09 ----------------------------------------------------------------------------------------------------- 5 As 1 -3.585529333588920e-01 -3.585529331488890e-01 2.10003e-10 2.68799e-09 2 2.167373061580596e+00 2.167373061300463e+00 2.80133e-10 1.32953e-09 3 4.784981319277676e-01 4.784981319043612e-01 2.34064e-11 4.80652e-09 ----------------------------------------------------------------------------------------------------- 6 As 1 -1.702473478830942e+00 -1.702473477562408e+00 1.26853e-09 1.99274e-07 * 2 -6.606726815703149e-01 -6.606726811658938e-01 4.04421e-10 5.12372e-09 3 1.431207622605728e+00 1.431207630326703e+00 7.72097e-09 5.87181e-09 ----------------------------------------------------------------------------------------------------- 7 As 1 8.613407815549226e-02 8.613407944321619e-02 1.28772e-09 2.18173e-09 2 7.908414756931610e-01 7.908414751278732e-01 5.65288e-10 5.83243e-09 3 -1.144136248782922e-01 -1.144136258752711e-01 9.96979e-10 2.46213e-08 ----------------------------------------------------------------------------------------------------- 8 As 1 -5.503362983214544e-01 -5.503362979631774e-01 3.58277e-10 2.61294e-08 2 -9.307878204600786e-01 -9.307878196480296e-01 8.12049e-10 1.89065e-08 3 -2.312606918291712e-01 -2.312606812281299e-01 1.06010e-08 1.42463e-08 ----------------------------------------------------------------------------------------------------- 9 As 1 -4.207426912474477e-01 -4.207426826300582e-01 8.61739e-09 1.79477e-08 2 -6.719203515998893e-01 -6.719203510836534e-01 5.16236e-10 7.51212e-09 3 1.436893422559748e+00 1.436893422851087e+00 2.91339e-10 4.37600e-10 ----------------------------------------------------------------------------------------------------- 10 As 1 -1.623168714037090e+00 -1.623168714326342e+00 2.89252e-10 1.10824e-07 * 2 1.968462818058071e+00 1.968462817334091e+00 7.23981e-10 9.32429e-09 3 -7.518932364255463e-01 -7.518932360801643e-01 3.45382e-10 7.79353e-10 ----------------------------------------------------------------------------------------------------- 11 As 1 -1.115567853920396e+00 -1.115567851855648e+00 2.06475e-09 1.28271e-08 2 -1.669022588670191e+00 -1.669022587417448e+00 1.25274e-09 9.58020e-09 3 1.043180907273982e+00 1.043180907692474e+00 4.18491e-10 2.66204e-09 ----------------------------------------------------------------------------------------------------- 12 As 1 1.992249650818170e-01 1.992249649199935e-01 1.61824e-10 4.29852e-09 2 -1.276829974891470e+00 -1.276829974451447e+00 4.40023e-10 5.34383e-09 3 2.448116377060832e-01 2.448116373675503e-01 3.38533e-10 6.86044e-09 ----------------------------------------------------------------------------------------------------- 13 As 1 1.857342559587999e+00 1.857342561429325e+00 1.84133e-09 1.48694e-09 2 -1.379152245628361e+00 -1.379152248099935e+00 2.47157e-09 1.52290e-08 3 -2.186872933983345e+00 -2.186872934195912e+00 2.12567e-10 4.14181e-09 ----------------------------------------------------------------------------------------------------- 14 As 1 -5.622149496984261e-01 -5.622149491648784e-01 5.33548e-10 1.06708e-09 2 -4.883141373531237e-01 -4.883141375223817e-01 1.69258e-10 2.67663e-09 3 4.229018410621596e-01 4.229018416065288e-01 5.44369e-10 1.53758e-09 ----------------------------------------------------------------------------------------------------- 15 As 1 1.993301982397313e+00 1.993301981004295e+00 1.39302e-09 6.10251e-09 2 -2.634073188084937e-01 -2.634073215267397e-01 2.71825e-09 1.14384e-08 3 -2.803281043046867e-01 -2.803281044333495e-01 1.28663e-10 1.42335e-09 ----------------------------------------------------------------------------------------------------- 16 As 1 1.127655786547891e+00 1.127655785092786e+00 1.45511e-09 3.14554e-09 2 2.662272518226791e+00 