!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 Supported species : Mo S 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 = Mo | a0 = 3.1469268798828125 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 -6.400258948924737e+00 -6.400258948925766e+00 1.02851e-12 1.11999e-11 2 -5.966817136305748e+00 -5.966817136303234e+00 2.51354e-12 3.45608e-11 3 -9.898883144403211e+00 -9.898883144401319e+00 1.89182e-12 2.35012e-11 ----------------------------------------------------------------------------------------------------- 2 Mo 1 -6.792836129966938e+00 -6.792836129967602e+00 6.64357e-13 6.11333e-12 2 2.150525008119198e+01 2.150525008118556e+01 6.42331e-12 9.00542e-11 3 -7.300601973073789e+00 -7.300601973073230e+00 5.58664e-13 4.39471e-12 ----------------------------------------------------------------------------------------------------- 3 Mo 1 2.403364587851263e+00 2.403364587849364e+00 1.89848e-12 9.74909e-12 2 -7.352425603349483e+00 -7.352425603352045e+00 2.56151e-12 1.22293e-11 3 1.462694777437272e+01 1.462694777436638e+01 6.33982e-12 2.58762e-11 ----------------------------------------------------------------------------------------------------- 4 Mo 1 -6.170032883832431e+00 -6.170032883829965e+00 2.46647e-12 1.27356e-11 2 6.279588007228197e+00 6.279588007229045e+00 8.48210e-13 8.99636e-12 3 8.278713141504443e+00 8.278713141505987e+00 1.54365e-12 4.19753e-12 ----------------------------------------------------------------------------------------------------- 5 Mo 1 1.560847513836251e+01 1.560847513836875e+01 6.23324e-12 1.05338e-11 2 -1.636397467683415e+01 -1.636397467683877e+01 4.61853e-12 1.29070e-11 3 -6.693302939085152e+00 -6.693302939086068e+00 9.15712e-13 1.34284e-11 ----------------------------------------------------------------------------------------------------- 6 Mo 1 2.158716555573935e+00 2.158716555574490e+00 5.54667e-13 1.04619e-11 2 4.004318591998178e+00 4.004318591999698e+00 1.51967e-12 3.95506e-12 3 -4.407801534142069e+00 -4.407801534142339e+00 2.70006e-13 1.18128e-12 ----------------------------------------------------------------------------------------------------- 7 Mo 1 8.145521608207737e+00 8.145521608208698e+00 9.61009e-13 5.89377e-11 2 -2.282974517749702e+01 -2.282974517748216e+01 1.48646e-11 5.29887e-11 3 -2.330549792494757e+01 -2.330549792494652e+01 1.04805e-12 5.12017e-11 ----------------------------------------------------------------------------------------------------- 8 Mo 1 -1.739406416098155e+01 -1.739406416098178e+01 2.30926e-13 4.34852e-12 2 -3.266194166836353e+00 -3.266194166837370e+00 1.01696e-12 2.95812e-11 3 4.265243692000719e+00 4.265243691999037e+00 1.68221e-12 3.86526e-11 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -5.203958913065926e+00 -5.203958913065974e+00 4.79616e-14 2.14255e-11 2 -7.190961218240512e+00 -7.190961218246692e+00 6.17995e-12 1.53729e-10 * 3 -1.454705905771252e+01 -1.454705905772236e+01 9.83391e-12 2.04636e-11 ----------------------------------------------------------------------------------------------------- 10 Mo 1 -1.087689136943466e+01 -1.087689136943558e+01 9.13047e-13 3.45786e-11 2 1.218873934460027e+01 1.218873934460381e+01 3.53140e-12 1.02123e-11 3 -1.767447106639508e+01 -1.767447106638974e+01 5.34328e-12 9.39337e-12 ----------------------------------------------------------------------------------------------------- 11 Mo 1 1.502624734108507e+01 1.502624734109436e+01 9.29212e-12 2.51390e-11 2 -1.117221491526700e+01 -1.117221491526597e+01 1.02851e-12 2.91358e-11 3 6.945878685023149e+00 6.945878685018225e+00 4.92406e-12 3.00204e-12 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -7.016855068699561e+00 -7.016855068700471e+00 9.09495e-13 4.24194e-11 2 1.240999898551713e+01 1.240999898552012e+01 2.99138e-12 1.24604e-10 3 5.417981997574671e+00 5.417981997575385e+00 7.14095e-13 4.32170e-11 ----------------------------------------------------------------------------------------------------- 13 Mo 1 -1.063031834512787e+01 -1.063031834512453e+01 3.33777e-12 3.37685e-11 2 -1.808436142927757e+01 -1.808436142927487e+01 2.70717e-12 1.22640e-11 3 -2.854159123785184e+01 -2.854159123785117e+01 6.67910e-13 5.73550e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 6.039418191227877e+00 6.039418191223930e+00 3.94618e-12 5.11617e-11 2 7.689574098389025e+00 7.689574098392931e+00 3.90532e-12 1.26539e-11 3 -5.452351026074223e+00 -5.452351026069759e+00 4.46398e-12 9.60512e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 2.709018973955349e+01 2.709018973956297e+01 9.47864e-12 4.95426e-11 2 -1.298995402491121e+01 -1.298995402490531e+01 5.90461e-12 1.94831e-11 3 6.635766420025458e+00 6.635766420029497e+00 4.03855e-12 2.58058e-10 * ----------------------------------------------------------------------------------------------------- 16 Mo 1 8.143119913352401e-01 8.143119913348695e-01 3.70592e-13 2.54248e-11 2 1.915017698314685e+01 1.915017698314376e+01 3.08731e-12 1.83107e-11 3 1.995197095374747e+01 1.995197095373327e+01 1.41966e-11 2.43396e-11 ----------------------------------------------------------------------------------------------------- 17 Mo 1 -8.994573022743593e+00 -8.994573022749002e+00 5.40901e-12 4.96563e-11 2 -5.701680450260731e+00 -5.701680450261060e+00 3.28626e-13 3.10774e-11 3 -8.274453089671598e+00 -8.274453089673527e+00 1.92912e-12 3.01821e-11 ----------------------------------------------------------------------------------------------------- 18 Mo 1 9.132944001148728e+00 9.132944001148084e+00 6.43041e-13 7.57741e-11 2 1.211998383387937e+01 1.211998383387902e+01 3.48166e-13 1.73710e-11 3 -5.949340065711807e+00 -5.949340065712705e+00 8.97948e-13 1.63043e-11 ----------------------------------------------------------------------------------------------------- 19 Mo 1 9.551871623434096e+00 9.551871623435684e+00 1.58806e-12 6.17497e-11 2 -7.816442086146295e+00 -7.816442086141397e+00 4.89742e-12 1.01988e-10 3 7.148992882582691e+00 7.148992882581182e+00 1.50902e-12 4.72413e-11 ----------------------------------------------------------------------------------------------------- 20 Mo 1 -4.060672551369026e+00 -4.060672551369769e+00 7.42517e-13 8.26361e-12 2 9.883651044941638e+00 9.883651044941356e+00 2.82441e-13 1.40741e-11 3 5.438386883733481e+00 5.438386883736608e+00 3.12639e-12 1.92122e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -1.701802938732209e+01 -1.701802938732145e+01 6.43041e-13 3.27653e-10 * 2 -7.517242174021423e+00 -7.517242174010681e+00 1.07416e-11 3.23911e-10 * 3 6.110680384246967e+00 6.110680384241647e+00 5.32019e-12 1.43094e-11 ----------------------------------------------------------------------------------------------------- 22 Mo 1 1.283560112879232e+01 1.283560112879004e+01 2.28617e-12 1.65041e-11 2 2.438311174609580e+01 2.438311174609953e+01 3.73035e-12 2.68443e-11 3 1.506775399928527e+01 1.506775399927713e+01 8.13571e-12 1.65912e-12 ----------------------------------------------------------------------------------------------------- 23 Mo 1 4.835088186013090e+00 4.835088186012556e+00 5.33795e-13 2.42091e-11 2 -3.957838848223924e+00 -3.957838848220546e+00 3.37819e-12 2.32778e-11 3 5.164989701215127e+00 5.164989701214468e+00 6.59028e-13 5.63638e-12 ----------------------------------------------------------------------------------------------------- 24 Mo 1 -8.236282720485701e+00 -8.236282720485120e+00 5.80869e-13 8.61728e-11 2 4.291784833513970e+00 4.291784833514845e+00 8.74856e-13 1.71445e-11 3 9.323814175098096e-01 9.323814175027775e-01 7.03215e-12 8.59224e-12 ----------------------------------------------------------------------------------------------------- 25 Mo 1 -1.401178864832026e+01 -1.401178864832517e+01 4.90274e-12 2.43734e-11 2 -1.269013906552357e+01 -1.269013906552163e+01 1.93978e-12 2.54516e-11 3 -1.068007713342216e+00 -1.068007713344022e+00 1.80678e-12 1.38201e-11 ----------------------------------------------------------------------------------------------------- 26 Mo 1 3.354310733702198e+00 3.354310733697685e+00 4.51328e-12 1.77676e-11 2 1.597458585878145e+01 1.597458585878329e+01 1.83853e-12 2.51159e-11 3 -1.281577866442737e+01 -1.281577866442535e+01 2.02149e-12 2.51621e-11 ----------------------------------------------------------------------------------------------------- 27 Mo 1 1.459248919498009e+01 1.459248919498302e+01 2.92566e-12 5.58661e-10 * 2 -3.197397753474179e+01 -3.197397753474537e+01 3.58469e-12 1.75717e-10 * 3 1.085653290469651e+01 1.085653290469583e+01 6.82121e-13 4.90079e-11 ----------------------------------------------------------------------------------------------------- 28 Mo 1 -2.138476205625454e+01 -2.138476205625797e+01 3.42837e-12 3.60991e-11 2 1.911089961112831e+01 1.911089961112742e+01 8.95284e-13 4.11475e-11 3 6.230928498581368e+00 6.230928498584061e+00 2.69296e-12 8.93063e-12 ----------------------------------------------------------------------------------------------------- 29 Mo 1 -1.230174652861876e+01 -1.230174652862032e+01 1.55609e-12 1.99467e-11 2 -1.299345414345426e+01 -1.299345414344812e+01 6.14087e-12 8.04157e-12 3 2.340163811759371e+00 2.340163811758635e+00 7.35856e-13 2.20020e-11 ----------------------------------------------------------------------------------------------------- 30 Mo 1 6.262533282067125e+00 6.262533282067449e+00 3.24185e-13 3.22915e-11 2 1.292066880873498e+01 1.292066880872840e+01 6.57963e-12 3.05356e-11 3 6.961399554579200e+00 6.961399554578100e+00 1.09956e-12 8.90044e-12 ----------------------------------------------------------------------------------------------------- 31 Mo 1 1.315898555784346e+01 1.315898555784375e+01 2.87770e-13 2.52705e-11 2 -6.372293660035030e+00 -6.372293660034683e+00 3.47278e-13 7.35803e-11 3 5.506026122368233e+00 5.506026122367702e+00 5.31131e-13 2.12768e-10 * ----------------------------------------------------------------------------------------------------- 32 Mo 1 5.483001873969426e+00 5.483001873968883e+00 5.42677e-13 3.53388e-11 2 1.232738448177893e+01 1.232738448178357e+01 4.64517e-12 8.77254e-11 3 8.048400612031800e+00 8.048400612022810e+00 8.99014e-12 3.15534e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 24, direction = 3: |F_model - F_numer| error = ----------------------- = 7.54214e-12 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 = S | a0 = 8.375 | (Configuration in file "config-S.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 S 1 -2.309431970209304e+00 -2.309431970209566e+00 2.62901e-13 1.60716e-12 2 -2.348267573708686e+00 -2.348267573705096e+00 3.58957e-12 5.00266e-12 3 -2.468126566203433e+00 -2.468126566203107e+00 3.26406e-13 1.58193e-11 ----------------------------------------------------------------------------------------------------- 2 S 1 6.702913220043007e-01 6.702913220047634e-01 4.62630e-13 3.08720e-12 2 8.161247293956974e-01 8.161247293955457e-01 1.51656e-13 2.23810e-12 3 -3.157358191534427e+00 -3.157358191533786e+00 6.40821e-13 1.22204e-11 ----------------------------------------------------------------------------------------------------- 3 S 1 5.686360742674679e-01 5.686360742678300e-01 3.62155e-13 1.65168e-12 2 -3.168100668263123e+00 -3.168100668263089e+00 3.41949e-14 2.55262e-12 3 1.274496868504337e+00 1.274496868504199e+00 1.37890e-13 2.20290e-12 ----------------------------------------------------------------------------------------------------- 4 S 1 -2.976169899430134e+00 -2.976169899434465e+00 4.33076e-12 2.36144e-11 2 7.195963290280436e-01 7.195963290289162e-01 8.72635e-13 2.68754e-11 3 6.418743917033378e-01 6.418743917037237e-01 3.85914e-13 2.65782e-11 ----------------------------------------------------------------------------------------------------- 5 S 1 4.301087273879094e-01 4.301087273878382e-01 7.11653e-14 4.17677e-12 2 -1.836726821353229e+00 -1.836726821352358e+00 8.71303e-13 7.89768e-12 3 -2.028060172300868e+00 -2.028060172306573e+00 5.70521e-12 8.97877e-11 ----------------------------------------------------------------------------------------------------- 6 S 1 2.237337164860426e+00 2.237337164854157e+00 6.26921e-12 6.70615e-11 2 -5.259220698790970e-01 -5.259220698774234e-01 1.67355e-12 2.29869e-11 3 -2.793795179526890e+00 -2.793795179525835e+00 1.05516e-12 2.18252e-11 ----------------------------------------------------------------------------------------------------- 7 S 1 2.118510882690888e+00 2.118510882691241e+00 3.52163e-13 1.44524e-11 2 -2.146761876711256e+00 -2.146761876710869e+00 3.86358e-13 1.03353e-11 3 2.001925426946729e-01 2.001925426900829e-01 4.59000e-12 5.06218e-11 ----------------------------------------------------------------------------------------------------- 8 S 1 -5.010408453028128e-01 -5.010408453045065e-01 1.69376e-12 3.60579e-11 2 -1.067993384268286e+00 -1.067993384267893e+00 3.92575e-13 9.01168e-12 3 4.682544174819184e-01 4.682544174842125e-01 2.29405e-12 7.64783e-12 ----------------------------------------------------------------------------------------------------- 9 S 1 -1.635628541203067e+00 -1.635628541204394e+00 1.32627e-12 1.01426e-11 2 4.229694172212530e-01 4.229694172210997e-01 1.53322e-13 3.49126e-12 3 -2.121869242752731e+00 -2.121869242751972e+00 7.58504e-13 1.26525e-11 ----------------------------------------------------------------------------------------------------- 10 S 1 -1.429454440388118e+00 -1.429454440388549e+00 4.30989e-13 4.29345e-12 2 2.449650792381644e+00 2.449650792377546e+00 4.09761e-12 1.55840e-11 3 -2.343409958458345e+00 -2.343409958458087e+00 2.58460e-13 5.81535e-12 ----------------------------------------------------------------------------------------------------- 11 S 1 -6.239712419287641e-01 -6.239712419294398e-01 6.75682e-13 3.80365e-11 2 7.109789244702518e-02 7.109789244729511e-02 2.69937e-13 8.67577e-11 3 -1.833397547689183e-01 -1.833397547701158e-01 1.19749e-12 1.00064e-11 ----------------------------------------------------------------------------------------------------- 12 S 1 -1.870532885117557e+00 -1.870532885113955e+00 3.60134e-12 4.09273e-12 2 1.971101862921216e+00 1.971101862923203e+00 1.98730e-12 1.62788e-11 3 -2.351173370499337e-01 -2.351173370492370e-01 6.96720e-13 3.57008e-10 * ----------------------------------------------------------------------------------------------------- 13 S 1 1.301684986251799e-01 1.301684986261804e-01 1.00048e-12 1.98382e-11 2 -9.591693388994473e-01 -9.591693389002394e-01 7.92033e-13 2.13607e-12 3 -3.511123324433307e+00 -3.511123324434445e+00 1.13776e-12 8.79963e-12 ----------------------------------------------------------------------------------------------------- 14 S 1 1.886647307032850e+00 1.886647307032669e+00 1.80966e-13 3.44391e-12 2 1.609798337589318e+00 1.609798337588174e+00 1.14397e-12 7.32947e-12 3 -1.627597070634311e+00 -1.627597070634460e+00 1.48326e-13 2.13219e-10 * ----------------------------------------------------------------------------------------------------- 15 S 1 3.354223282705182e+00 3.354223282702866e+00 2.31593e-12 7.71516e-12 2 7.437049805276267e-01 7.437049805284259e-01 7.99250e-13 3.44391e-12 3 -1.697600306114305e-01 -1.697600306106284e-01 8.02108e-13 1.13951e-12 ----------------------------------------------------------------------------------------------------- 16 S 1 3.763659854404633e-01 3.763659854407150e-01 2.51688e-13 3.29475e-11 2 3.551692098331738e+00 3.551692098325852e+00 5.88640e-12 2.45559e-11 3 1.257543109628122e+00 1.257543109627362e+00 7.59615e-13 6.46150e-12 ----------------------------------------------------------------------------------------------------- 