!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Hale_Wong_pairHybrid_PdAgH__MO_104806802344_004 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 2.764525625505722e-01 2.764525625814823e-01 3.09102e-11 2.79871e-10 2 -1.165199001541465e-03 -1.165199101172038e-03 9.96306e-11 1.74191e-10 3 -3.130252614225703e-01 -3.130252615015902e-01 7.90199e-11 3.19535e-10 ----------------------------------------------------------------------------------------------------- 2 Ag 1 -4.250090870706970e-01 -4.250090870349249e-01 3.57721e-11 3.29810e-10 2 4.103540091176071e-01 4.103540091317244e-01 1.41174e-11 8.23798e-11 3 7.018442573800905e-01 7.018442573560452e-01 2.40453e-11 2.75323e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 2.538974313644200e+00 2.538974313827696e+00 1.83496e-10 4.00390e-10 2 2.072213512889793e-01 2.072213512839046e-01 5.07477e-12 8.58304e-10 3 -1.947688274787097e+00 -1.947688274774564e+00 1.25333e-11 7.12019e-11 ----------------------------------------------------------------------------------------------------- 4 Ag 1 5.376752384593071e-01 5.376752385094375e-01 5.01305e-11 2.41203e-10 2 5.594828180696639e-01 5.594828179041714e-01 1.65493e-10 2.77545e-10 3 5.501988904097497e-01 5.501988903828280e-01 2.69217e-11 9.52721e-11 ----------------------------------------------------------------------------------------------------- 5 Ag 1 1.750331715909197e-01 1.750331715899373e-01 9.82409e-13 3.28582e-10 2 2.492189255644829e-01 2.492189255674807e-01 2.99785e-12 7.88429e-10 3 5.878279947680194e-01 5.878279947861154e-01 1.80960e-11 3.98143e-08 * ----------------------------------------------------------------------------------------------------- 6 Ag 1 -6.984485705022339e-01 -6.984485705509208e-01 4.86869e-11 7.02304e-11 2 4.671725725513685e-01 4.671725725110377e-01 4.03308e-11 5.68727e-11 3 4.613380015217639e-01 4.613380014859863e-01 3.57775e-11 7.94848e-11 ----------------------------------------------------------------------------------------------------- 7 Ag 1 5.131187237719177e-01 5.131187238569451e-01 8.50274e-11 1.29128e-10 2 -2.247081107130048e+00 -2.247081107127944e+00 2.10365e-12 4.32857e-10 3 -2.487776321023939e+00 -2.487776321020996e+00 2.94298e-12 8.81055e-08 * ----------------------------------------------------------------------------------------------------- 8 Ag 1 -1.694353666205667e+00 -1.694353666129724e+00 7.59433e-11 2.16852e-10 2 -1.335090258588232e+00 -1.335090258522577e+00 6.56548e-11 6.57612e-10 3 -6.867942132598648e-01 -6.867942132455513e-01 1.43134e-11 6.42215e-09 * ----------------------------------------------------------------------------------------------------- 9 Ag 1 -1.182269628310752e+00 -1.182269628318148e+00 7.39608e-12 5.77439e-10 2 -2.261079310080802e+00 -2.261079310114706e+00 3.39040e-11 2.40546e-10 3 -2.335036075565266e+00 -2.335036075576651e+00 1.13847e-11 8.86606e-11 ----------------------------------------------------------------------------------------------------- 10 Ag 1 -6.248380460381564e-01 -6.248380459764808e-01 6.16756e-11 1.95291e-07 * 2 1.850271710612964e+00 1.850271710687754e+00 7.47895e-11 1.81133e-09 3 -1.676922409447714e+00 -1.676922409425232e+00 2.24814e-11 1.48371e-10 ----------------------------------------------------------------------------------------------------- 11 Ag 1 1.621087853186760e-01 1.621087851653004e-01 1.53376e-10 1.16476e-10 2 -1.916333612156000e+00 -1.916333612195957e+00 3.99567e-11 5.67943e-10 3 2.216201568382361e+00 2.216201568307344e+00 7.50178e-11 1.68909e-10 ----------------------------------------------------------------------------------------------------- 12 Ag 1 3.473395836833320e-02 3.473395828736857e-02 8.09646e-11 4.79854e-11 2 1.655484727738604e+00 1.655484727651255e+00 8.73497e-11 8.04226e-11 3 1.404497191446673e+00 1.404497191389722e+00 5.69516e-11 3.46091e-10 ----------------------------------------------------------------------------------------------------- 13 Ag 1 -9.524378715986477e-01 -9.524378717038541e-01 1.05206e-10 4.41031e-10 2 -2.272728807296062e+00 -2.272728807310781e+00 1.47189e-11 3.41106e-10 3 -3.083511704041282e+00 -3.083511704072509e+00 3.12266e-11 3.13043e-11 ----------------------------------------------------------------------------------------------------- 14 Ag 1 2.436102054191119e-01 2.436102054202843e-01 1.17237e-12 3.99760e-10 2 8.127306547826245e-01 8.127306547740610e-01 8.56348e-12 1.39498e-10 3 -2.070226648100692e-01 -2.070226647919797e-01 1.80895e-11 2.93018e-10 ----------------------------------------------------------------------------------------------------- 15 Ag 1 2.919810029146392e+00 2.919810029162449e+00 1.60578e-11 3.52932e-10 2 -2.635056193189687e-01 -2.635056192255781e-01 9.33906e-11 3.07003e-10 3 1.773190789014113e+00 1.773190789013951e+00 1.61648e-13 4.49934e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 1.200779940727429e+00 1.200779940715244e+00 1.21854e-11 7.82407e-11 2 2.245306766885478e+00 2.245306766885718e+00 2.40252e-13 3.13962e-11 3 1.549749613922208e+00 1.549749613974432e+00 