2.662272518186620e+00 4.01710e-11 9.18709e-09 3 1.299895096657782e+00 1.299895095771771e+00 8.86011e-10 7.53620e-09 ----------------------------------------------------------------------------------------------------- 17 As 1 6.054401002692031e-01 6.054401000131862e-01 2.56017e-10 3.52741e-09 2 1.127205382776703e+00 1.127205382357757e+00 4.18946e-10 1.75547e-10 3 2.708555092077056e-01 2.708555086442698e-01 5.63436e-10 2.48844e-09 ----------------------------------------------------------------------------------------------------- 18 As 1 1.088946291480931e-01 1.088946290077490e-01 1.40344e-10 1.56294e-07 * 2 1.695340816471249e-01 1.695340802604374e-01 1.38669e-09 1.80456e-07 * 3 9.719552494618160e-02 9.719552588056760e-02 9.34386e-10 5.36517e-10 ----------------------------------------------------------------------------------------------------- 19 As 1 -1.213066285667893e-01 -1.213066282302257e-01 3.36564e-10 9.34023e-09 2 1.557556428776250e+00 1.557556429385364e+00 6.09114e-10 1.48153e-08 3 -2.374526633568916e-01 -2.374526632943111e-01 6.25805e-11 3.33507e-09 ----------------------------------------------------------------------------------------------------- 20 As 1 1.317126283336438e+00 1.317126283344525e+00 8.08620e-12 2.80483e-09 2 -1.103685068767693e+00 -1.103685070353217e+00 1.58552e-09 8.72129e-09 3 -1.684972847671833e+00 -1.684972848306205e+00 6.34372e-10 4.97094e-09 ----------------------------------------------------------------------------------------------------- 21 As 1 2.829198604491271e-01 2.829198656230487e-01 5.17392e-09 1.05163e-08 2 -1.031639583386272e-01 -1.031639530133906e-01 5.32524e-09 4.42396e-09 3 8.485523041830613e-01 8.485523027162154e-01 1.46685e-09 2.25153e-09 ----------------------------------------------------------------------------------------------------- 22 As 1 2.785912681551425e-01 2.785912678923759e-01 2.62767e-10 2.40940e-09 2 -5.508476573302821e-01 -5.508476556864237e-01 1.64386e-09 8.28275e-09 3 1.204080741343441e+00 1.204080743959307e+00 2.61587e-09 3.65360e-09 ----------------------------------------------------------------------------------------------------- 23 As 1 -2.523542074330052e+00 -2.523542074114756e+00 2.15297e-10 4.58125e-09 2 1.908837183375689e+00 1.908837183525354e+00 1.49665e-10 8.41980e-10 3 -1.950545097572109e+00 -1.950545097058492e+00 5.13617e-10 3.72296e-09 ----------------------------------------------------------------------------------------------------- 24 As 1 1.120012160569972e+00 1.120012158553786e+00 2.01619e-09 3.65138e-09 2 -8.681489683180519e-01 -8.681489690561243e-01 7.38072e-10 1.59505e-07 * 3 -9.220406371523608e-01 -9.220406359177857e-01 1.23458e-09 2.70471e-08 ----------------------------------------------------------------------------------------------------- 25 As 1 -1.971733097035003e-01 -1.971733083297948e-01 1.37371e-09 6.20063e-09 2 5.137818767546712e-01 5.137818757514607e-01 1.00321e-09 6.42161e-09 3 -1.225709498809326e+00 -1.225709502891317e+00 4.08199e-09 1.43700e-08 ----------------------------------------------------------------------------------------------------- 26 As 1 -7.036624615011075e-02 -7.036624443631140e-02 1.71380e-09 1.39958e-08 2 5.341091827164581e-01 5.341091843080525e-01 1.59159e-09 7.93376e-09 3 -1.196278171494412e+00 -1.196278172958598e+00 1.46419e-09 4.20346e-09 ----------------------------------------------------------------------------------------------------- 27 As 1 -5.613518461375618e-01 -5.613518493052834e-01 3.16772e-09 5.39999e-09 2 -6.057115177796006e-01 -6.057115206077311e-01 2.82813e-09 5.09188e-09 3 1.379636366718519e+00 1.379636365719647e+00 9.98872e-10 1.28227e-08 ----------------------------------------------------------------------------------------------------- 28 As 1 