17 S 1 -1.771850780741711e+00 -1.771850780738837e+00 2.87392e-12 4.28557e-11 2 -2.027056305270170e+00 -2.027056305270251e+00 8.12683e-14 5.90905e-12 3 7.335757733290120e-01 7.335757733288145e-01 1.97509e-13 9.16667e-12 ----------------------------------------------------------------------------------------------------- 18 S 1 4.166463138464901e-01 4.166463138448299e-01 1.66023e-12 2.98812e-11 2 -8.286715838150814e-01 -8.286715838154226e-01 3.41172e-13 1.26047e-11 3 4.534632240332298e-01 4.534632240331998e-01 2.99760e-14 1.41217e-11 ----------------------------------------------------------------------------------------------------- 19 S 1 -8.085006491628351e-01 -8.085006491621459e-01 6.89226e-13 1.45741e-11 2 -1.654877625958343e+00 -1.654877625961935e+00 3.59246e-12 2.60072e-11 3 1.619943747563892e+00 1.619943747563129e+00 7.63389e-13 1.79878e-12 ----------------------------------------------------------------------------------------------------- 20 S 1 -1.991740392977148e+00 -1.991740392978063e+00 9.15268e-13 1.74485e-11 2 -6.820806327106431e-01 -6.820806327141654e-01 3.52229e-12 2.98517e-12 3 1.884178520185332e+00 1.884178520184845e+00 4.86944e-13 2.59972e-11 ----------------------------------------------------------------------------------------------------- 21 S 1 -4.607152936287819e-01 -4.607152936286903e-01 9.15934e-14 1.90935e-11 2 -2.479215611548963e+00 -2.479215611551322e+00 2.35900e-12 1.60276e-11 3 -1.297607544411253e+00 -1.297607544402090e+00 9.16267e-12 4.31577e-11 ----------------------------------------------------------------------------------------------------- 22 S 1 2.862140617525560e+00 2.862140617525299e+00 2.60236e-13 1.43405e-11 2 -7.758238066413073e-01 -7.758238066436992e-01 2.39186e-12 8.97638e-12 3 -1.081720575298466e-01 -1.081720575275196e-01 2.32699e-12 1.45330e-11 ----------------------------------------------------------------------------------------------------- 23 S 1 2.068209460078938e+00 2.068209460079620e+00 6.82121e-13 8.63709e-12 2 -1.634219617020565e+00 -1.634219617016396e+00 4.16844e-12 4.06348e-11 3 1.699511516778165e+00 1.699511516779044e+00 8.79075e-13 2.47395e-11 ----------------------------------------------------------------------------------------------------- 24 S 1 -6.001200785557985e-01 -6.001200785529015e-01 2.89702e-12 3.95683e-13 2 6.914868150580387e-01 6.914868150661849e-01 8.14626e-12 2.60025e-11 3 2.704974667229362e+00 2.704974667241730e+00 1.23688e-11 9.86091e-11 ----------------------------------------------------------------------------------------------------- 25 S 1 -3.036065238263673e+00 -3.036065238264264e+00 5.91083e-13 1.10845e-11 2 3.423240689746006e-02 3.423240689659236e-02 8.67709e-13 1.43846e-12 3 2.079825165926454e-01 2.079825165927030e-01 5.75651e-14 2.42376e-12 ----------------------------------------------------------------------------------------------------- 26 S 1 4.218589645568250e-01 4.218589645548236e-01 2.00145e-12 8.85708e-11 2 2.867469799099694e+00 2.867469799098105e+00 1.58940e-12 3.45421e-11 3 -4.686571645546837e-01 -4.686571645542566e-01 4.27103e-13 4.75719e-12 ----------------------------------------------------------------------------------------------------- 27 S 1 6.347806940876854e-01 6.347806940884517e-01 7.66276e-13 2.30337e-11 2 -3.569394278073609e-01 -3.569394278109167e-01 3.55582e-12 1.29419e-10 * 3 2.814301405456121e+00 2.814301405454835e+00 1.28519e-12 3.28932e-11 ----------------------------------------------------------------------------------------------------- 28 S 1 -1.973420219735379e+00 -1.973420219733927e+00 1.45151e-12 7.67253e-12 2 1.863130942672044e+00 1.863130942674238e+00 2.19358e-12 4.19642e-12 3 1.598798148835651e+00 1.598798148837044e+00 1.39289e-12 5.41693e-11 ----------------------------------------------------------------------------------------------------- 