!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005 Supported species : Ag H Pd 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 = Ag | a0 = 4.08997421265 | (Configuration in file "config-Ag.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ag 1 2.764525625505720e-01 2.764525625341165e-01 1.64555e-11 3.61552e-11 2 -1.165199001541425e-03 -1.165199002566595e-03 1.02517e-12 5.04512e-11 3 -3.130252614225704e-01 -3.130252614264272e-01 3.85680e-12 3.07671e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.250090870706970e-01 -4.250090869892404e-01 8.14566e-11 2.55179e-10 2 4.103540091176071e-01 4.103540091088586e-01 8.74850e-12 2.19410e-10 3 7.018442573800905e-01 7.018442573418932e-01 3.81973e-11 6.62395e-11 ----------------------------------------------------------------------------------------------------- 3 Ag 1 2.538974313644200e+00 2.538974313622115e+00 2.20854e-11 2.47554e-10 2 2.072213512889792e-01 2.072213513356829e-01 4.67036e-11 7.72937e-11 3 -1.947688274787098e+00 -1.947688274799139e+00 1.20415e-11 3.03173e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 5.376752384593076e-01 5.376752384550237e-01 4.28391e-12 9.40037e-10 * 2 5.594828180696638e-01 5.594828180595451e-01 1.01187e-11 3.03247e-10 3 5.501988904097496e-01 5.501988904091403e-01 6.09290e-13 9.68930e-11 ----------------------------------------------------------------------------------------------------- 5 Ag 1 1.750331715909196e-01 1.750331715747790e-01 1.61406e-11 2.95094e-10 2 2.492189255644829e-01 2.492189255726268e-01 8.14390e-12 2.21887e-10 3 5.878279947680194e-01 5.878279948076675e-01 3.96481e-11 4.71648e-10 ----------------------------------------------------------------------------------------------------- 6 Ag 1 -6.984485705022337e-01 -6.984485705032202e-01 9.86433e-13 3.28112e-11 2 4.671725725513683e-01 4.671725725457935e-01 5.57482e-12 1.68931e-10 3 4.613380015217637e-01 4.613380014961724e-01 2.55914e-11 2.78145e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.131187237719179e-01 5.131187237340500e-01 3.78679e-11 2.29631e-10 2 -2.247081107130048e+00 -2.247081107140759e+00 1.07101e-11 7.74838e-11 3 -2.487776321023940e+00 -2.487776320979846e+00 4.40936e-11 8.81020e-08 * ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.694353666205666e+00 -1.694353666196607e+00 9.05942e-12 1.07041e-10 2 -1.335090258588233e+00 -1.335090258554587e+00 3.36462e-11 1.01808e-10 3 -6.867942132598647e-01 -6.867942132642385e-01 4.37383e-12 3.30138e-10 ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.182269628310752e+00 -1.182269628294164e+00 1.65881e-11 2.13799e-10 2 -2.261079310080802e+00 -2.261079310045574e+00 3.52283e-11 1.42121e-10 3 -2.335036075565266e+00 -2.335036075570813e+00 5.54667e-12 1.42799e-10 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -6.248380460381563e-01 -6.248380460341411e-01 4.01523e-12 7.10189e-11 2 1.850271710612964e+00 1.850271710603939e+00 9.02500e-12 2.86275e-10 3 -1.676922409447713e+00 -1.676922409428822e+00 1.88913e-11 1.56470e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 1.621087853186763e-01 1.621087854357466e-01 1.17070e-10 1.76548e-10 2 -1.916333612156000e+00 -1.916333612197025e+00 4.10252e-11 1.45400e-10 3 2.216201568382361e+00 2.216201568368190e+00 1.41709e-11 1.17507e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 3.473395836833328e-02 3.473395833383257e-02 3.45007e-11 5.26538e-11 2 1.655484727738603e+00 1.655484727614551e+00 1.24052e-10 1.17762e-10 3 1.404497191446672e+00 1.404497191445754e+00 9.17932e-13 6.15052e-11 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -9.524378715986479e-01 -9.524378716182870e-01 1.96391e-11 7.39416e-11 2 -2.272728807296062e+00 -2.272728807198458e+00 9.76046e-11 5.76885e-11 3 -3.083511704041282e+00 -3.083511704022571e+00 1.87117e-11 3.72101e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.436102054191119e-01 2.436102054070332e-01 1.20787e-11 6.96923e-11 2 8.127306547826243e-01 8.127306547688535e-01 1.37708e-11 3.34654e-10 3 -2.070226648100692e-01 -2.070226648101442e-01 7.50233e-14 2.32562e-10 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.919810029146391e+00 2.919810029118191e+00 2.82006e-11 2.71173e-10 2 -2.635056193189685e-01 -2.635056193014388e-01 1.75296e-11 2.72002e-10 3 1.773190789014113e+00 1.773190788970851e+00 4.32625e-11 1.94176e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.200779940727430e+00 1.200779940737501e+00 1.00717e-11 2.44314e-10 2 2.245306766885478e+00 2.245306766834009e+00 5.14695e-11 1.23674e-11 3 1.549749613922207e+00 1.549749613910734e+00 1.14733e-11 1.75546e-10 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.987966465853942e+00 -1.987966465857635e+00 3.69216e-12 1.33084e-10 