!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_MooreBeelerDeo_2015_UZr__MO_453094726678_001 Supported species : U Zr 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 = U | a0 = 4.279999732971191 | (Configuration in file "config-U.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 U 1 -1.281229359025481e+00 -1.281229359015726e+00 9.75575e-12 1.54399e-10 2 -2.198875691675743e+00 -2.198875691675645e+00 9.81437e-14 2.99359e-09 * 3 -3.633537212175761e+00 -3.633537212178350e+00 2.58948e-12 9.73897e-11 ----------------------------------------------------------------------------------------------------- 2 U 1 1.206624152739655e-02 1.206624155168036e-02 2.42838e-11 7.16265e-10 2 1.270571515863930e+00 1.270571515836251e+00 2.76785e-11 4.06347e-10 3 1.861303488125206e-01 1.861303488096605e-01 2.86013e-12 2.36511e-11 ----------------------------------------------------------------------------------------------------- 3 U 1 3.327931155849500e+00 3.327931155848744e+00 7.55840e-13 3.79350e-11 2 -1.941125120413068e+00 -1.941125120422598e+00 9.52971e-12 2.17109e-10 3 1.546534798400224e+00 1.546534798378756e+00 2.14684e-11 3.27902e-10 ----------------------------------------------------------------------------------------------------- 4 U 1 -1.342639662205992e+00 -1.342639662206651e+00 6.59250e-13 9.86053e-11 2 4.364051803671166e+00 4.364051803658259e+00 1.29070e-11 3.81570e-11 3 2.170676471056360e+00 2.170676471037608e+00 1.87517e-11 3.58794e-09 * ----------------------------------------------------------------------------------------------------- 5 U 1 1.539179974070325e-01 1.539179973684991e-01 3.85335e-11 2.23660e-10 2 1.773371457928017e-01 1.773371457887555e-01 4.04615e-12 3.30151e-11 3 4.718185025715541e-01 4.718185025666956e-01 4.85850e-12 1.25607e-10 ----------------------------------------------------------------------------------------------------- 6 U 1 -6.680957471017779e-01 -6.680957471056466e-01 3.86868e-12 9.46456e-10 2 2.769282131276796e-01 2.769282131463044e-01 1.86248e-11 1.07661e-11 3 5.471832669883477e-01 5.471832669575711e-01 3.07766e-11 6.90517e-11 ----------------------------------------------------------------------------------------------------- 7 U 1 7.622339416031887e-01 7.622339415663864e-01 3.68023e-11 3.83951e-10 2 -4.213769385299263e+00 -4.213769385333284e+00 3.40217e-11 5.05974e-10 3 -4.899653800448905e+00 -4.899653800535859e+00 8.69536e-11 9.70059e-10 ----------------------------------------------------------------------------------------------------- 8 U 1 -1.856727249333472e+00 -1.856727249306002e+00 2.74700e-11 5.38449e-11 2 -2.726163693178063e-02 -2.726163692990351e-02 1.87712e-12 4.82653e-10 3 -1.038710840123611e+00 -1.038710840135288e+00 1.16771e-11 6.41822e-11 ----------------------------------------------------------------------------------------------------- 9 U 1 -1.146368803831371e-01 -1.146368804031750e-01 2.00379e-11 2.16285e-10 2 -1.292835891699462e+00 -1.292835891717107e+00 1.76457e-11 1.33773e-10 3 3.347909830239416e-01 3.347909830207099e-01 3.23169e-12 2.89164e-11 ----------------------------------------------------------------------------------------------------- 10 U 1 -7.025228659084821e-01 -7.025228659233865e-01 1.49044e-11 2.60349e-10 2 7.329699400374050e-01 7.329699400327542e-01 4.65084e-12 9.00592e-11 3 -9.607587479990303e-01 -9.607587479990096e-01 2.06501e-14 1.27558e-10 ----------------------------------------------------------------------------------------------------- 11 U 1 1.823754228329499e+00 1.823754228304618e+00 2.48810e-11 1.20132e-10 2 -2.050060222844255e+00 -2.050060222873926e+00 2.96714e-11 2.80325e-10 3 -3.243957177791824e+00 -3.243957177815480e+00 2.36553e-11 2.82554e-10 ----------------------------------------------------------------------------------------------------- 12 U 1 -2.863298838950433e-01 -2.863298838953076e-01 2.64289e-13 9.84801e-12 2 1.543294712685485e+00 1.543294712674662e+00 1.08227e-11 6.14114e-09 * 3 -1.159900624813975e+00 -1.159900624799441e+00 1.45337e-11 7.64562e-11 ----------------------------------------------------------------------------------------------------- 13 U 1 -4.640902016454789e+00 -4.640902016459168e+00 4.37872e-12 3.28045e-10 2 -5.039072175817170e+00 -5.039072175855749e+00 3.85789e-11 1.38670e-10 3 -5.699618320007364e+00 -5.699618320007864e+00 5.00044e-13 3.22488e-10 ----------------------------------------------------------------------------------------------------- 14 U 1 2.867729832894300e+00 2.867729832975454e+00 8.11538e-11 1.07112e-10 2 4.466005653178345e+00 4.466005653160908e+00 1.74376e-11 2.52386e-10 3 -3.603985985263352e+00 -3.603985985273781e+00 1.04294e-11 2.33555e-10 ----------------------------------------------------------------------------------------------------- 15 U 1 5.963858824554214e+00 5.963858824566052e+00 1.18376e-11 2.23502e-08 * 2 -5.832071499139149e+00 -5.832071499009154e+00 1.29995e-10 2.89528e-10 3 3.426345126986260e+00 3.426345127043001e+00 5.67404e-11 6.59638e-10 ----------------------------------------------------------------------------------------------------- 16 U 1 -1.465130494710650e+00 -1.465130494707090e+00 3.55960e-12 1.20242e-10 2 5.513406806398744e+00 5.513406806339882e+00 5.88622e-11 2.56641e-10 3 1.931260444429230e+00 1.931260444420067e+00 9.16267e-12 1.51448e-10 ----------------------------------------------------------------------------------------------------- 17 U 1 -2.964004099714875e+00 -2.964004099676445e+00 3.84293e-11 1.34412e-10 2 -2.494970152407843e+00 -2.494970152410113e+00 2.27018e-12 9.36216e-11 3 -4.247017478490013e+00 -4.247017478466873e+00 2.31406e-11 2.43204e-10 ----------------------------------------------------------------------------------------------------- 18 U 1 1.677307441171442e+00 1.677307441145417e+00 2.60250e-11 2.94166e-10 2 1.914466025717691e+00 1.914466025774417e+00 5.67268e-11 1.59825e-09 3 -5.056786832284941e-01 -5.056786831523448e-01 7.61493e-11 1.92164e-09 * ----------------------------------------------------------------------------------------------------- 19 U 1 3.072935965855385e+00 3.072935965870577e+00 1.51923e-11 1.99304e-10 2 -1.830222970041195e+00 -1.830222970081588e+00 4.03935e-11 9.31937e-11 3 2.281732606018761e+00 2.281732605973763e+00 4.49982e-11 2.45458e-10 ----------------------------------------------------------------------------------------------------- 20 U 1 -1.146706686553159e-01 -1.146706686627260e-01 7.41006e-12 8.92467e-11 2 3.523035813252861e+00 3.523035813267892e+00 1.50311e-11 2.69926e-11 3 2.102336568292021e+00 2.102336568292408e+00 3.86802e-13 2.07272e-10 ----------------------------------------------------------------------------------------------------- 21 U 1 -1.581136428019308e+00 -1.581136428050347e+00 3.10389e-11 1.40629e-10 2 -2.572600559520196e-01 -2.572600559326580e-01 1.93616e-11 1.31552e-10 3 1.726051364011510e+00 1.726051364011356e+00 1.54099e-13 7.42308e-11 ----------------------------------------------------------------------------------------------------- 22 U 1 1.510943189473399e+00 1.510943189445421e+00 2.79781e-11 1.56681e-10 2 4.129803676964380e+00 4.129803676944690e+00 1.96900e-11 1.81343e-08 * 3 4.300827724283988e+00 4.300827724408816e+00 1.24827e-10 7.64439e-10 ----------------------------------------------------------------------------------------------------- 