29 S 1 -1.681884512335750e-01 -1.681884512314791e-01 2.09585e-12 2.06670e-11 2 6.925004701641313e-02 6.925004701683007e-02 4.16944e-13 1.12690e-10 * 3 7.278697993742541e-01 7.278697993745596e-01 3.05533e-13 8.22786e-13 ----------------------------------------------------------------------------------------------------- 30 S 1 1.916706012404441e+00 1.916706012406820e+00 2.37876e-12 1.79012e-12 2 2.251874293287049e+00 2.251874293288971e+00 1.92246e-12 9.02478e-11 3 5.471263561982709e-02 5.471263562446312e-02 4.63603e-12 6.88666e-12 ----------------------------------------------------------------------------------------------------- 31 S 1 1.898708375444400e+00 1.898708375439918e+00 4.48175e-12 7.19351e-11 2 4.949917751808662e-01 4.949917751827825e-01 1.91624e-12 3.05582e-11 3 2.409470746993646e+00 2.409470746991059e+00 2.58726e-12 4.14482e-11 ----------------------------------------------------------------------------------------------------- 32 S 1 1.654912449196498e-01 1.654912449201281e-01 4.78256e-13 9.98965e-12 2 1.863653824800430e+00 1.863653824797634e+00 2.79576e-12 4.61862e-11 3 1.762849562766854e+00 1.762849562770865e+00 4.01079e-12 5.81013e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 8.47343e-11 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Mo S | a0 = 3.9220385503243955 | (Configuration in file "config-MoS.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 S 1 6.078838770925171e-01 6.078838770923459e-01 1.71196e-13 2.31890e-11 2 2.869827053391172e+00 2.869827053392297e+00 1.12488e-12 6.65645e-12 3 1.502652111936706e-01 1.502652111950372e-01 1.36657e-12 3.66940e-12 ----------------------------------------------------------------------------------------------------- 2 Mo 1 -1.541637026756492e+00 -1.541637026753695e+00 2.79687e-12 4.38238e-11 2 -3.880412010960373e+00 -3.880412010960668e+00 2.95319e-13 1.07980e-11 3 2.451568422844621e+00 2.451568422846287e+00 1.66622e-12 5.02398e-12 ----------------------------------------------------------------------------------------------------- 3 S 1 -2.105750063826687e+00 -2.105750063827720e+00 1.03340e-12 1.19220e-11 2 6.868823314994444e-01 6.868823315006019e-01 1.15741e-12 1.51027e-10 * 3 -1.296502369652858e-02 -1.296502369727490e-02 7.46314e-13 7.89274e-12 ----------------------------------------------------------------------------------------------------- 4 Mo 1 7.854298250525249e-01 7.854298250527221e-01 1.97176e-13 2.83196e-12 2 -1.675426285271104e+00 -1.675426285271939e+00 8.34444e-13 2.03852e-11 3 1.771850196034350e+00 1.771850196035567e+00 1.21769e-12 1.22582e-11 ----------------------------------------------------------------------------------------------------- 5 S 1 -2.310826456491442e+00 -2.310826456493905e+00 2.46203e-12 4.77574e-12 2 -8.708337983235757e-01 -8.708337983225890e-01 9.86655e-13 9.30600e-12 3 -2.746369407768453e+00 -2.746369407769143e+00 6.90559e-13 2.05120e-11 ----------------------------------------------------------------------------------------------------- 6 S 1 2.510679628832049e+00 2.510679628836176e+00 4.12692e-12 3.66662e-11 2 2.586557787330366e+00 2.586557787330324e+00 4.21885e-14 3.26335e-11 3 -5.621870666236261e-01 -5.621870666250725e-01 1.44640e-12 4.69103e-12 ----------------------------------------------------------------------------------------------------- 7 S 1 1.537770677781657e+00 1.537770677780986e+00 6.71019e-13 2.52109e-12 2 -7.705386648854551e-01 -7.705386648874346e-01 1.97953e-12 1.36344e-11 3 4.534954984106910e+00 4.534954984107343e+00 4.33431e-13 3.14104e-11 ----------------------------------------------------------------------------------------------------- 8 S 1 -6.142073177184968e-01 -6.142073177200701e-01 1.57330e-12 4.63263e-12 2 1.720451835358291e+00 1.720451835356410e+00 1.88161e-12 1.64724e-11 3 2.089922114216379e+00 2.089922114217545e+00 