5.22233e-11 9.11888e-11 ----------------------------------------------------------------------------------------------------- 17 Ag 1 -1.987966465853941e+00 -1.987966465823239e+00 3.07028e-11 2.71389e-10 2 4.948588159068974e-02 4.948588160115658e-02 1.04668e-11 1.02912e-10 3 2.146474946193851e+00 2.146474946183072e+00 1.07794e-11 9.40417e-11 ----------------------------------------------------------------------------------------------------- 18 Ag 1 7.705888462104750e-01 7.705888462125907e-01 2.11575e-12 6.28750e-10 2 7.829165576733028e-01 7.829165576762337e-01 2.93088e-12 2.25140e-10 3 2.665561257567630e-01 2.665561258066860e-01 4.99230e-11 3.43319e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 1.353035249801018e-01 1.353035250300786e-01 4.99768e-11 6.65237e-11 2 6.861909512151609e-01 6.861909512105038e-01 4.65716e-12 5.21444e-10 3 -7.214756187885555e-01 -7.214756188101803e-01 2.16248e-11 7.17517e-10 ----------------------------------------------------------------------------------------------------- 20 Ag 1 7.415849169346538e-01 7.415849168852210e-01 4.94328e-11 2.95504e-10 2 1.374302207994284e-01 1.374302207715856e-01 2.78428e-11 2.40084e-10 3 -7.462944954548951e-01 -7.462944954399722e-01 1.49230e-11 4.89572e-10 ----------------------------------------------------------------------------------------------------- 21 Ag 1 -1.195681720097708e+00 -1.195681720089374e+00 8.33444e-12 5.31815e-10 2 2.790396934215887e-01 2.790396934329913e-01 1.14027e-11 1.67916e-10 3 9.223580745552473e-01 9.223580746096626e-01 5.44153e-11 1.35922e-09 ----------------------------------------------------------------------------------------------------- 22 Ag 1 3.053046154894424e-01 3.053046154882467e-01 1.19577e-12 2.08405e-10 2 2.207232580109682e+00 2.207232580059140e+00 5.05427e-11 6.54237e-10 3 2.377241048380152e+00 2.377241048365720e+00 1.44311e-11 1.42928e-10 ----------------------------------------------------------------------------------------------------- 23 Ag 1 -6.082434747338641e-01 -6.082434747346176e-01 7.53508e-13 1.55478e-10 2 5.061431536694742e-01 5.061431536654273e-01 4.04687e-12 1.80744e-11 3 -5.442094996495273e-01 -5.442094996447221e-01 4.80516e-12 1.05530e-10 ----------------------------------------------------------------------------------------------------- 24 Ag 1 9.230334961071751e-03 9.230334914981288e-03 4.60905e-11 2.05240e-10 2 1.185963982412716e-01 1.185963982123486e-01 2.89229e-11 1.14937e-10 3 -8.180475428703866e-01 -8.180475428687366e-01 1.65001e-12 5.39198e-11 ----------------------------------------------------------------------------------------------------- 25 Ag 1 -7.942007231160173e-01 -7.942007228591629e-01 2.56854e-10 5.36292e-10 2 -8.591028045028296e-01 -8.591028048637327e-01 3.60903e-10 1.33972e-09 3 -2.827580197175280e-01 -2.827580212135054e-01 1.49598e-09 7.15692e-08 * ----------------------------------------------------------------------------------------------------- 26 Ag 1 -1.077479835044708e+00 -1.077479835100965e+00 5.62566e-11 3.25339e-10 2 1.733738136365458e+00 1.733738136221238e+00 1.44220e-10 1.10821e-09 3 -2.083372051915953e+00 -2.083372051902922e+00 1.30305e-11 2.07081e-09 * ----------------------------------------------------------------------------------------------------- 27 Ag 1 1.306750561231823e+00 1.306750561279386e+00 4.75628e-11 9.81375e-11 2 -3.772041588692742e+00 -3.772041588724262e+00 3.15201e-11 5.48921e-11 3 1.649988607768591e+00 1.649988607642726e+00 1.25865e-10 2.64691e-10 ----------------------------------------------------------------------------------------------------- 28 Ag 1 -1.138052668231875e+00 -1.138052668228342e+00 3.53362e-12 1.18425e-10 2 1.146107615233892e+00 1.146107614665258e+00 5.68633e-10 4.24452e-09 * 3 -1.838648178640740e-01 -1.838648170805419e-01 7.83532e-10 4.17185e-09 * ----------------------------------------------------------------------------------------------------- 29 Ag 1 -2.743402022469095e-01 -2.743402022688764e-01 2.19669e-11 1.63137e-09 2 -8.518212748911923e-01 -8.518212749717335e-01 8.05412e-11 1.65182e-10 3 9.852422467120135e-01 9.852422467776923e-01 6.56788e-11 3.03152e-10 ----------------------------------------------------------------------------------------------------- 30 Ag 1 -5.668147508106063e-01 -5.668147508064995e-01 4.10683e-12 1.05745e-09 2 -3.607332383474338e-02 -3.607332384970459e-02 1.49612e-11 3.16256e-09 * 3 -5.184823346567869e-01 -5.184823347445732e-01 8.77862e-11 1.51536e-10 ----------------------------------------------------------------------------------------------------- 31 Ag 1 1.952888457337172e-01 1.952888457401900e-01 6.47288e-12 7.77814e-10 2 -1.135202642511180e+00 -1.135202642530342e+00 1.91622e-11 2.44605e-10 3 1.096160357194949e-01 1.096160355997430e-01 1.19752e-10 4.54721e-09 * ----------------------------------------------------------------------------------------------------- 32 Ag 1 1.153788135323642e+00 1.153788135165229e+00 1.58412e-10 1.98107e-10 2 8.471008230726234e-01 8.471008230909438e-01 1.83205e-11 