2 4.948588159068962e-02 4.948588157666639e-02 1.40232e-11 3.26824e-11 3 2.146474946193852e+00 2.146474946215474e+00 2.16227e-11 2.55831e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 7.705888462104752e-01 7.705888462225460e-01 1.20708e-11 2.73260e-10 2 7.829165576733026e-01 7.829165577300465e-01 5.67439e-11 9.66779e-11 3 2.665561257567629e-01 2.665561257299743e-01 2.67886e-11 2.80565e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 1.353035249801017e-01 1.353035249611052e-01 1.89966e-11 2.37514e-10 2 6.861909512151607e-01 6.861909512181383e-01 2.97762e-12 2.34361e-10 3 -7.214756187885555e-01 -7.214756188184414e-01 2.98859e-11 3.81324e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 7.415849169346537e-01 7.415849168906357e-01 4.40180e-11 6.52364e-11 2 1.374302207994284e-01 1.374302207897710e-01 9.65741e-12 4.18497e-11 3 -7.462944954548950e-01 -7.462944953786299e-01 7.62651e-11 5.13399e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.195681720097708e+00 -1.195681720081366e+00 1.63423e-11 8.15454e-11 2 2.790396934215887e-01 2.790396933964528e-01 2.51358e-11 1.20711e-10 3 9.223580745552475e-01 9.223580745141475e-01 4.11000e-11 1.53016e-10 ----------------------------------------------------------------------------------------------------- 22 Ag 1 3.053046154894425e-01 3.053046154483708e-01 4.10718e-11 1.34867e-10 2 2.207232580109683e+00 2.207232580130461e+00 2.07780e-11 2.05953e-10 3 2.377241048380152e+00 2.377241048379592e+00 5.59552e-13 6.90124e-11 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -6.082434747338642e-01 -6.082434747377353e-01 3.87113e-12 9.34546e-09 * 2 5.061431536694742e-01 5.061431536697086e-01 2.34479e-13 1.95528e-10 3 -5.442094996495271e-01 -5.442094996351011e-01 1.44260e-11 5.51192e-11 ----------------------------------------------------------------------------------------------------- 24 Ag 1 9.230334961071757e-03 9.230334865074305e-03 9.59975e-11 2.99436e-10 2 1.185963982412715e-01 1.185963983183349e-01 7.70634e-11 5.75223e-10 3 -8.180475428703866e-01 -8.180475428753495e-01 4.96292e-12 2.17403e-09 * ----------------------------------------------------------------------------------------------------- 25 Ag 1 -7.942007231160174e-01 -7.942007230871158e-01 2.89017e-11 1.30360e-09 * 2 -8.591028045028296e-01 -8.591028048072963e-01 3.04467e-10 4.29977e-09 * 3 -2.827580197175281e-01 -2.827580200006850e-01 2.83157e-10 3.50671e-09 * ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.077479835044708e+00 -1.077479834965920e+00 7.87879e-11 2.02905e-09 * 2 1.733738136365458e+00 1.733738136255935e+00 1.09523e-10 2.59910e-10 3 -2.083372051915952e+00 -2.083372051875027e+00 4.09255e-11 6.94529e-11 ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.306750561231823e+00 1.306750561234125e+00 2.30216e-12 9.52649e-11 2 -3.772041588692742e+00 -3.772041588689361e+00 3.38174e-12 2.56852e-11 3 1.649988607768591e+00 1.649988607788600e+00 2.00089e-11 4.57507e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.138052668231875e+00 -1.138052668246253e+00 1.43774e-11 6.01325e-10 2 1.146107615233892e+00 1.146107614977632e+00 2.56260e-10 2.20995e-09 * 3 -1.838648178640741e-01 -1.838648176732255e-01 1.90849e-10 2.78602e-09 * ----------------------------------------------------------------------------------------------------- 29 Ag 1 -2.743402022469097e-01 -2.743402022699201e-01 2.30104e-11 9.56326e-11 2 -8.518212748911924e-01 -8.518212749347385e-01 4.35461e-11 1.85874e-10 3 9.852422467120140e-01 9.852422467014399e-01 1.05741e-11 1.97811e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -5.668147508106063e-01 -5.668147508204909e-01 9.88465e-12 1.32242e-10 2 -3.607332383474341e-02 -3.607332389622669e-02 6.14833e-11 5.52219e-10 3 -5.184823346567868e-01 -5.184823346461575e-01 1.06294e-11 9.15601e-10 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.952888457337172e-01 1.952888456930607e-01 4.06565e-11 1.53662e-10 2 -1.135202642511180e+00 -1.135202642462640e+00 4.85403e-11 4.43200e-10 3 1.096160357194949e-01 1.096160357633715e-01 4.38766e-11 3.51857e-11 ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.153788135323642e+00 1.153788135352506e+00 2.88640e-11 1.49565e-10 2 8.471008230726236e-01 8.471008230982660e-01 2.56424e-11 6.23535e-10 3 9.339559133444162e-01 9.339559133557170e-01 1.13008e-11 1.17845e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 24, direction = 1: |F_model - F_numer| error = ----------------------- = 1.04002e-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 = H | a0 = 3.25366592407 | (Configuration in file "config-H.