1.16618e-12 6.89715e-12 ----------------------------------------------------------------------------------------------------- 9 Mo 1 2.210852542235523e+00 2.210852542236189e+00 6.66134e-13 1.40359e-11 2 1.471123766513157e+00 1.471123766510657e+00 2.50044e-12 3.12483e-12 3 -1.017156669423817e-01 -1.017156669428132e-01 4.31474e-13 5.74791e-11 ----------------------------------------------------------------------------------------------------- 10 S 1 -1.394053594772434e+00 -1.394053594771134e+00 1.29941e-12 2.68563e-11 2 -1.639048994512914e+00 -1.639048994512907e+00 7.54952e-15 9.09872e-12 3 2.128697133229896e+00 2.128697133228540e+00 1.35536e-12 4.38751e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 2.207439618745588e+00 2.207439618744670e+00 9.17488e-13 1.19802e-10 * 2 2.783579255507030e+00 2.783579255512720e+00 5.69012e-12 2.10139e-10 * 3 -2.551200012719893e+00 -2.551200012725431e+00 5.53779e-12 4.82627e-11 ----------------------------------------------------------------------------------------------------- 12 Mo 1 1.010377878714514e+00 1.010377878713095e+00 1.41864e-12 9.54126e-12 2 -1.913176636007536e+00 -1.913176636007877e+00 3.41061e-13 1.54863e-11 3 1.214600170005050e+00 1.214600170005123e+00 7.23865e-14 7.92411e-12 ----------------------------------------------------------------------------------------------------- 13 S 1 8.211328593499174e-01 8.211328593506126e-01 6.95222e-13 2.63867e-11 2 1.237906389598334e+00 1.237906389597685e+00 6.48370e-13 4.64697e-11 3 2.576613357437830e-01 2.576613357428656e-01 9.17377e-13 5.25513e-12 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -3.270730526864610e-01 -3.270730526788936e-01 7.56739e-12 1.69754e-11 2 1.892683678665300e+00 1.892683678662201e+00 3.09908e-12 3.76654e-11 3 7.363671025176055e-01 7.363671025141023e-01 3.50320e-12 9.11320e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 -2.246979479378741e+00 -2.246979479381405e+00 2.66409e-12 2.03584e-11 2 -3.860671203766037e+00 -3.860671203766574e+00 5.36904e-13 1.51386e-11 3 -1.846888309405021e+00 -1.846888309410373e+00 5.35194e-12 4.00342e-11 ----------------------------------------------------------------------------------------------------- 16 Mo 1 -3.802528572319531e+00 -3.802528572318869e+00 6.62581e-13 3.82405e-12 2 3.052105472137550e-02 3.052105472090666e-02 4.68837e-13 2.65992e-11 3 -2.890907730364402e+00 -2.890907730363391e+00 1.01164e-12 1.42579e-11 ----------------------------------------------------------------------------------------------------- 17 S 1 1.278120478004326e+00 1.278120478005399e+00 1.07381e-12 4.42424e-12 2 8.311769933950630e-01 8.311769933938895e-01 1.17351e-12 6.64580e-13 3 -5.044896169825421e-02 -5.044896169743489e-02 8.19324e-13 1.01604e-11 ----------------------------------------------------------------------------------------------------- 18 Mo 1 -9.805170464303836e-02 -9.805170464736887e-02 4.33051e-12 1.53939e-11 2 -2.399253388306400e+00 -2.399253388306664e+00 2.64233e-13 8.68788e-10 * 3 3.172251187047908e+00 3.172251187046259e+00 1.64935e-12 3.13496e-11 ----------------------------------------------------------------------------------------------------- 19 Mo 1 -3.617430670858543e-01 -3.617430670888429e-01 2.98861e-12 3.24764e-11 2 3.493992857821900e+00 3.493992857822874e+00 9.74332e-13 3.32339e-11 3 -2.350440599397332e+00 -2.350440599389848e+00 7.48424e-12 1.50751e-11 ----------------------------------------------------------------------------------------------------- 20 S 1 1.842796669445809e+00 1.842796669451664e+00 5.85509e-12 4.54281e-11 2 -2.907777032168758e+00 -2.907777032167255e+00 1.50235e-12 3.61622e-12 3 1.375347158553421e-02 1.375347158838260e-02 2.84839e-12 2.17927e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 8.289628542250931e-01 8.289628542266700e-01 1.57696e-12 1.09107e-11 2 2.023353684283166e+00 2.023353684287577e+00 