7.787024750967536e-01 7.787024750935431e-01 3.21054e-12 1.39327e-09 2 -7.722168984562978e-01 -7.722168984505773e-01 5.72054e-12 2.35590e-09 3 -1.363227270731086e-01 -1.363227263398488e-01 7.33260e-10 1.40842e-09 ----------------------------------------------------------------------------------------------------- 29 As 1 -1.769764542611890e-01 -1.769764521614385e-01 2.09975e-09 4.34676e-09 2 -6.830892856504950e-01 -6.830892968840470e-01 1.12336e-08 2.37300e-08 3 2.104665304687966e-01 2.104665204624693e-01 1.00063e-08 5.24305e-09 ----------------------------------------------------------------------------------------------------- 30 As 1 -6.892210380562490e-01 -6.892210381114585e-01 5.52095e-11 6.28346e-09 2 -1.513247544196656e+00 -1.513247543761481e+00 4.35175e-10 1.70648e-08 3 7.005665594274396e-01 7.005665581851267e-01 1.24231e-09 3.58964e-09 ----------------------------------------------------------------------------------------------------- 31 As 1 -7.361366551057675e-01 -7.361366528370287e-01 2.26874e-09 8.37610e-09 2 -4.697496277423079e-02 -4.697496387649613e-02 1.10227e-09 5.85281e-09 3 -1.478333411108848e+00 -1.478333413348546e+00 2.23970e-09 5.80083e-09 ----------------------------------------------------------------------------------------------------- 32 As 1 1.886255449849651e-01 1.886255452141623e-01 2.29197e-10 1.58904e-08 2 2.901752480668559e-01 2.901752485254031e-01 4.58547e-10 4.01340e-09 3 3.871100636297055e-01 3.871100661631661e-01 2.53346e-09 1.02838e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 5.16192e-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 = 4.131072998046875 | (Configuration in file "config-Ga.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ga 1 4.429601378167929e-01 4.429601377272249e-01 8.95681e-11 7.72860e-11 2 5.400766137534471e-01 5.400766137363903e-01 1.70568e-11 4.45437e-10 3 6.821109146783167e-01 6.821109149423285e-01 2.64012e-10 5.27170e-10 ----------------------------------------------------------------------------------------------------- 2 Ga 1 7.914139552794898e-01 7.914139556156270e-01 3.36137e-10 3.75129e-09 2 -2.035630424826723e-01 -2.035630437585987e-01 1.27593e-09 3.95489e-09 3 -5.140537661042174e-01 -5.140537659829055e-01 1.21312e-10 4.78076e-09 ----------------------------------------------------------------------------------------------------- 3 Ga 1 1.002488354448911e+00 1.002488355534018e+00 1.08511e-09 3.22593e-09 2 -5.210817719982348e-02 -5.210817739632753e-02 1.96504e-10 1.63970e-08 3 3.538418573518820e-01 3.538418570991517e-01 2.52730e-10 1.61420e-09 ----------------------------------------------------------------------------------------------------- 4 Ga 1 -2.711950286757960e-01 -2.711950296887952e-01 1.01300e-09 2.61959e-09 2 7.017498261615244e-01 7.017498263594841e-01 1.97960e-10 3.43149e-08 * 3 -5.057744038015718e-02 -5.057744093590209e-02 5.55745e-10 9.79646e-09 ----------------------------------------------------------------------------------------------------- 5 Ga 1 7.735215971665615e-01 7.735215973934781e-01 2.26917e-10 2.80251e-09 2 2.357686055620483e+00 2.357686054839166e+00 7.81317e-10 7.03346e-10 3 1.469694625647262e+00 1.469694625495312e+00 1.51950e-10 3.30524e-09 ----------------------------------------------------------------------------------------------------- 6 Ga 1 -1.896021940502355e-01 -1.896021944952078e-01 4.44972e-10 4.94910e-09 2 -1.084749094577826e+00 -1.084749094563467e+00 1.43590e-11 6.31260e-09 3 4.365973319662751e-02 4.365973357447266e-02 3.77845e-10 6.18136e-09 ----------------------------------------------------------------------------------------------------- 7 Ga 1 -1.179277128722068e+00 -1.179277128938177e+00 2.16109e-10 1.84208e-09 2 8.297634601025469e-01 8.297634612227912e-01 