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -1.662840999517659e-02 -1.662840998013739e-02 1.50392e-11 6.99843e-11 2 -5.248222219383888e-01 -5.248222219432689e-01 4.88010e-12 5.12475e-10 3 -5.704324275295984e-01 -5.704324275133505e-01 1.62479e-11 8.78921e-11 ----------------------------------------------------------------------------------------------------- 2 H 1 -7.518940314345833e-01 -7.518940314353877e-01 8.04357e-13 1.60364e-10 2 9.522579656678474e-01 9.522579656528134e-01 1.50340e-11 1.81849e-10 3 -8.132931829211619e-01 -8.132931829602976e-01 3.91357e-11 2.41576e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 -6.694038557422243e-01 -6.694038557412337e-01 9.90541e-13 8.58053e-10 * 2 -1.168560688528122e+00 -1.168560688537986e+00 9.86411e-12 8.06488e-11 3 6.459243887610174e-01 6.459243887541909e-01 6.82654e-12 5.47660e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 -2.897657183838226e-01 -2.897657183500151e-01 3.38075e-11 1.99789e-10 2 6.838422411252822e-01 6.838422411177439e-01 7.53830e-12 5.58260e-11 3 7.284145134109088e-01 7.284145134018705e-01 9.03833e-12 1.71575e-11 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.242063672617072e+00 -1.242063672612063e+00 5.00955e-12 3.12579e-11 2 -8.445937514864421e-01 -8.445937514781779e-01 8.26417e-12 3.97249e-11 3 -8.792009405792627e-01 -8.792009405833252e-01 4.06253e-12 2.00042e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 5.626288027189119e-01 5.626288027498297e-01 3.09178e-11 3.24979e-11 2 1.850323763037696e+00 1.850323763036734e+00 9.61453e-13 8.27285e-11 3 -1.560911393548496e+00 -1.560911393544811e+00 3.68550e-12 2.01230e-10 ----------------------------------------------------------------------------------------------------- 7 H 1 8.358533845054058e-01 8.358533845165416e-01 1.11358e-11 1.83438e-11 2 -1.262812280154996e+00 -1.262812280157110e+00 2.11431e-12 2.07043e-11 3 2.425948703881455e+00 2.425948703883587e+00 2.13163e-12 4.74203e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.267154276164142e+00 -1.267154276160212e+00 3.92952e-12 3.80815e-11 2 2.717164737836764e+00 2.717164737829652e+00 7.11253e-12 2.64744e-11 3 -2.597580579439764e+00 -2.597580579436784e+00 2.98028e-12 1.91207e-11 ----------------------------------------------------------------------------------------------------- 9 H 1 -8.706720351586957e-01 -8.706720351563756e-01 2.32014e-12 7.83240e-12 2 -1.319579375394217e+00 -1.319579375395604e+00 1.38711e-12 8.63225e-11 3 -3.361628445573488e-01 -3.361628445608559e-01 3.50708e-12 2.07067e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 2.768829932297026e+00 2.768829932300099e+00 3.07221e-12 2.19633e-11 2 4.740416605050525e-01 4.740416604945061e-01 1.05463e-11 1.24603e-10 3 -2.046838068344740e+00 -2.046838068348187e+00 3.44658e-12 1.37526e-08 * ----------------------------------------------------------------------------------------------------- 11 H 1 1.276152423576585e+00 1.276152423576147e+00 4.37872e-13 6.35767e-11 2 -5.637875466931083e-01 -5.637875466913241e-01 1.78413e-12 2.26255e-10 3 7.721081135758822e-01 7.721081135808465e-01 4.96436e-12 1.28458e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 -1.772045179436450e+00 -1.772045179426442e+00 1.00071e-11 5.67160e-11 2 1.080510103386278e+00 1.080510103388274e+00 1.99618e-12 3.55868e-07 * 3 2.653802021166485e+00 2.653802021149878e+00 1.66072e-11 1.34899e-09 * ----------------------------------------------------------------------------------------------------- 13 H 1 -5.679243794393156e-01 -5.679243794300104e-01 9.30522e-12 2.03261e-10 2 -1.021985357068543e-01 -1.021985357167387e-01 9.88434e-12 6.84338e-11 3 -1.345384079098516e+00 -1.345384079088990e+00 9.52616e-12 1.47175e-10 ----------------------------------------------------------------------------------------------------- 14 H 1 8.074045272075523e-01 8.074045272123125e-01 4.76019e-12 2.40237e-10 2 -1.186024521884648e-01 -1.186024521859562e-01 2.50862e-12 1.12076e-10 3 -7.112145241654281e-01 -7.112145241600915e-01 5.33662e-12 2.56016e-11 ----------------------------------------------------------------------------------------------------- 15 H 1 2.120284773213032e+00 2.120284773216591e+00 3.55893e-12 1.42929e-10 2 9.857288542682799e-01 9.857288542596335e-01 8.64642e-12 2.22316e-10 3 6.613294502124911e-01 6.613294502141576e-01 1.66644e-12 1.57337e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.686605349321583e+00 -1.686605349338202e+00 1.66189e-11 4.36682e-10 2 3.266491360472517e-01 3.266491360510533e-01 3.80157e-12 2.61891e-10 3 1.503353336665231e+00 1.503353336673422e+00 8.19145e-12 4.63350e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 -5.858527227935274e-01 -5.858527227915271e-01 2.00029e-12 1.37356e-10 2 -1.154869676102509e+00 -1.154869676080902e+00 2.16072e-11 1.20427e-10 3 -1.828129041756375e-01 -1.828129041804817e-01 4.84418e-12 3.32305e-10 ----------------------------------------------------------------------------------------------------- 18 H 1 2.633291974094243e+00 2.633291974139524e+00 4.52807e-11 4.31344e-12 2 6.547901020182402e-01 6.547901020479066e-01 2.96664e-11 2.53613e-11 3 -1.528659999796082e+00 -1.528659999774874e+00 2.12073e-11 5.87814e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.680040710657108e+00 -1.680040710650396e+00 6.71285e-12 2.17594e-10 2 -1.905412179289112e+00 -1.905412179285056e+00 4.05587e-12 8.38452e-11 3 1.566905868274831e-01 1.566905868765215e-01 4.90384e-11 1.85902e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 -8.841773955790333e-01 -8.841773955798115e-01 7.78155e-13 9.57650e-10 * 2 -3.520051840747285e-02 -3.520051840917091e-02 1.69807e-12 7.08114e-11 3 1.477155469157661e+00 1.477155469164842e+00 7.18114e-12 2.93164e-09 * ----------------------------------------------------------------------------------------------------- 21 H 1 -6.909613731487737e-01 -6.909613731531951e-01 4.42135e-12 1.77318e-11 2 -4.653842894895832e+00 -4.653842894875844e+00 1.99885e-11 9.29825e-11 3 1.863991486040073e+00 1.863991486041816e+00 1.74305e-12 5.18283e-11 ----------------------------------------------------------------------------------------------------- 22 H 1 3.205412735233508e+00 3.205412735248490e+00 1.49822e-11 7.87796e-11 2 -1.051531827644496e+00 -1.051531827594457e+00 5.00395e-11 7.54428e-11 3 -2.848425026074998e-01 -2.848425026049375e-01 2.56234e-12 4.80344e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -3.162336414824959e-01 -3.162336414803996e-01 2.09632e-12 7.39175e-11 2 2.473149089075242e-01 2.473149087779652e-01 1.29559e-10 6.36394e-10 3 -2.261355508593087e-01 -2.261355508627197e-01 3.41102e-12 1.76472e-11 ----------------------------------------------------------------------------------------------------- 24 H 1 1.323982341553424e+00 1.323982341515267e+00 3.81570e-11 1.18567e-10 2 2.327652243500929e+00 2.327652243498152e+00 2.77689e-12 1.35085e-10 3 1.145690848747093e+00 1.145690848701435e+00 4.56579e-11 6.32834e-11 ----------------------------------------------------------------------------------------------------- 25 H 1 -3.191398873238239e-01 -3.191398873291980e-01 5.37403e-12 1.01576e-10 2 5.728270306412511e-01 5.728270306672549e-01 2.60039e-11 1.69655e-09 * 3 -4.125617688355599e-01 -4.125617688465305e-01 1.09706e-11 6.09587e-11 ----------------------------------------------------------------------------------------------------- 26 H 1 -9.481666678332705e-01 -9.481666678344682e-01 1.19771e-12 8.77715e-11 2 1.730427242661846e-01 1.730427242536990e-01 1.24857e-11 1.43050e-10 3 -3.484104023607407e+00 -3.484104023619282e+00 1.18745e-11 4.32143e-12 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.277386836974812e+00 -2.277386836983372e+00 8.55938e-12 1.30349e-10 2 -2.240832669417509e+00 -2.240832669420389e+00 2.87992e-12 1.40206e-09 * 3 5.350860663027498e-01 5.350860662918083e-01 1.09415e-11 5.75643e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 -6.687344959303563e-01 -6.687344959289860e-01 1.37024e-12 5.67622e-11 2 -9.174179682298239e-02 -9.174179682559483e-02 2.61244e-12 1.08171e-10 3 6.545084635260927e-01 6.545084635269756e-01 8.82849e-13 4.54513e-11 ----------------------------------------------------------------------------------------------------- 29 H 1 -2.384733764001675e+00 -2.384733764010038e+00 8.36264e-12 1.17690e-10 2 1.447444808011190e+00 1.447444808019372e+00 8.18279e-12 1.20932e-10 3 -8.166038325249039e-01 -8.166038325345776e-01 9.67371e-12 6.02137e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -3.845977364420251e-02 -3.845977365254626e-02 8.34375e-12 1.85238e-10 2 8.447055527025158e-01 8.447055527100028e-01 7.48701e-12 1.11174e-10 3 -1.010380971279353e+00 -1.010380971282230e+00 2.87748e-12 2.27711e-11 ----------------------------------------------------------------------------------------------------- 31 H 1 3.268369377812292e-01 3.268369377916733e-01 1.04441e-11 9.80324e-11 2 -2.781302293870684e-01 -2.781302294171822e-01 3.01138e-11 4.41749e-10 3 1.878024259022955e+00 1.878024259046969e+00 2.40141e-11 3.30107e-11 ----------------------------------------------------------------------------------------------------- 32 H 1 4.067366344881224e+00 4.067366344889163e+00 7.93943e-12 2.39296e-10 2 1.978222812135290e+00 1.978222812028694e+00 1.06596e-10 7.28275e-10 * 3 1.705091886572490e+00 1.705091886568212e+00 4.27791e-12 1.83897e-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 dicontinuities. Maximum error obtained for particle = 1, direction = 1: |F_model - F_numer| error = ----------------------- = 