4.41158e-12 3.69691e-11 3 4.348379479875157e-01 4.348379479872562e-01 2.59570e-13 1.50607e-10 * ----------------------------------------------------------------------------------------------------- 22 Mo 1 -1.922905312561174e+00 -1.922905312561511e+00 3.36398e-13 2.30125e-11 2 -1.338325956161557e+00 -1.338325956164116e+00 2.55884e-12 3.73961e-11 3 -1.727826981050497e+00 -1.727826981051002e+00 5.04707e-13 1.07589e-11 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -1.243956916645735e+00 -1.243956916645763e+00 2.84217e-14 1.07199e-11 2 2.533639544599979e-01 2.533639544528544e-01 7.14356e-12 2.66169e-11 3 -8.647984966869492e-01 -8.647984966860269e-01 9.22262e-13 2.33602e-12 ----------------------------------------------------------------------------------------------------- 24 Mo 1 3.142068655534250e-01 3.142068655723583e-01 1.89332e-11 4.23142e-11 2 1.158610589250720e+00 1.158610589251572e+00 8.51763e-13 4.12619e-11 3 -9.535074920401120e-01 -9.535074920412102e-01 1.09823e-12 1.06689e-11 ----------------------------------------------------------------------------------------------------- 25 S 1 1.636882389851070e+00 1.636882389854582e+00 3.51141e-12 2.32758e-11 2 8.758819371669879e-01 8.758819371654900e-01 1.49791e-12 1.50852e-11 3 -4.727055701389068e+00 -4.727055701374037e+00 1.50306e-11 1.69638e-10 * ----------------------------------------------------------------------------------------------------- 26 Mo 1 -2.019901699972836e+00 -2.019901699970634e+00 2.20179e-12 1.36566e-11 2 -3.411359114237016e+00 -3.411359114240102e+00 3.08598e-12 1.61160e-12 3 1.878396028330632e+00 1.878396028318648e+00 1.19835e-11 8.78171e-11 ----------------------------------------------------------------------------------------------------- 27 S 1 -1.508909163383375e+00 -1.508909163382080e+00 1.29541e-12 4.50979e-11 2 3.086274578977368e-01 3.086274578965968e-01 1.13992e-12 1.51263e-11 3 2.834449996286784e+00 2.834449996283814e+00 2.97007e-12 1.63092e-11 ----------------------------------------------------------------------------------------------------- 28 S 1 6.812983198037379e-01 6.812983198109224e-01 7.18448e-12 2.39962e-11 2 1.797114760833968e+00 1.797114760832500e+00 1.46816e-12 9.09517e-12 3 -6.176019809132700e-01 -6.176019809137875e-01 5.17475e-13 1.08445e-11 ----------------------------------------------------------------------------------------------------- 29 S 1 8.157883807126144e-01 8.157883807113844e-01 1.23002e-12 5.18656e-11 2 1.514393172815136e+00 1.514393172814122e+00 1.01341e-12 3.55640e-11 3 -1.237778547655652e+00 -1.237778547653699e+00 1.95244e-12 2.71736e-11 ----------------------------------------------------------------------------------------------------- 30 S 1 8.364120853293669e-01 8.364120853326440e-01 3.27705e-12 3.63909e-11 2 1.190636808269637e+00 1.190636808281483e+00 1.18465e-11 4.34290e-11 3 4.352918941461364e-01 4.352918941388979e-01 7.23854e-12 2.96304e-11 ----------------------------------------------------------------------------------------------------- 31 S 1 -4.243906137654434e-01 -4.243906137669304e-01 1.48703e-12 2.19581e-11 2 -1.143570298451020e+00 -1.143570298459939e+00 8.91931e-12 8.27449e-12 3 2.339022307865924e+00 2.339022307871572e+00 5.64837e-12 8.93636e-11 ----------------------------------------------------------------------------------------------------- 32 Mo 1 1.996879091278006e+00 1.996879091286893e+00 8.88711e-12 5.76570e-11 2 -2.916291985727038e+00 -2.916291985721815e+00 5.22249e-12 1.62834e-11 3 -3.202197524791254e+00 -3.202197524793971e+00 2.71738e-12 1.52784e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 2.07103e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.07103e-10 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: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.07103e-10 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.