5.78966e-10 3 9.339559133444163e-01 9.339559134116409e-01 6.72246e-11 6.21989e-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 = 1, direction = 2: |F_model - F_numer| error = --------------------------------- = 8.55052e-08 max{(|F_model|+|F_numer|)/2, 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 -1.662840999517657e-02 -1.662841000802087e-02 1.28443e-11 1.87637e-10 2 -5.248222219383889e-01 -5.248222219397642e-01 1.37534e-12 4.80348e-10 3 -5.704324275295983e-01 -5.704324275167505e-01 1.28478e-11 3.85928e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 -7.518940314345838e-01 -7.518940314165982e-01 1.79856e-11 7.37473e-11 2 9.522579656678478e-01 9.522579657408424e-01 7.29946e-11 5.85292e-10 3 -8.132931829211625e-01 -8.132931828941558e-01 2.70067e-11 3.45603e-10 ----------------------------------------------------------------------------------------------------- 3 H 1 -6.694038557422241e-01 -6.694038557382147e-01 4.00935e-12 1.86193e-10 2 -1.168560688528123e+00 -1.168560688541341e+00 1.32185e-11 2.72708e-10 3 6.459243887610173e-01 6.459243887519114e-01 9.10594e-12 7.48049e-11 ----------------------------------------------------------------------------------------------------- 4 H 1 -2.897657183838228e-01 -2.897657183861917e-01 2.36894e-12 5.42459e-11 2 6.838422411252824e-01 6.838422411702585e-01 4.49761e-11 5.20740e-11 3 7.284145134109085e-01 7.284145134135609e-01 2.65243e-12 1.05616e-10 ----------------------------------------------------------------------------------------------------- 5 H 1 -1.242063672617072e+00 -1.242063672608856e+00 8.21632e-12 3.94100e-11 2 -8.445937514864419e-01 -8.445937514889338e-01 2.49190e-12 1.09794e-07 * 3 -8.792009405792628e-01 -8.792009405885647e-01 9.30189e-12 1.44596e-10 ----------------------------------------------------------------------------------------------------- 6 H 1 5.626288027189119e-01 5.626288027421398e-01 2.32279e-11 1.45014e-10 2 1.850323763037696e+00 1.850323763038087e+00 3.91021e-13 2.06646e-11 3 -1.560911393548496e+00 -1.560911393528596e+00 1.99003e-11 2.31755e-11 ----------------------------------------------------------------------------------------------------- 7 H 1 8.358533845054060e-01 8.358533845091626e-01 3.75655e-12 1.07166e-10 2 -1.262812280154996e+00 -1.262812280149724e+00 5.27201e-12 9.36444e-11 3 2.425948703881454e+00 2.425948703883136e+00 1.68177e-12 5.93405e-11 ----------------------------------------------------------------------------------------------------- 8 H 1 -1.267154276164142e+00 -1.267154276159993e+00 4.14890e-12 1.52760e-10 2 2.717164737836764e+00 2.717164737842071e+00 5.30642e-12 1.55254e-10 3 -2.597580579439764e+00 -2.597580579422019e+00 1.77449e-11 1.27421e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 -8.706720351586955e-01 -8.706720351493044e-01 9.39115e-12 4.44087e-11 2 -1.319579375394217e+00 -1.319579375375992e+00 1.82252e-11 3.31180e-10 3 -3.361628445573488e-01 -3.361628445525928e-01 4.75608e-12 3.32526e-11 ----------------------------------------------------------------------------------------------------- 10 H 1 2.768829932297027e+00 2.768829932284486e+00 1.25406e-11 6.56740e-10 2 4.740416605050525e-01 4.740416605187994e-01 1.37469e-11 4.46211e-11 3 -2.046838068344740e+00 -2.046838068335959e+00 8.78098e-12 1.96250e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 1.276152423576585e+00 1.276152423587439e+00 1.08535e-11 4.01957e-10 2 -5.637875466931084e-01 -5.637875466666326e-01 2.64758e-11 8.02021e-11 3 7.721081135758824e-01 7.721081135764353e-01 5.52891e-13 1.29865e-10 ----------------------------------------------------------------------------------------------------- 12 H 1 -1.772045179436449e+00 -1.772045179418378e+00 1.80711e-11 8.43980e-11 2 1.080510103386278e+00 1.080510103380456e+00 5.82201e-12 3.91591e-11 3 2.653802021166485e+00 2.653802021174910e+00 8.42482e-12 8.87459e-11 ----------------------------------------------------------------------------------------------------- 13 H 1 -5.679243794393161e-01 -5.679243794114021e-01 2.79140e-11 1.05346e-09 * 2 -1.021985357068541e-01 -1.021985357164769e-01 9.62275e-12 1.69006e-10 3 -1.345384079098516e+00 -1.345384079077774e+00 2.07425e-11 2.43188e-11 ----------------------------------------------------------------------------------------------------- 14 H 1 8.074045272075524e-01 8.074045272122891e-01 4.73666e-12 2.55293e-10 2 -1.186024521884648e-01 -1.186024521861266e-01 2.33820e-12 6.55302e-10 3 -7.112145241654280e-01 -7.112145241559358e-01 9.49218e-12 1.56653e-10 ----------------------------------------------------------------------------------------------------- 15 H 1 2.120284773213033e+00 2.120284773192295e+00 2.07376e-11 2.58167e-11 2 9.857288542682793e-01 9.857288542461233e-01 2.21559e-11 2.27073e-10 3 6.613294502124915e-01 6.613294502213132e-01 8.82172e-12 2.18985e-10 ----------------------------------------------------------------------------------------------------- 16 H 1 -1.686605349321583e+00 -1.686605349319190e+00 2.39253e-12 1.83358e-10 2 