23 U 1 -9.351588844092295e-01 -9.351588844107082e-01 1.47871e-12 5.48847e-10 2 1.070221508226062e+00 1.070221508221868e+00 4.19464e-12 1.99658e-10 3 -7.235767488398153e-01 -7.235767488292297e-01 1.05855e-11 2.05100e-10 ----------------------------------------------------------------------------------------------------- 24 U 1 2.844801568656347e-01 2.844801568553379e-01 1.02968e-11 1.89585e-10 2 7.592552722104785e-01 7.592552721975707e-01 1.29078e-11 3.85089e-11 3 -7.412690674305862e-01 -7.412690674717930e-01 4.12068e-11 2.71669e-11 ----------------------------------------------------------------------------------------------------- 25 U 1 -2.943780495168433e+00 -2.943780495177206e+00 8.77298e-12 4.53482e-11 2 -1.383120039309536e+00 -1.383120039311624e+00 2.08833e-12 5.05537e-10 3 4.077429308761165e+00 4.077429308742136e+00 1.90292e-11 4.67779e-09 * ----------------------------------------------------------------------------------------------------- 26 U 1 -2.103654139164297e+00 -2.103654139190974e+00 2.66773e-11 9.42144e-11 2 2.352413302476167e+00 2.352413302488699e+00 1.25326e-11 1.38261e-08 * 3 -1.388487135194070e+00 -1.388487135195646e+00 1.57541e-12 2.13540e-10 ----------------------------------------------------------------------------------------------------- 27 U 1 1.826873363911119e+00 1.826873363896232e+00 1.48872e-11 1.14732e-06 * 2 -4.982621634763248e+00 -4.982621634764511e+00 1.26299e-12 1.44753e-09 3 5.953511106014903e-01 5.953511105804670e-01 2.10233e-11 7.84952e-11 ----------------------------------------------------------------------------------------------------- 28 U 1 -2.789176054334099e+00 -2.789176054331117e+00 2.98206e-12 1.23536e-10 2 2.452098624689072e+00 2.452098624693325e+00 4.25260e-12 1.46838e-10 3 -2.404629578281145e-01 -2.404629578264262e-01 1.68832e-12 9.74726e-11 ----------------------------------------------------------------------------------------------------- 29 U 1 -1.746207674586228e+00 -1.746207674627088e+00 4.08600e-11 1.76641e-11 2 -4.231913195371312e+00 -4.231913195345459e+00 2.58531e-11 3.60104e-10 3 1.574340191533724e+00 1.574340191533743e+00 1.88738e-14 4.80713e-10 ----------------------------------------------------------------------------------------------------- 30 U 1 2.200738696096132e+00 2.200738696103258e+00 7.12630e-12 1.22820e-10 2 4.019738904940143e+00 4.019738904990055e+00 4.99121e-11 7.22429e-10 3 1.548153516054033e+00 1.548153516061427e+00 7.39320e-12 1.55005e-09 ----------------------------------------------------------------------------------------------------- 31 U 1 7.540887814619970e-01 7.540887815054584e-01 4.34615e-11 9.54333e-10 2 -2.025377185319484e+00 -2.025377185313858e+00 5.62572e-12 1.22140e-09 3 1.364059747505717e+00 1.364059747466483e+00 3.92339e-11 3.47634e-10 ----------------------------------------------------------------------------------------------------- 32 U 1 1.297142786070370e+00 1.297142786033429e+00 3.69416e-11 6.14115e-11 2 1.234957937752119e+00 1.234957937750292e+00 1.82743e-12 1.61419e-10 3 1.901592700304068e+00 1.901592700307874e+00 3.80651e-12 3.37390e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 2, direction = 1: |F_model - F_numer| error = ----------------------- = 2.01254e-09 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 = Zr | a0 = 4.4439849853515625 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 8.492627016443723e-01 8.492627016330642e-01 1.13082e-11 3.40528e-10 2 2.714553510216863e-01 2.714553510269348e-01 5.24852e-12 2.64006e-10 3 8.011484543823247e-01 8.011484543918697e-01 9.54492e-12 4.75225e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 