9.04428e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Pd | a0 = 3.88485946655 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 8.046813184028631e-01 8.046813184019287e-01 9.34364e-13 3.18346e-11 2 8.517571994117152e-01 8.517571993475482e-01 6.41670e-11 4.33177e-11 3 8.544443919868630e-01 8.544443920064264e-01 1.95635e-11 4.87979e-11 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -5.968893203815349e-01 -5.968893203847987e-01 3.26383e-12 3.10935e-11 2 -1.143007645562320e+00 -1.143007645560676e+00 1.64335e-12 1.51149e-10 3 5.101550660592390e-01 5.101550660469545e-01 1.22845e-11 9.58065e-11 ----------------------------------------------------------------------------------------------------- 3 Pd 1 2.930819785694458e-01 2.930819785898951e-01 2.04493e-11 2.95716e-11 2 1.423195918381497e+00 1.423195918379109e+00 2.38765e-12 2.76914e-11 3 3.732313742986807e-01 3.732313743118542e-01 1.31735e-11 2.13739e-11 ----------------------------------------------------------------------------------------------------- 4 Pd 1 6.604806227673211e-01 6.604806227739618e-01 6.64069e-12 5.17718e-10 2 -5.190856349782438e-01 -5.190856349145305e-01 6.37133e-11 4.85803e-10 3 4.617325200247090e-01 4.617325200016375e-01 2.30715e-11 3.62020e-10 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -6.461593149015624e-01 -6.461593149059321e-01 4.36973e-12 1.94180e-10 2 1.409878034368368e+00 1.409878034358967e+00 9.40026e-12 1.28726e-11 3 9.340562925983074e-01 9.340562926092503e-01 1.09429e-11 4.12270e-10 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -1.263866594395843e+00 -1.263866594414225e+00 1.83817e-11 1.51422e-10 2 -9.720900749123471e-02 -9.720900749148789e-02 2.53186e-13 1.21379e-10 3 9.543834444903848e-01 9.543834445083893e-01 1.80045e-11 1.46842e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -7.136629672169537e-01 -7.136629671860449e-01 3.09087e-11 6.27322e-11 2 1.059618995237136e+00 1.059618995233638e+00 3.49853e-12 5.86460e-11 3 5.368961974149306e-01 5.368961974140557e-01 8.74856e-13 2.22141e-10 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -1.785488173800470e+00 -1.785488173842568e+00 4.20979e-11 5.82475e-10 2 -1.860090771645512e+00 -1.860090771664708e+00 1.91962e-11 1.37369e-10 3 -1.303865358716588e+00 -1.303865358688421e+00 2.81670e-11 1.07631e-10 ----------------------------------------------------------------------------------------------------- 9 Pd 1 7.852166827735677e-01 7.852166827293393e-01 4.42284e-11 7.97783e-11 2 -2.545781779435490e-01 -2.545781779017229e-01 4.18260e-11 5.81639e-10 3 7.743112983619370e-01 7.743112983877929e-01 2.58559e-11 1.77029e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 1.834212202211183e-01 1.834212201954905e-01 2.56278e-11 1.44881e-10 2 -9.508701976801205e-01 -9.508701976853398e-01 5.21927e-12 2.51290e-09 * 3 1.133430862522122e+00 1.133430862523227e+00 1.10534e-12 2.55688e-10 ----------------------------------------------------------------------------------------------------- 11 Pd 1 8.912525172170656e-01 8.912525172131450e-01 3.92053e-12 1.80283e-10 2 -1.111658229759429e-01 -1.111658230273468e-01 5.14039e-11 3.94180e-10 3 1.311772681512210e+00 1.311772681554482e+00 4.22720e-11 6.30480e-11 ----------------------------------------------------------------------------------------------------- 12 Pd 1 6.133135586739471e-01 6.133135586601075e-01 1.38396e-11 1.34878e-10 2 1.875880123789088e-01 1.875880123953857e-01 1.64769e-11 1.28176e-10 3 -3.875717032608612e-01 -3.875717032624630e-01 1.60183e-12 3.85842e-11 ----------------------------------------------------------------------------------------------------- 13 Pd 1 1.156364591235488e+00 1.156364591266562e+00 3.10743e-11 1.61122e-10 2 9.270749930013158e-01 9.270749929831330e-01 1.81828e-11 8.54226e-11 3 -7.582183320798463e-01 -7.582183320879237e-01 8.07732e-12 9.05014e-11 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -8.642488631298416e-01 -8.642488630796578e-01 5.01839e-11 1.44744e-10 2 -8.193608093191052e-01 -8.193608092988856e-01 2.02196e-11 7.82963e-11 3 7.780903879415765e-01 7.780903879333383e-01 8.23819e-12 1.59947e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 5.483888790245847e-01 5.483888790499444e-01 2.53597e-11 8.26580e-11 2 6.380095953024195e-01 6.380095953049326e-01 2.51310e-12 1.92563e-10 3 3.859521191761182e-01 3.859521191461671e-01 2.99511e-11 4.65877e-11 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -2.719917872208799e-01 -2.719917872789099e-01 5.80300e-11 1.11751e-10 2 -4.805590618137546e-01 -4.805590617978872e-01 1.58674e-11 1.03720e-10 3 2.831052580331807e-01 2.831052580164249e-01 1.67558e-11 1.74312e-09 * ----------------------------------------------------------------------------------------------------- 17 Pd 1 1.345672345305077e+00 1.345672345307066e+00 1.98974e-12 2.76027e-10 2 1.265267572183514e+00 1.265267572245930e+00 6.24154e-11 5.90410e-11 3 -3.006578441928813e-01 -3.006578441984921e-01 5.61085e-12 1.61408e-10 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -1.254114432579959e+00 -1.254114432581047e+00 1.08802e-12 2.89570e-09 * 2 -3.586460819923175e-01 -3.586460820066085e-01 1.42910e-11 1.41151e-10 3 -6.260621048355779e-01 -6.260621048533473e-01 1.77695e-11 8.98001e-11 ----------------------------------------------------------------------------------------------------- 19 Pd 1 1.553007036985069e-01 1.553007037380772e-01 3.95703e-11 1.15283e-09 * 2 9.082792409418552e-01 9.082792409658562e-01 2.40010e-11 5.33415e-10 3 -1.203063181437906e+00 -1.203063181436348e+00 1.55764e-12 8.20193e-11 ----------------------------------------------------------------------------------------------------- 20 Pd 1 1.347860129517739e+00 1.347860129502073e+00 1.56664e-11 6.79967e-11 2 4.728584974856987e-01 4.728584975001629e-01 1.44642e-11 2.06016e-10 3 -1.222120762780654e+00 -1.222120762760603e+00 2.00511e-11 1.08873e-10 ----------------------------------------------------------------------------------------------------- 21 Pd 1 -4.738985949047075e-01 -4.738985948382305e-01 6.64770e-11 4.01726e-10 2 7.210868885981393e-01 7.210868885862326e-01 1.19067e-11 8.47258e-11 3 -4.166637617503979e-01 -4.166637617503812e-01 1.67089e-14 2.56684e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 1.412172330751742e+00 1.412172330718982e+00 3.27596e-11 1.72442e-10 2 -1.300878332832226e+00 -1.300878332778256e+00 5.39702e-11 2.83682e-11 3 3.821109533996844e-01 3.821109533772715e-01 2.24129e-11 3.50200e-10 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -8.717656882008972e-01 -8.717656882072161e-01 6.31895e-12 2.83588e-10 2 1.036194699495914e+00 1.036194699498217e+00 2.30327e-12 6.37042e-10 3 -6.591226109786327e-01 -6.591226110104893e-01 3.18566e-11 1.64402e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 5.496655704794056e-01 5.496655704970875e-01 1.76820e-11 1.33687e-10 2 -7.470007489114263e-01 -7.470007488530029e-01 5.84234e-11 1.87170e-10 3 -4.235082337000197e-01 -4.235082336804541e-01 1.95656e-11 3.18788e-10 ----------------------------------------------------------------------------------------------------- 25 Pd 1 8.809507446977667e-01 8.809507447157977e-01 1.80310e-11 3.90861e-11 2 -1.127060134068637e+00 -1.127060134071716e+00 3.07931e-12 1.62717e-10 3 7.075359452903800e-01 7.075359452834918e-01 6.88816e-12 1.41027e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -6.710016362111776e-02 -6.710016363043848e-02 9.32072e-12 2.75718e-10 2 -1.124877491866892e+00 -1.124877491873809e+00 6.91713e-12 1.24325e-09 * 3 -7.384389018772888e-01 -7.384389018825065e-01 5.21772e-12 6.50751e-11 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -7.099037515955960e-01 -7.099037516639440e-01 6.83480e-11 8.10667e-10 2 7.922652737198064e-01 7.922652734778147e-01 2.41992e-10 9.40414e-11 3 -8.335739164549498e-01 -8.335739164966108e-01 4.16610e-11 2.06947e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 9.257983830948920e-01 9.257983830612542e-01 3.36379e-11 2.39133e-10 2 -8.183288171170214e-01 -8.183288170743760e-01 4.26454e-11 3.24773e-10 3 -6.737674698039302e-01 -6.737674699339743e-01 1.30044e-10 3.19705e-10 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -1.583239491810855e+00 -1.583239491871386e+00 6.05318e-11 4.57154e-10 2 2.274421479146433e+00 2.274421479172503e+00 2.60698e-11 1.21956e-09 * 3 1.917920045632367e-01 1.917920045020745e-01 6.11622e-11 1.27083e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -1.289959052554533e+00 -1.289959052538536e+00 1.59968e-11 1.79276e-10 2 -1.203357964687324e+00 -1.203357964676838e+00 1.04852e-11 2.31854e-10 3 -2.696350999059637e-01 -2.696350998882890e-01 1.76748e-11 2.33895e-10 ----------------------------------------------------------------------------------------------------- 31 Pd 1 -4.890078055762293e-01 -4.890078055595034e-01 1.67260e-11 1.41016e-10 2 3.345365007439146e-01 3.345365007059813e-01 3.79332e-11 3.36184e-10 3 -1.410090249989852e-01 -1.410090250025221e-01 3.53687e-12 1.39659e-09 * ----------------------------------------------------------------------------------------------------- 32 Pd 1 3.276744254604496e-01 3.276744254682060e-01 7.75646e-12 3.65639e-10 2 -1.385956199511010e+00 -1.385956199498097e+00 1.29134e-11 8.00118e-11 3 -6.157224908990769e-01 -6.157224908841596e-01 1.49173e-11 2.47910e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 11, direction = 2: |F_model - F_numer| error = ----------------------- = 4.62407e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Ag H Pd | a0 = 3.62562123026 | (Configuration in file "config-AgHPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 H 1 -7.649531448092584e-02 -7.649531446819290e-02 1.27329e-11 2.33845e-10 2 1.467534598802434e-01 1.467534598988131e-01 1.85697e-11 9.34619e-11 3 3.697871846582887e-01 3.697871846526682e-01 5.62050e-12 2.86124e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 4.631667515456732e-01 4.631667515473197e-01 1.64652e-12 6.24997e-11 2 5.721301792756466e-01 5.721301793188200e-01 4.31735e-11 5.85106e-11 3 3.015831957013450e-01 3.015831956753521e-01 2.59929e-11 4.47283e-11 ----------------------------------------------------------------------------------------------------- 3 Ag 1 -2.591775163294114e+00 -2.591775163312337e+00 1.82236e-11 2.53441e-10 2 -1.872264419702625e+00 -1.872264419698445e+00 4.18043e-12 1.15750e-10 3 1.220210108852500e+00 1.220210108862335e+00 9.83547e-12 2.57944e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 2.504378030367995e-01 2.504378030506147e-01 1.38153e-11 3.83455e-08 * 2 4.473619757254286e-01 4.473619757280010e-01 2.57244e-12 4.42967e-10 3 -1.368504479303874e-01 -1.368504479350708e-01 4.68339e-12 1.06905e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 -1.249641346722652e+00 -1.249641346726702e+00 4.04965e-12 4.00644e-11 2 -2.612503864708989e+00 -2.612503864714110e+00 5.12124e-12 3.96367e-10 3 -4.196775673558923e+00 -4.196775673570534e+00 1.16112e-11 2.72811e-10 ----------------------------------------------------------------------------------------------------- 6 Pd 1 1.838826634766174e+00 1.838826634729315e+00 3.68596e-11 8.84346e-11 2 -5.461685642401998e-01 -5.461685642402424e-01 4.26326e-14 1.68607e-11 3 -1.701949260355303e+00 -1.701949260290690e+00 6.46121e-11 2.75659e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 3.643923484684726e+00 3.643923484677600e+00 7.12630e-12 7.37930e-11 2 -1.461445523343369e+00 -1.461445523334687e+00 8.68128e-12 2.71685e-10 3 3.097529160412126e+00 3.097529160408052e+00 4.07363e-12 1.57505e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -4.108156588584128e+00 -4.108156588580838e+00 3.29070e-12 8.12077e-10 2 2.183664539043922e+00 2.183664539316597e+00 2.72675e-10 1.95698e-09 * 3 2.026750706414679e+00 2.026750706402413e+00 1.22666e-11 5.46391e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 -1.584149866961143e-01 -1.584149867345096e-01 3.83953e-11 7.16759e-10 2 -2.368337172924674e-01 -2.368337173096866e-01 1.72193e-11 3.97602e-09 * 3 2.957678509230740e-01 2.957678509596771e-01 3.66031e-11 1.21252e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 6.630216779026261e-01 6.630216779169565e-01 1.43304e-11 3.35762e-10 2 4.396598129818599e-01 4.396598129788096e-01 3.05028e-12 4.83488e-11 3 -2.882273834094091e-01 -2.882273834563054e-01 4.68964e-11 5.00756e-11 ----------------------------------------------------------------------------------------------------- 11 H 1 9.165880695358375e-01 9.165880695133145e-01 2.25230e-11 3.61273e-10 2 -1.250565373013520e+00 -1.250565373017131e+00 3.61089e-12 1.62005e-10 3 1.321626833378361e+00 1.321626833378220e+00 1.41220e-13 3.00927e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 1.174008372601136e-01 1.174008372631963e-01 3.08270e-12 3.03245e-10 2 -8.010352152566013e-01 -8.010352151381214e-01 1.18480e-10 2.16795e-10 3 -3.323410838043062e-01 -3.323410838023345e-01 1.97165e-12 1.69888e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -3.865208155193199e+00 -3.865208155175724e+00 1.74745e-11 4.69922e-11 2 1.640675787771418e-01 1.640675787966185e-01 1.94766e-11 1.02284e-10 3 -2.359769826306520e+00 -2.359769826321643e+00 1.51226e-11 3.56444e-10 ----------------------------------------------------------------------------------------------------- 14 Ag 1 3.911515221926564e+00 3.911515221945350e+00 1.87854e-11 1.47785e-10 2 1.285385985541444e+00 1.285385985550108e+00 8.66418e-12 4.22644e-11 3 -3.583071845249902e+00 -3.583071845233612e+00 1.62901e-11 6.82339e-11 ----------------------------------------------------------------------------------------------------- 15 Ag 1 4.578433323078625e+00 4.578433323077713e+00 9.11271e-13 1.21013e-10 2 2.242860154680971e+00 2.242860154721244e+00 4.02727e-11 1.16593e-10 3 2.787830263739311e+00 2.787830263780982e+00 4.16711e-11 1.94191e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 -4.572525785928866e+00 -4.572525785953932e+00 2.50662e-11 1.18191e-10 2 9.803982870976643e-01 9.803982871098609e-01 1.21966e-11 9.09035e-11 3 4.243720305345446e+00 4.243720305344833e+00 6.13731e-13 3.61462e-11 ----------------------------------------------------------------------------------------------------- 17 Pd 1 1.025439204904307e+00 1.025439204880059e+00 2.42482e-11 3.16296e-11 2 9.898245932480813e-01 9.898245932333856e-01 1.46957e-11 7.17277e-11 3 -2.354752740648152e-01 -2.354752740879244e-01 2.31092e-11 1.17333e-10 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -3.223830988474063e+00 -3.223830988489718e+00 1.56559e-11 1.32475e-10 2 -7.072194474624085e-01 -7.072194474469987e-01 1.54098e-11 3.38601e-09 * 3 -4.430960984991772e+00 -4.430960984878848e+00 1.12925e-10 2.11565e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 -1.091297125839491e-01 -1.091297125773503e-01 6.59882e-12 5.76760e-11 2 -2.418233670816946e+00 -2.418233670808586e+00 8.35954e-12 2.61648e-11 3 8.794547109005870e-01 8.794547108921422e-01 8.44480e-12 1.68032e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 -1.013845111924839e+00 -1.013845111918685e+00 6.15463e-12 3.71187e-10 2 7.697522691600069e-01 7.697522691707783e-01 1.07714e-11 4.68765e-11 3 9.423225266741279e-02 9.423225269048834e-02 2.30755e-11 1.13271e-10 ----------------------------------------------------------------------------------------------------- 21 H 1 -7.287463388501679e-01 -7.287463387857392e-01 6.44287e-11 3.03012e-07 * 2 5.126996089620162e-01 5.126996089493019e-01 1.27143e-11 7.06384e-11 3 1.637783752979582e-01 1.637783752919703e-01 5.98785e-12 4.82865e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -3.905985601960437e-01 -3.905985601868180e-01 9.22573e-12 1.69002e-09 * 2 1.156781627363121e-01 1.156781627336551e-01 2.65696e-12 9.87582e-09 * 3 4.801482670676911e-01 4.801482670752407e-01 7.54957e-12 1.34308e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -4.641024647484945e-01 -4.641024647631147e-01 1.46202e-11 1.76048e-10 2 4.856722042345202e-01 4.856722042113356e-01 2.31846e-11 8.72839e-11 3 -3.357776312136503e-01 -3.357776312159474e-01 2.29705e-12 7.99221e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 4.204464332125492e+00 4.204464332137933e+00 1.24407e-11 2.43373e-10 2 -8.026329514262083e-01 -8.026329515146576e-01 8.84494e-11 2.40862e-10 3 2.676783733315864e+00 2.676783733266375e+00 4.94889e-11 6.52852e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 7.600741388313412e-01 7.600741388399790e-01 8.63776e-12 2.37766e-10 2 3.869816871352236e-01 3.869816871345282e-01 6.95388e-13 2.20802e-10 3 -3.217269583725584e-03 -3.217269594397971e-03 1.06724e-11 1.61140e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -1.213110538637208e+00 -1.213110538621469e+00 1.57385e-11 2.53979e-11 2 1.207328050280739e+00 1.207328050302580e+00 2.18412e-11 1.80383e-10 3 -1.748786887556963e+00 -1.748786887546683e+00 1.02798e-11 8.65115e-11 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -2.819494982732516e+00 -2.819494982727981e+00 4.53504e-12 2.88209e-11 2 -6.292782873885172e-01 -6.292782873377093e-01 5.08079e-11 2.26777e-09 * 3 2.525825914798371e+00 2.525825914779370e+00 1.90012e-11 5.32457e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 1.011494195841569e+00 1.011494195809011e+00 3.25586e-11 1.66498e-11 2 -5.957276180895202e-01 -5.957276180860628e-01 3.45746e-12 4.42582e-11 3 -7.298228267779848e-01 -7.298228267832604e-01 5.27556e-12 1.43501e-10 ----------------------------------------------------------------------------------------------------- 29 Pd 1 2.946600992897589e+00 2.946600992923043e+00 2.54543e-11 6.88755e-10 2 1.907976132367010e+00 1.907976132343955e+00 2.30551e-11 1.45672e-10 3 -2.044698897498282e+00 -2.044698897482891e+00 1.53908e-11 1.72560e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -8.523211644550139e-01 -8.523211644422664e-01 1.27476e-11 5.66751e-08 * 2 -1.131856475223897e+00 -1.131856475266462e+00 4.25648e-11 3.16301e-10 3 4.287275224745254e-02 4.287275224666746e-02 7.85080e-13 7.20762e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -9.138484208074961e-01 -9.138484208298000e-01 2.23039e-11 7.57492e-11 2 1.965299938523075e-01 1.965299938616341e-01 9.32660e-12 1.20458e-10 3 -8.519750615293389e-01 -8.519750615190581e-01 1.02808e-11 6.30280e-11 ----------------------------------------------------------------------------------------------------- 32 Pd 1 2.019858955972351e+00 2.019858955976523e+00 4.17222e-12 2.21485e-10 2 3.104045298473085e-02 3.104045304800656e-02 6.32757e-11 6.34527e-10 3 4.517987381108142e-01 4.517987381594042e-01 4.85901e-11 1.92060e-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 = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 3.31722e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.04002e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 1.04002e-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.