3.266491360472517e-01 3.266491361424589e-01 9.52072e-11 2.49089e-10 3 1.503353336665231e+00 1.503353336679051e+00 1.38207e-11 1.31017e-10 ----------------------------------------------------------------------------------------------------- 17 H 1 -5.858527227935275e-01 -5.858527227965867e-01 3.05922e-12 3.69904e-10 2 -1.154869676102509e+00 -1.154869676102632e+00 1.23679e-13 1.01968e-10 3 -1.828129041756375e-01 -1.828129041644281e-01 1.12095e-11 4.81376e-11 ----------------------------------------------------------------------------------------------------- 18 H 1 2.633291974094243e+00 2.633291974078717e+00 1.55258e-11 2.55728e-10 2 6.547901020182401e-01 6.547901020022963e-01 1.59438e-11 6.74421e-11 3 -1.528659999796081e+00 -1.528659999792298e+00 3.78342e-12 3.65583e-11 ----------------------------------------------------------------------------------------------------- 19 H 1 -1.680040710657108e+00 -1.680040710669364e+00 1.22562e-11 1.40223e-10 2 -1.905412179289113e+00 -1.905412179304718e+00 1.56057e-11 1.94720e-11 3 1.566905868274830e-01 1.566905868980681e-01 7.05852e-11 7.99002e-10 ----------------------------------------------------------------------------------------------------- 20 H 1 -8.841773955790332e-01 -8.841773955838160e-01 4.78284e-12 2.05479e-10 2 -3.520051840747282e-02 -3.520051840374171e-02 3.73111e-12 5.61981e-11 3 1.477155469157660e+00 1.477155469163127e+00 5.46696e-12 2.80461e-09 * ----------------------------------------------------------------------------------------------------- 21 H 1 -6.909613731487737e-01 -6.909613731427314e-01 6.04228e-12 1.70539e-10 2 -4.653842894895833e+00 -4.653842894863345e+00 3.24878e-11 1.33795e-10 3 1.863991486040072e+00 1.863991486048634e+00 8.56115e-12 1.45327e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 3.205412735233509e+00 3.205412735247981e+00 1.44724e-11 5.44645e-10 2 -1.051531827644496e+00 -1.051531827662793e+00 1.82967e-11 8.07055e-10 3 -2.848425026075000e-01 -2.848425025855342e-01 2.19658e-11 1.89864e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -3.162336414824959e-01 -3.162336415289199e-01 4.64240e-11 3.54686e-10 2 2.473149089075241e-01 2.473149089485433e-01 4.10192e-11 2.38470e-09 * 3 -2.261355508593088e-01 -2.261355508578002e-01 1.50857e-12 4.92443e-11 ----------------------------------------------------------------------------------------------------- 24 H 1 1.323982341553424e+00 1.323982341550252e+00 3.17169e-12 1.48512e-10 2 2.327652243500929e+00 2.327652243497738e+00 3.19078e-12 2.17616e-10 3 1.145690848747094e+00 1.145690848722842e+00 2.42515e-11 1.32474e-10 ----------------------------------------------------------------------------------------------------- 25 H 1 -3.191398873238240e-01 -3.191398873693368e-01 4.55128e-11 1.06553e-10 2 5.728270306412508e-01 5.728270306152433e-01 2.60075e-11 3.74893e-11 3 -4.125617688355598e-01 -4.125617688297074e-01 5.85243e-12 1.43799e-10 ----------------------------------------------------------------------------------------------------- 26 H 1 -9.481666678332703e-01 -9.481666678307386e-01 2.53175e-12 2.51545e-10 2 1.730427242661845e-01 1.730427243037269e-01 3.75424e-11 5.22900e-10 3 -3.484104023607407e+00 -3.484104023587231e+00 2.01759e-11 3.74693e-10 ----------------------------------------------------------------------------------------------------- 27 H 1 -2.277386836974812e+00 -2.277386836963405e+00 1.14069e-11 9.16143e-11 2 -2.240832669417509e+00 -2.240832669413121e+00 4.38760e-12 2.38078e-10 3 5.350860663027498e-01 5.350860662921453e-01 1.06045e-11 7.20093e-11 ----------------------------------------------------------------------------------------------------- 28 H 1 -6.687344959303565e-01 -6.687344959126861e-01 1.76704e-11 5.17871e-11 2 -9.174179682298245e-02 -9.174179682438885e-02 1.40640e-12 6.92954e-10 3 6.545084635260929e-01 6.545084635379755e-01 1.18826e-11 7.69777e-10 ----------------------------------------------------------------------------------------------------- 29 H 1 -2.384733764001675e+00 -2.384733764025670e+00 2.39950e-11 4.34430e-10 2 1.447444808011190e+00 1.447444807991499e+00 1.96914e-11 5.79210e-11 3 -8.166038325249039e-01 -8.166038325185232e-01 6.38067e-12 6.00268e-11 ----------------------------------------------------------------------------------------------------- 30 H 1 -3.845977364420251e-02 -3.845977365064819e-02 6.44568e-12 1.99457e-10 2 8.447055527025160e-01 8.447055526852044e-01 1.73116e-11 1.45556e-10 3 -1.010380971279353e+00 -1.010380971282639e+00 3.28648e-12 2.82850e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 3.268369377812293e-01 3.268369377861859e-01 4.95659e-12 6.73017e-11 2 -2.781302293870688e-01 -2.781302294287153e-01 4.16465e-11 5.20319e-10 3 1.878024259022954e+00 1.878024259075280e+00 5.23257e-11 2.86342e-10 ----------------------------------------------------------------------------------------------------- 32 H 1 4.067366344881225e+00 4.067366344879085e+00 2.13962e-12 1.96593e-10 2 1.978222812135290e+00 1.978222812117287e+00 1.80025e-11 2.25539e-09 * 3 