1.12024e-09 4.71342e-09 3 1.054769299650762e-01 1.054769305517396e-01 5.86663e-10 3.29222e-09 ----------------------------------------------------------------------------------------------------- 8 Ga 1 -2.062904464632507e+00 -2.062904464860892e+00 2.28384e-10 4.39519e-09 2 -1.595240141999391e+00 -1.595240139271338e+00 2.72805e-09 8.94234e-09 3 1.414963426719383e+00 1.414963425316592e+00 1.40279e-09 9.80943e-10 ----------------------------------------------------------------------------------------------------- 9 Ga 1 9.401806583019451e-01 9.401806581150000e-01 1.86945e-10 3.05976e-09 2 5.719164379040651e-01 5.719164375559243e-01 3.48141e-10 5.23268e-09 3 1.142548701598026e+00 1.142548701648961e+00 5.09346e-11 1.44967e-09 ----------------------------------------------------------------------------------------------------- 10 Ga 1 -2.723595728030962e+00 -2.723595728017319e+00 1.36433e-11 3.62558e-09 2 5.906291502587606e-01 5.906291498774259e-01 3.81335e-10 3.25824e-09 3 -4.650277185289880e-01 -4.650277195785971e-01 1.04961e-09 8.79337e-10 ----------------------------------------------------------------------------------------------------- 11 Ga 1 9.308944990436624e-01 9.308945003516272e-01 1.30796e-09 4.94058e-09 2 -1.728918397997308e+00 -1.728918398297280e+00 2.99972e-10 7.12977e-09 3 4.549990859667614e-01 4.549990865065626e-01 5.39801e-10 1.26808e-08 ----------------------------------------------------------------------------------------------------- 12 Ga 1 1.128323566318342e+00 1.128323567133610e+00 8.15268e-10 9.13076e-10 2 -5.475247983190979e-01 -5.475247983718190e-01 5.27210e-11 1.00325e-09 3 -7.922254295454456e-01 -7.922254295259628e-01 1.94829e-11 4.23823e-10 ----------------------------------------------------------------------------------------------------- 13 Ga 1 1.137442864203983e+00 1.137442864275357e+00 7.13734e-11 2.57547e-09 2 -2.074586663589823e+00 -2.074586663600537e+00 1.07137e-11 6.46788e-09 3 -2.268497155423224e+00 -2.268497154182241e+00 1.24098e-09 2.85452e-09 ----------------------------------------------------------------------------------------------------- 14 Ga 1 -4.004452064450647e-01 -4.004452072870535e-01 8.41989e-10 5.20046e-10 2 -9.461660380818783e-01 -9.461660370520307e-01 1.02985e-09 9.74597e-09 3 1.196828759344811e+00 1.196828758961587e+00 3.83224e-10 1.26795e-08 ----------------------------------------------------------------------------------------------------- 15 Ga 1 -2.849545054677226e-01 -2.849544959352102e-01 9.53251e-09 5.32407e-09 2 1.216925070624682e+00 1.216925072219530e+00 1.59485e-09 1.88307e-08 3 -9.490871970454591e-01 -9.490871963951040e-01 6.50355e-10 3.11591e-09 ----------------------------------------------------------------------------------------------------- 16 Ga 1 1.171154528919853e+00 1.171154528961969e+00 4.21165e-11 6.07909e-09 2 1.732659245975335e+00 1.732659246986555e+00 1.01122e-09 5.46956e-10 3 2.374307786114406e+00 2.374307784978007e+00 1.13640e-09 1.62448e-08 ----------------------------------------------------------------------------------------------------- 17 Ga 1 1.324079389781426e+00 1.324079389508160e+00 2.73266e-10 1.09820e-09 2 6.130370222454478e-01 6.130370220758763e-01 1.69571e-10 1.09974e-09 3 1.498194013442161e+00 1.498194013162540e+00 2.79621e-10 2.55005e-09 ----------------------------------------------------------------------------------------------------- 18 Ga 1 1.344401560747033e+00 1.344401557963997e+00 2.78304e-09 2.30797e-09 2 3.623427205545173e-02 3.623427215871055e-02 1.03259e-10 5.42618e-09 3 8.359050959736297e-01 8.359050977232555e-01 1.74963e-09 1.34676e-08 ----------------------------------------------------------------------------------------------------- 19 Ga 1 -1.077433036220911e+00 -1.077433037451798e+00 1.23089e-09 1.67895e-09 2 2.947493133127970e+00 2.947493133131152e+00 3.18190e-12 3.34334e-09 3 -2.224019515268223e+00 -2.224019515317067e+00 4.88440e-11 4.28016e-09 ----------------------------------------------------------------------------------------------------- 20 Ga 1 1.203046650672018e+00 1.203046654669800e+00 3.99778e-09 1.40908e-08 2 -2.003671946366865e+00 -2.003671947382711e+00 1.01585e-09 1.01174e-08 3 -1.057662495753540e+00 -1.057662498199664e+00 2.44612e-09 2.35653e-08 ----------------------------------------------------------------------------------------------------- 21 Ga 1 -8.543298453061446e-01 -8.543298440551466e-01 1.25100e-09 3.82988e-09 2 8.593828868503992e-01 8.593828875675252e-01 7.17126e-10 3.41472e-08 * 3 -6.410437642489176e-01 -6.410437647094255e-01 4.60508e-10 1.06642e-08 ----------------------------------------------------------------------------------------------------- 22 Ga 1 8.200791759614933e-01 8.200791759780097e-01 1.65165e-11 1.22591e-09 2 -1.251556339646734e+00 -1.251556338412209e+00 1.23453e-09 8.63166e-09 3 -1.062870939150014e+00 -1.062870938780062e+00 3.69952e-10 7.94399e-09 ----------------------------------------------------------------------------------------------------- 23 Ga 1 -1.564192148756833e-01 -1.564192148980254e-01 2.23422e-11 2.95334e-09 2 9.843202102263624e-01 9.843202108643134e-01 6.37951e-10 1.38463e-09 3 -5.094863043269092e-01 -5.094863040638977e-01 2.63012e-10 3.03438e-09 ----------------------------------------------------------------------------------------------------- 24 Ga 1 -2.146550636026870e+00 -2.146550634160606e+00 1.86626e-09 2.02653e-08 2 -1.002053844612133e+00 -1.002053844341712e+00 2.70421e-10 4.63440e-08 * 3 6.895192398652590e-01 6.895192406953459e-01 8.30087e-10 1.50817e-08 ----------------------------------------------------------------------------------------------------- 25 Ga 1 -1.713494971561917e+00 -1.713494974215077e+00 2.65316e-09 9.80531e-09 2 -3.148192533974197e-01 -3.148192511867545e-01 2.21067e-09 5.43176e-09 3 1.009927560446517e+00 1.009927561435976e+00 9.89459e-10 8.23520e-09 ----------------------------------------------------------------------------------------------------- 26 Ga 1 9.619557759148197e-01 9.619557765090226e-01 5.94203e-10 1.22729e-08 2 1.230346668846229e+00 1.230346669497196e+00 6.50967e-10 1.64660e-08 3 -4.944594217902697e-01 -4.944594219281906e-01 1.37921e-10 5.62070e-09 ----------------------------------------------------------------------------------------------------- 27 Ga 1 1.285698137839524e+00 1.285698135506188e+00 2.33334e-09 1.39135e-08 2 -4.600295923015466e-01 -4.600295904822921e-01 1.81925e-09 2.41647e-08 3 -7.125085768510674e-01 -7.125085766131042e-01 2.37963e-10 9.62847e-09 ----------------------------------------------------------------------------------------------------- 28 Ga 1 1.369758608495350e-01 1.369758607894062e-01 6.01288e-11 2.73093e-09 2 -8.343777238953967e-01 -8.343777237721477e-01 1.23249e-10 1.47649e-08 3 -2.076635515655876e-01 -2.076635516728360e-01 1.07248e-10 5.13892e-09 ----------------------------------------------------------------------------------------------------- 29 Ga 1 -2.413332331578401e+00 -2.413332325208212e+00 6.37019e-09 7.05018e-09 2 -3.179762702540929e-01 -3.179762704003224e-01 1.46230e-10 5.84569e-09 3 -1.440519473044056e+00 -1.440519466537240e+00 6.50682e-09 1.51704e-07 * ----------------------------------------------------------------------------------------------------- 30 Ga 1 -6.506277017315572e-01 -6.506277025569933e-01 8.25436e-10 8.89804e-09 2 -7.282759250333329e-01 -7.282759267143395e-01 1.68101e-09 7.60593e-09 3 5.528425537933722e-01 5.528425542752067e-01 4.81834e-10 3.29350e-09 ----------------------------------------------------------------------------------------------------- 31 Ga 1 3.229707934775590e-01 3.229707928820010e-01 5.95558e-10 5.93082e-09 2 6.980757953335703e-01 6.980757952600913e-01 7.34790e-11 3.06937e-09 3 4.596263315548431e-01 4.596263320993316e-01 5.44488e-10 4.16250e-09 ----------------------------------------------------------------------------------------------------- 32 Ga 1 4.065744865828942e-01 4.065744878882991e-01 1.30540e-09 3.00772e-09 2 -7.646785993309413e-01 -7.646785992927595e-01 3.81818e-11 4.23009e-09 3 -8.947438666322665e-01 -8.947438660094166e-01 6.22850e-10 2.11246e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 3.34528e-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 = 4.094956220423773 | (Configuration in file "config-AsGa.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ga 1 8.240162103292800e-01 8.240162101277545e-01 2.01525e-10 7.33765e-10 2 1.198086374127569e+00 1.198086374300381e+00 1.72812e-10 1.15613e-09 3 5.720443922850966e-01 5.720443922588588e-01 2.62378e-11 7.14053e-10 ----------------------------------------------------------------------------------------------------- 2 As 1 -5.012526908695250e-01 -5.012526912120219e-01 3.42497e-10 3.99528e-08 * 2 1.331684170891894e+00 1.331684169886963e+00 1.00493e-09 5.73613e-09 3 -3.831000453920443e-01 -3.831000454387267e-01 4.66824e-11 5.40279e-10 ----------------------------------------------------------------------------------------------------- 3 As 1 -1.014885568315664e+00 -1.014885567817707e+00 4.97957e-10 6.97875e-09 2 -7.698907484556542e-01 -7.698907481963492e-01 2.59305e-10 4.18077e-09 3 8.242863354936079e-01 8.242863373038617e-01 1.81025e-09 4.37630e-09 ----------------------------------------------------------------------------------------------------- 4 Ga 1 -2.330299359421708e-01 -2.330299365009477e-01 5.58777e-10 2.61322e-09 2 -2.015603734266731e+00 -2.015603732282302e+00 1.98443e-09 4.20331e-09 3 3.382237426217576e-01 3.382237425711049e-01 5.06526e-11 4.38499e-09 ----------------------------------------------------------------------------------------------------- 5 As 1 1.576655313643892e+00 1.576655314321189e+00 6.77297e-10 1.36249e-09 2 -9.096960167031525e-01 -9.096960146214064e-01 2.08175e-09 4.89981e-09 3 -6.298681200904552e-01 -6.298681208276959e-01 7.37241e-10 1.54284e-09 ----------------------------------------------------------------------------------------------------- 6 Ga 1 -8.427795245240886e-01 -8.427795217938352e-01 2.73025e-09 6.10613e-10 2 3.619416988154751e-01 3.619416982003409e-01 6.15134e-10 2.42217e-09 3 1.428072473803356e+00 1.428072469339505e+00 4.46385e-09 6.64589e-09 ----------------------------------------------------------------------------------------------------- 7 As 1 -2.067305597309111e+00 -2.067305597885637e+00 5.76526e-10 4.12276e-09 2 9.588687451645416e-01 9.588687454817941e-01 3.17253e-10 2.65946e-09 3 6.981163608484224e-01 6.981163595215687e-01 1.32685e-09 8.85709e-09 ----------------------------------------------------------------------------------------------------- 8 Ga 1 7.014727821373200e-01 7.014727821608108e-01 2.34908e-11 9.42575e-09 2 3.073694841891171e+00 3.073694841675068e+00 2.16102e-10 2.05458e-08 3 1.322161895529951e+00 1.322161893746847e+00 1.78310e-09 8.77855e-09 ----------------------------------------------------------------------------------------------------- 9 As 1 1.827333827170070e+00 1.827333827195517e+00 2.54463e-11 3.05577e-09 2 1.297278855768478e-02 1.297278841423822e-02 1.43447e-10 2.20578e-09 3 1.175005286538567e+00 1.175005287141432e+00 6.02865e-10 1.97017e-09 ----------------------------------------------------------------------------------------------------- 10 Ga 1 -1.518598117300282e+00 -1.518598117404897e+00 1.04615e-10 1.73542e-08 2 2.397481541629452e-02 2.397481654846239e-02 1.13217e-09 2.33502e-09 3 -6.516760676875600e-01 -6.516760657831081e-01 1.90445e-09 7.66938e-09 ----------------------------------------------------------------------------------------------------- 11 As 1 1.415311282718529e+00 1.415311283874518e+00 1.15599e-09 2.88916e-09 2 -2.268045922938226e+00 -2.268045926580908e+00 3.64268e-09 4.92536e-09 3 -3.165328938596220e-01 -3.165328957310571e-01 1.87144e-09 6.54213e-09 ----------------------------------------------------------------------------------------------------- 12 Ga 1 -9.104654433755811e-01 -9.104654433307711e-01 4.48100e-11 5.94999e-10 2 1.664318159652723e+00 1.664318159524369e+00 1.28354e-10 3.59529e-09 3 -1.539192157907022e+00 -1.539192159542491e+00 1.63547e-09 3.42229e-09 ----------------------------------------------------------------------------------------------------- 13 Ga 1 8.073704976665246e-01 8.073704973535010e-01 3.13024e-10 1.08333e-09 2 -1.931014486552072e+00 -1.931014487034838e+00 4.82767e-10 2.19653e-08 3 -8.340348107489973e-01 -8.340348124129815e-01 1.66398e-09 1.41190e-08 ----------------------------------------------------------------------------------------------------- 14 As 1 -1.320801626368021e+00 -1.320801626460653e+00 9.26319e-11 3.72008e-10 2 -1.455946267873149e+00 -1.455946267770809e+00 1.02339e-10 2.60325e-08 3 1.482025844794671e+00 1.482025844925631e+00 1.30960e-10 1.99202e-10 ----------------------------------------------------------------------------------------------------- 15 As 1 4.578466489799811e-01 4.578466449654334e-01 4.01455e-09 1.58220e-08 2 -4.935831464328643e-01 -4.935831504832144e-01 4.05035e-09 1.23348e-08 3 -1.198623242377117e+00 -1.198623236376114e+00 6.00100e-09 9.42655e-09 ----------------------------------------------------------------------------------------------------- 16 As 1 9.158570970977453e-01 9.158570969927690e-01 1.04976e-10 1.45768e-08 2 2.094510944572894e+00 2.094510934795752e+00 9.77714e-09 1.69604e-08 3 5.777324265262007e-01 5.777324264836643e-01 4.25364e-11 9.80336e-09 ----------------------------------------------------------------------------------------------------- 17 Ga 1 5.982929432342718e-01 5.982929434223149e-01 1.88043e-10 2.12586e-09 2 7.516044040474383e-01 7.516044032921251e-01 7.55313e-10 1.74551e-09 3 -1.334617783941267e+00 -1.334617783708840e+00 2.32427e-10 3.28450e-09 ----------------------------------------------------------------------------------------------------- 18 Ga 1 -3.376095013997328e-02 -3.376095194476395e-02 1.80479e-09 1.07486e-08 2 2.535884746380197e+00 2.535884746333758e+00 4.64397e-11 1.81780e-09 3 -1.814139920289767e+00 -1.814139919359556e+00 9.30212e-10 5.28254e-09 ----------------------------------------------------------------------------------------------------- 19 Ga 1 8.840303599847764e-02 8.840303351818490e-02 2.48029e-09 1.21707e-08 2 -1.279270924672762e+00 -1.279270927913490e+00 3.24073e-09 3.12348e-09 3 1.291043527729300e+00 1.291043527903175e+00 1.73875e-10 3.46380e-09 ----------------------------------------------------------------------------------------------------- 20 Ga 1 -6.705596637240193e-01 -6.705596641988000e-01 4.74781e-10 1.29497e-08 2 -1.732309946418209e-01 -1.732309945111740e-01 1.30647e-10 2.31894e-09 3 1.744566424255409e-01 1.744566420043709e-01 4.21170e-10 2.72064e-09 ----------------------------------------------------------------------------------------------------- 21 As 1 2.178793043418969e+00 2.178793043486859e+00 6.78901e-11 2.62014e-09 2 -4.976606221122373e-01 -4.976606224509915e-01 3.38754e-10 5.07091e-09 3 2.786323886221966e-01 2.786323893873389e-01 7.65142e-10 6.40786e-10 ----------------------------------------------------------------------------------------------------- 22 Ga 1 -5.652959406078872e-01 -5.652959403343101e-01 2.73577e-10 3.99838e-10 2 -6.261253283139525e-01 -6.261253282037372e-01 1.10215e-10 1.19691e-09 3 -8.246093390640936e-01 -8.246093395811190e-01 5.17025e-10 1.84266e-09 ----------------------------------------------------------------------------------------------------- 23 Ga 1 -1.532390645079555e+00 -1.532390645356701e+00 2.77147e-10 4.32642e-09 2 8.025589141537712e-01 8.025589131572579e-01 9.96513e-10 3.32073e-09 3 -1.405673278618486e+00 -1.405673278508712e+00 1.09775e-10 1.74980e-09 ----------------------------------------------------------------------------------------------------- 24 Ga 1 -6.525608978600057e-01 -6.525608954006417e-01 2.45936e-09 1.71905e-08 2 -1.353477247283543e+00 -1.353477249729655e+00 2.44611e-09 5.14292e-09 3 2.554323860675394e-01 2.554323860908398e-01 2.33004e-11 3.15889e-08 * ----------------------------------------------------------------------------------------------------- 25 As 1 -1.960548339506156e+00 -1.960548342197983e+00 2.69183e-09 5.05094e-09 2 -8.570043983473234e-01 -8.570043979700687e-01 3.77255e-10 1.94785e-09 3 1.086515039573141e+00 1.086515039843410e+00 2.70269e-10 6.91065e-09 ----------------------------------------------------------------------------------------------------- 26 As 1 1.497158708554236e+00 1.497158704713368e+00 3.84087e-09 1.00194e-08 2 8.342225680874544e-01 8.342225656487120e-01 2.43874e-09 5.45063e-09 3 1.052157266942084e+00 1.052157267652053e+00 7.09969e-10 1.61965e-08 ----------------------------------------------------------------------------------------------------- 27 As 1 9.814895397716690e-01 9.814895396723942e-01 9.92748e-11 6.84034e-09 2 -1.298282716827406e-01 -1.298282743494594e-01 2.66672e-09 4.93119e-08 * 3 2.768149717698535e-01 2.768149676070085e-01 4.16285e-09 5.97914e-09 ----------------------------------------------------------------------------------------------------- 28 Ga 1 3.233465915738590e-01 3.233465916759523e-01 1.02093e-10 1.59777e-09 2 -2.370814617430879e-01 -2.370814617357449e-01 7.34302e-12 3.84869e-10 3 -3.656475716467736e-01 -3.656475716826230e-01 3.58494e-11 2.85230e-09 ----------------------------------------------------------------------------------------------------- 29 As 1 -1.541136594553525e-01 -1.541136595351543e-01 7.98018e-11 1.89147e-08 2 -4.633470474721911e-01 -4.633470484416203e-01 9.69429e-10 1.04096e-08 3 2.653332701169859e-01 2.653332658089259e-01 4.30806e-09 2.85176e-09 ----------------------------------------------------------------------------------------------------- 30 As 1 -8.587861671744563e-01 -8.587861677002668e-01 5.25811e-10 8.31875e-09 2 -6.866770111601275e-01 -6.866770106639134e-01 4.96214e-10 6.92942e-09 3 8.927466767765647e-01 8.927466780056312e-01 1.22907e-09 9.08183e-09 ----------------------------------------------------------------------------------------------------- 31 As 1 -3.665190618220423e-01 -3.665190617399522e-01 8.20901e-11 1.50298e-08 2 1.895258679749564e+00 1.895258679499030e+00 2.50534e-10 1.12176e-09 3 -1.291413484710865e+00 -1.291413483623206e+00 1.08766e-09 3.78393e-09 ----------------------------------------------------------------------------------------------------- 32 Ga 1 1.010306307079067e+00 1.010306307256180e+00 1.77113e-10 2.93300e-09 2 -1.392098220857045e+00 -1.392098220231056e+00 6.25989e-10 3.41470e-09 3 -1.401672212130751e+00 -1.401672211864485e+00 2.66266e-10 2.37209e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 5.34579e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.34579e-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 5.34579e-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.