1.705091886572490e+00 1.705091886533241e+00 3.92490e-11 5.65270e-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 = --------------------------------- = 7.72431e-10 max{(|F_model|+|F_numer|)/2, 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 8.046813184363970e-01 3.35340e-11 2.81990e-10 2 8.517571994117155e-01 8.517571993679843e-01 4.37311e-11 2.99876e-09 * 3 8.544443919868628e-01 8.544443919898642e-01 3.00138e-12 2.96156e-10 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -5.968893203815350e-01 -5.968893202976838e-01 8.38511e-11 1.85731e-10 2 -1.143007645562319e+00 -1.143007645562027e+00 2.92655e-13 9.21816e-11 3 5.101550660592391e-01 5.101550660723172e-01 1.30781e-11 1.65621e-10 ----------------------------------------------------------------------------------------------------- 3 Pd 1 2.930819785694459e-01 2.930819785898198e-01 2.03739e-11 1.29389e-11 2 1.423195918381497e+00 1.423195918374687e+00 6.80989e-12 1.71107e-10 3 3.732313742986808e-01 3.732313742973393e-01 1.34148e-12 7.49308e-10 ----------------------------------------------------------------------------------------------------- 4 Pd 1 6.604806227673211e-01 6.604806227809991e-01 1.36779e-11 5.11170e-11 2 -5.190856349782439e-01 -5.190856350270252e-01 4.87813e-11 4.82058e-10 3 4.617325200247088e-01 4.617325201584704e-01 1.33762e-10 2.22521e-10 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -6.461593149015624e-01 -6.461593149033659e-01 1.80345e-12 2.82204e-10 2 1.409878034368368e+00 1.409878034381253e+00 1.28850e-11 1.98495e-10 3 9.340562925983076e-01 9.340562926040051e-01 5.69755e-12 2.13367e-10 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -1.263866594395843e+00 -1.263866594389998e+00 5.84532e-12 2.10746e-10 2 -9.720900749123462e-02 -9.720900751493623e-02 2.37016e-11 3.59205e-10 3 9.543834444903847e-01 9.543834444697803e-01 2.06044e-11 1.47311e-10 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -7.136629672169537e-01 -7.136629672163770e-01 5.76650e-13 1.07027e-10 2 1.059618995237136e+00 1.059618995229529e+00 7.60680e-12 2.33548e-10 3 5.368961974149307e-01 5.368961973899362e-01 2.49945e-11 1.05564e-09 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -1.785488173800470e+00 -1.785488173869316e+00 6.88458e-11 4.54334e-10 2 -1.860090771645512e+00 -1.860090771524608e+00 1.20903e-10 9.94509e-11 3 -1.303865358716589e+00 -1.303865358713858e+00 2.73070e-12 7.74896e-11 ----------------------------------------------------------------------------------------------------- 9 Pd 1 7.852166827735676e-01 7.852166827588790e-01 1.46886e-11 3.75685e-11 2 -2.545781779435489e-01 -2.545781779869977e-01 4.34489e-11 9.10918e-11 3 7.743112983619370e-01 7.743112982788678e-01 8.30692e-11 1.65389e-10 ----------------------------------------------------------------------------------------------------- 10 Pd 1 1.834212202211184e-01 1.834212202897513e-01 6.86330e-11 1.64889e-10 2 -9.508701976801208e-01 -9.508701976855899e-01 5.46907e-12 2.43697e-09 * 3 1.133430862522122e+00 1.133430862590446e+00 6.83247e-11 2.56512e-10 ----------------------------------------------------------------------------------------------------- 11 Pd 1 8.912525172170658e-01 8.912525172090559e-01 8.00993e-12 1.37203e-10 2 -1.111658229759432e-01 -1.111658229273422e-01 4.86009e-11 8.74698e-11 3 1.311772681512210e+00 1.311772681500324e+00 1.18865e-11 2.16027e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 6.133135586739470e-01 6.133135586716367e-01 2.31026e-12 1.41103e-10 2 1.875880123789088e-01 1.875880123508367e-01 2.80720e-11 1.82471e-10 3 -3.875717032608613e-01 -3.875717032496728e-01 1.11884e-11 2.99352e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 1.156364591235488e+00 1.156364591118225e+00 1.17264e-10 3.95661e-10 2 9.270749930013157e-01 9.270749930088263e-01 7.51066e-12 4.73487e-10 3 -7.582183320798452e-01 -7.582183321147317e-01 3.48864e-11 1.50564e-10 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -8.642488631298418e-01 -8.642488631336308e-01 3.78897e-12 8.46449e-10 2 -8.193608093191050e-01 -8.193608092926702e-01 2.64349e-11 5.57024e-10 3 7.780903879415765e-01 7.780903878795186e-01 6.20579e-11 1.56688e-10 ----------------------------------------------------------------------------------------------------- 15 Pd 1 5.483888790245850e-01 5.483888790601662e-01 3.55812e-11 1.14757e-10 2 6.380095953024193e-01 6.380095953142583e-01 1.18390e-11 5.68634e-10 3 3.859521191761182e-01 3.859521192160335e-01 3.99153e-11 3.94512e-10 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -2.719917872208797e-01 -2.719917875232614e-01 3.02382e-10 1.04305e-09 2 -4.805590618137546e-01 -4.805590618542806e-01 4.05260e-11 2.36140e-10 3 2.831052580331808e-01 2.831052579743787e-01 5.88021e-11 1.43586e-09 * ----------------------------------------------------------------------------------------------------- 17 Pd 1 1.345672345305077e+00 1.345672345297096e+00 7.98073e-12 2.28787e-10 2 1.265267572183514e+00 1.265267572193252e+00 9.73777e-12 3.08114e-10 3 -3.006578441928813e-01 -3.006578441093933e-01 8.34880e-11 2.02547e-10 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -1.254114432579959e+00 -1.254114432545906e+00 3.40525e-11 2.58915e-10 2 -3.586460819923175e-01 -3.586460820045429e-01 1.22254e-11 4.49877e-10 3 -6.260621048355780e-01 -6.260621048630681e-01 2.74901e-11 3.08501e-10 ----------------------------------------------------------------------------------------------------- 19 Pd 1 1.553007036985068e-01 1.553007037273275e-01 2.88206e-11 3.54136e-10 2 9.082792409418550e-01 9.082792409359446e-01 5.91038e-12 7.58248e-09 * 3 -1.203063181437905e+00 -1.203063181464897e+00 2.69913e-11 7.85197e-10 ----------------------------------------------------------------------------------------------------- 20 Pd 1 1.347860129517739e+00 1.347860129496231e+00 2.15086e-11 9.81442e-11 2 4.728584974856987e-01 4.728584974891279e-01 3.42920e-12 2.65344e-10 3 -1.222120762780654e+00 -1.222120762768971e+00 1.16831e-11 1.57668e-10 ----------------------------------------------------------------------------------------------------- 21 Pd 1 -4.738985949047075e-01 -4.738985949010118e-01 3.69571e-12 2.72065e-11 2 7.210868885981392e-01 7.210868886088752e-01 1.07360e-11 3.21856e-10 3 -4.166637617503981e-01 -4.166637617146444e-01 3.57537e-11 2.77700e-10 ----------------------------------------------------------------------------------------------------- 22 Pd 1 1.412172330751742e+00 1.412172330717097e+00 3.46450e-11 2.17315e-09 * 2 -1.300878332832226e+00 -1.300878332844397e+00 1.21716e-11 7.26696e-11 3 3.821109533996845e-01 3.821109533738370e-01 2.58475e-11 5.44080e-09 * ----------------------------------------------------------------------------------------------------- 23 Pd 1 -8.717656882008972e-01 -8.717656882021230e-01 1.22580e-12 4.90240e-10 2 1.036194699495914e+00 1.036194699592891e+00 9.69775e-11 5.04145e-10 3 -6.591226109786327e-01 -6.591226109723193e-01 6.31339e-12 7.19213e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 5.496655704794059e-01 5.496655704768121e-01 2.59381e-12 9.47638e-11 2 -7.470007489114265e-01 -7.470007488900797e-01 2.13468e-11 1.71728e-10 3 -4.235082337000198e-01 -4.235082337308087e-01 3.07889e-11 2.98125e-10 ----------------------------------------------------------------------------------------------------- 25 Pd 1 8.809507446977666e-01 8.809507446987966e-01 1.03006e-12 7.64655e-11 2 -1.127060134068637e+00 -1.127060134057763e+00 1.08742e-11 2.02562e-10 3 7.075359452903800e-01 7.075359452912380e-01 8.57980e-13 2.33596e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -6.710016362111787e-02 -6.710016364371794e-02 2.26001e-11 4.50413e-10 2 -1.124877491866892e+00 -1.124877491824617e+00 4.22744e-11 3.80988e-10 3 -7.384389018772892e-01 -7.384389018558688e-01 2.14204e-11 1.97476e-10 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -7.099037515955963e-01 -7.099037517770430e-01 1.81447e-10 2.58884e-10 2 7.922652737198066e-01 7.922652734831739e-01 2.36633e-10 4.43584e-10 3 -8.335739164549500e-01 -8.335739164879210e-01 3.29710e-11 2.30875e-10 ----------------------------------------------------------------------------------------------------- 28 Pd 1 9.257983830948922e-01 9.257983829475707e-01 1.47321e-10 3.98027e-10 2 -8.183288171170214e-01 -8.183288170819555e-01 3.50660e-11 1.54491e-11 3 -6.737674698039300e-01 -6.737674697945112e-01 9.41880e-12 1.05275e-09 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -1.583239491810854e+00 -1.583239491755197e+00 5.56577e-11 2.89332e-10 2 2.274421479146433e+00 2.274421479140795e+00 5.63771e-12 1.01120e-09 3 1.917920045632366e-01 1.917920046309947e-01 6.77581e-11 2.26974e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -1.289959052554533e+00 -1.289959052574065e+00 1.95322e-11 1.86261e-10 2 -1.203357964687324e+00 -1.203357964728062e+00 4.07385e-11 1.93205e-10 3 -2.696350999059636e-01 -2.696350998552914e-01 5.06722e-11 1.81611e-09 * ----------------------------------------------------------------------------------------------------- 31 Pd 1 -4.890078055762294e-01 -4.890078055958223e-01 1.95929e-11 4.07098e-10 2 3.345365007439146e-01 3.345365007082393e-01 3.56752e-11 4.09797e-10 3 -1.410090249989853e-01 -1.410090250084220e-01 9.43670e-12 2.33979e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 3.276744254604498e-01 3.276744254191326e-01 4.13172e-11 2.72652e-10 2 -1.385956199511009e+00 -1.385956199493826e+00 1.71831e-11 4.43125e-10 3 -6.157224908990765e-01 -6.157224909248475e-01 2.57711e-11 2.13498e-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 = 16, direction = 1: |F_model - F_numer| error = --------------------------------- = 1.11173e-09 max{(|F_model|+|F_numer|)/2, 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 -8.431523968381102e-02 -4.978685616345503e-02 3.45284e-02 4.52925e-10 2 2.152363819421182e-01 1.477095539666480e-01 6.75268e-02 8.66814e-09 * 3 4.309182588427709e-01 3.551235407026905e-01 7.57947e-02 6.23210e-10 ----------------------------------------------------------------------------------------------------- 2 H 1 4.621622931711601e-01 5.102885485912130e-01 4.81263e-02 2.32993e-10 2 4.595392217637280e-01 5.418160165115812e-01 8.22768e-02 3.01041e-10 3 4.247680700548334e-01 2.730437223757552e-01 1.51724e-01 2.40183e-10 ----------------------------------------------------------------------------------------------------- 3 Ag 1 -2.523736028971153e+00 -2.718954772083372e+00 1.95219e-01 6.31188e-09 2 -1.621671698839415e+00 -1.765155183989646e+00 1.43483e-01 3.55525e-10 3 1.327312406963668e+00 1.341135174642446e+00 1.38228e-02 9.84581e-10 ----------------------------------------------------------------------------------------------------- 4 Ag 1 7.007932370669571e-01 2.937069667650503e-01 4.07086e-01 1.75172e-10 2 1.872331583229413e+00 1.489895793809390e+00 3.82436e-01 5.58819e-09 3 -1.346498825301273e+00 -1.186730945537195e+00 1.59768e-01 6.95126e-10 ----------------------------------------------------------------------------------------------------- 5 Ag 1 -5.866463182700694e-01 -3.595012044909023e-01 2.27145e-01 4.84519e-10 2 -2.425196312349442e+00 -2.264002989127142e+00 1.61193e-01 2.30282e-10 3 -4.046535639664556e+00 -4.090193151400862e+00 4.36575e-02 1.06735e-08 * ----------------------------------------------------------------------------------------------------- 6 Pd 1 1.267435045243839e+00 8.871755410077524e-01 3.80260e-01 1.00964e-10 2 -5.450724043403189e-01 -6.946084392381078e-01 1.49536e-01 5.96828e-10 3 -1.017212704127110e+00 -3.163444756484139e-01 7.00868e-01 1.41017e-10 ----------------------------------------------------------------------------------------------------- 7 Ag 1 3.074013246473197e+00 3.193524677310460e+00 1.19511e-01 7.61418e-10 2 -1.355894342989420e+00 -1.330500859276273e+00 2.53935e-02 3.12702e-09 3 2.694305403243157e+00 2.286846122805530e+00 4.07459e-01 4.88166e-10 ----------------------------------------------------------------------------------------------------- 8 Ag 1 -3.732177735893800e+00 -3.393326134904036e+00 3.38852e-01 1.78862e-09 2 2.106672014073093e+00 2.096452398261803e+00 1.02196e-02 2.54699e-09 3 2.285613253083040e+00 1.794657237788079e+00 4.90956e-01 6.67759e-10 ----------------------------------------------------------------------------------------------------- 9 H 1 -4.127223659085113e-01 -3.960798497270460e-01 1.66425e-02 1.33810e-09 2 -3.870642546870373e-02 -2.500337789127773e-01 2.11327e-01 8.18455e-08 * 3 3.678649301577049e-01 3.319219345682886e-02 3.34673e-01 2.45878e-10 ----------------------------------------------------------------------------------------------------- 10 H 1 3.999664325892084e-01 6.491031103107896e-01 2.49137e-01 3.11059e-10 2 1.327140959714362e-01 1.118426445224824e-01 2.08715e-02 3.02182e-09 3 3.615704189212990e-01 4.841556319366053e-02 3.13155e-01 1.85429e-10 ----------------------------------------------------------------------------------------------------- 11 H 1 9.818623008608727e-01 1.096190788299345e+00 1.14328e-01 1.63407e-09 2 -8.450999221932687e-01 -9.446807179697637e-01 9.95808e-02 5.94252e-11 3 1.415770175219039e+00 1.236970097931049e+00 1.78800e-01 1.34307e-08 * ----------------------------------------------------------------------------------------------------- 12 Ag 1 9.583790175444528e-01 5.485745900891043e-01 4.09804e-01 6.59562e-09 2 -1.339017023039739e+00 -7.278800013033357e-01 6.11137e-01 6.45045e-10 3 -1.593098639401582e-01 2.495278150008977e-01 4.08838e-01 6.11518e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 -3.597436733996671e+00 -3.666371672570252e+00 6.89349e-02 2.29523e-11 2 6.396467545696662e-01 4.727237942615783e-01 1.66923e-01 2.97349e-09 3 -2.388008553825429e+00 -2.355815719022840e+00 3.21928e-02 1.93167e-09 ----------------------------------------------------------------------------------------------------- 14 Ag 1 3.587704294170488e+00 3.705524378471805e+00 1.17820e-01 8.13768e-08 * 2 9.672715444822314e-01 1.068841963155654e+00 1.01570e-01 1.80547e-10 3 -3.658063745818459e+00 -3.625162599293741e+00 3.29011e-02 1.88634e-10 ----------------------------------------------------------------------------------------------------- 15 Ag 1 4.462928434761381e+00 4.606700593884540e+00 1.43772e-01 7.99449e-11 2 1.672269616659612e+00 1.781936408078151e+00 1.09667e-01 1.77487e-09 3 2.638687125272500e+00 2.449815565948704e+00 1.88872e-01 4.65917e-10 ----------------------------------------------------------------------------------------------------- 16 Ag 1 -4.641104869997418e+00 -4.244182324575862e+00 3.96923e-01 1.55012e-10 2 7.304405882982240e-01 8.594275293942478e-01 1.28987e-01 2.05088e-09 3 3.992533140964084e+00 4.541192514811110e+00 5.48659e-01 1.01806e-08 * ----------------------------------------------------------------------------------------------------- 17 Pd 1 -1.656316375041197e-01 -2.239143166318374e-02 1.43240e-01 2.21351e-10 2 -1.008587457430074e+00 -8.784637688912924e-01 1.30124e-01 1.52868e-09 3 -1.450115722387844e-01 -3.150283152116846e-02 1.13509e-01 3.76629e-10 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -3.159580381158049e+00 -2.794890533262682e+00 3.64690e-01 1.88063e-10 2 -9.314322172205513e-01 -6.172393116550688e-01 3.14193e-01 4.74504e-11 3 -3.683838778226693e+00 -3.863682730087062e+00 1.79844e-01 1.91994e-10 ----------------------------------------------------------------------------------------------------- 19 Ag 1 2.129636130970305e+00 1.952124762011913e+00 1.77511e-01 2.79246e-09 2 -2.891163678705980e+00 -3.042570106154610e+00 1.51406e-01 4.13293e-09 3 9.112353641733116e-01 1.059683383162411e+00 1.48448e-01 4.56324e-09 ----------------------------------------------------------------------------------------------------- 20 Ag 1 -1.747050657528522e+00 -1.936220059833225e+00 1.89169e-01 2.45403e-09 2 3.131972469860431e+00 2.836422795396530e+00 2.95550e-01 3.09829e-09 3 8.070240986097273e-02 3.063749529229919e-01 2.25673e-01 1.64154e-09 ----------------------------------------------------------------------------------------------------- 21 H 1 -8.757668554130934e-01 -8.707003803725537e-01 5.06648e-03 7.96888e-10 2 8.626925827157803e-01 7.138467721120486e-01 1.48846e-01 2.92529e-10 3 1.905797711043051e-02 -4.838119339043252e-02 6.74392e-02 4.09611e-10 ----------------------------------------------------------------------------------------------------- 22 H 1 -3.880447224626142e-01 -3.202487603098468e-01 6.77960e-02 1.25578e-10 2 4.153386301139783e-01 3.507498257004045e-01 6.45888e-02 1.98661e-10 3 2.968567969820644e-01 4.540354840344576e-01 1.57179e-01 1.79181e-10 ----------------------------------------------------------------------------------------------------- 23 H 1 -2.788290404344030e-01 -2.781854649608005e-01 6.43575e-04 1.03008e-10 2 3.960001305788953e-01 3.953459249067985e-01 6.54206e-04 5.84710e-09 3 -2.507337307860504e-01 -2.683200217053089e-01 1.75863e-02 6.48019e-11 ----------------------------------------------------------------------------------------------------- 24 Pd 1 3.654972308275052e+00 3.444628075417351e+00 2.10344e-01 6.13912e-10 2 -1.400425254771356e+00 -1.299381859688453e+00 1.01043e-01 8.66907e-10 3 2.117635492976468e+00 2.433711340372052e+00 3.16076e-01 2.07975e-09 ----------------------------------------------------------------------------------------------------- 25 H 1 8.210772880632117e-01 7.640057625522645e-01 5.70715e-02 4.31002e-11 2 7.418603237975745e-02 1.743057803737547e-01 1.00120e-01 3.51005e-09 3 2.077749189010316e-01 1.443395864087112e-01 6.34353e-02 1.63991e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -1.772823993626900e+00 -1.530977284257540e+00 2.41847e-01 1.39711e-10 2 9.231437450396911e-01 1.059921548735199e+00 1.36778e-01 5.70472e-10 3 -2.131814506880407e+00 -2.223696039774136e+00 9.18815e-02 3.27175e-09 ----------------------------------------------------------------------------------------------------- 27 Pd 1 -3.115963453988778e+00 -3.069942707150795e+00 4.60207e-02 3.60236e-10 2 -7.905677460018739e-01 -7.990029884469576e-01 8.43524e-03 3.64004e-10 3 2.357177003025572e+00 2.490426042192694e+00 1.33249e-01 5.51497e-10 ----------------------------------------------------------------------------------------------------- 28 H 1 1.250161798776724e+00 1.027449820472403e+00 2.22712e-01 1.11863e-10 2 -6.241299780057014e-01 -5.952720077386157e-01 2.88580e-02 7.86441e-11 3 -8.068319003337178e-01 -6.870888821706410e-01 1.19743e-01 6.93091e-11 ----------------------------------------------------------------------------------------------------- 29 Pd 1 2.949892825058459e+00 2.870590036558188e+00 7.93028e-02 6.47026e-10 2 1.828513786560679e+00 1.754953784719275e+00 7.35600e-02 6.62918e-10 3 -2.299768751245765e+00 -2.132812740804642e+00 1.66956e-01 2.24582e-10 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -8.978516455789801e-01 -1.261011909149367e+00 3.63160e-01 2.34384e-10 2 -1.325385845908357e+00 -1.283733616210549e+00 4.16522e-02 1.13801e-06 * 3 5.448780826441848e-01 -3.191628144936217e-01 8.64041e-01 2.63336e-10 ----------------------------------------------------------------------------------------------------- 31 H 1 -1.111597719694954e+00 -9.440553780530384e-01 1.67542e-01 8.36436e-11 2 6.963873411645629e-01 3.432736521665676e-01 3.53114e-01 1.48590e-09 3 -1.110054335196825e+00 -9.707099240570777e-01 1.39344e-01 5.05666e-11 ----------------------------------------------------------------------------------------------------- 32 Pd 1 2.390294747086539e+00 2.307239068542453e+00 8.30557e-02 3.36759e-10 2 1.799378786090372e-02 2.930594663318878e-01 2.75066e-01 1.17469e-09 3 5.690216791890934e-01 6.211137264326850e-01 5.20920e-02 5.79349e-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 = 12, direction = 3: |F_model - F_numer| error = --------------------------------- = 2.00000e+00 max{(|F_model|+|F_numer|)/2, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.00000e+00 Machine precision = 2.22045e-16 Grade: F Comment: The letter grade F was assigned because the normalized error in the computation was 2.00000e+00 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. 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.