4.146717914309371e-01 4.146717914024998e-01 2.84373e-11 7.59444e-11 2 -8.497476519192005e-01 -8.497476519478473e-01 2.86468e-11 1.23775e-10 3 5.525478800192584e-01 5.525478800138188e-01 5.43954e-12 3.88313e-11 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -1.135301392693306e+00 -1.135301392685132e+00 8.17346e-12 8.87581e-11 2 4.317363220730628e-02 4.317363220758069e-02 2.74405e-13 3.52994e-11 3 3.555391651958125e-01 3.555391652064784e-01 1.06659e-11 9.07315e-11 ----------------------------------------------------------------------------------------------------- 4 Zr 1 -5.664694356484951e-01 -5.664694356393810e-01 9.11404e-12 8.73835e-11 2 9.757584378488151e-01 9.757584378433424e-01 5.47273e-12 3.41738e-11 3 -1.276572139023129e+00 -1.276572139029249e+00 6.11955e-12 5.61970e-11 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -1.129338878834175e-01 -1.129338878925050e-01 9.08758e-12 1.86199e-10 2 -2.456290875154408e-01 -2.456290875214323e-01 5.99146e-12 6.50479e-11 3 -1.003290650004161e+00 -1.003290650005357e+00 1.19527e-12 2.93173e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 2.023206443436577e-01 2.023206443391591e-01 4.49857e-12 2.61673e-10 2 2.952130005227528e-01 2.952130005388931e-01 1.61403e-11 5.58222e-10 3 -7.858039649419473e-01 -7.858039649480839e-01 6.13665e-12 1.18359e-11 ----------------------------------------------------------------------------------------------------- 7 Zr 1 7.390607178534221e-01 7.390607178504909e-01 2.93121e-12 7.03361e-11 2 -1.003739855736395e+00 -1.003739855734987e+00 1.40865e-12 6.22240e-11 3 8.515814973399635e-01 8.515814973109518e-01 2.90117e-11 5.83385e-10 ----------------------------------------------------------------------------------------------------- 8 Zr 1 -1.076286807189329e+00 -1.076286807180990e+00 8.33866e-12 8.97165e-11 2 4.503606456406145e-01 4.503606456423495e-01 1.73495e-12 4.38483e-10 3 8.094506293137255e-01 8.094506293156947e-01 1.96920e-12 2.31700e-06 * ----------------------------------------------------------------------------------------------------- 9 Zr 1 -1.290591250968219e-01 -1.290591251057638e-01 8.94185e-12 1.11208e-10 2 5.708108133246182e-01 5.708108133228527e-01 1.76559e-12 6.62352e-11 3 3.142886933802787e-01 3.142886933731174e-01 7.16127e-12 6.56427e-11 ----------------------------------------------------------------------------------------------------- 10 Zr 1 1.210870298264393e-01 1.210870298301411e-01 3.70182e-12 2.07267e-11 2 6.343408819132762e-02 6.343408819248091e-02 1.15329e-12 2.99191e-10 3 3.448377751944925e-01 3.448377751956854e-01 1.19282e-12 1.09786e-10 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -3.797010356898722e-01 -3.797010356491829e-01 4.06893e-11 1.33047e-10 2 -2.118600234359110e-01 -2.118600234093970e-01 2.65140e-11 2.52919e-11 3 2.806017510313396e-01 2.806017510535856e-01 2.22460e-11 8.00896e-10 ----------------------------------------------------------------------------------------------------- 12 Zr 1 5.021833650884164e-01 5.021833651154770e-01 2.70606e-11 1.44184e-10 2 6.412056604907940e-02 6.412056607778660e-02 2.87072e-11 4.10738e-10 3 -3.227899983298280e-01 -3.227899983531654e-01 2.33373e-11 3.34187e-11 ----------------------------------------------------------------------------------------------------- 13 Zr 1 1.263671029643879e-01 1.263671029473463e-01 1.70415e-11 8.18219e-10 2 -5.708666854471246e-01 -5.708666854180374e-01 2.90872e-11 3.59744e-10 3 -1.797511512757162e-01 -1.797511512744203e-01 1.29594e-12 3.25784e-11 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -6.759839444080524e-01 -6.759839443803488e-01 2.77036e-11 3.02054e-10 2 4.439699699624347e-01 4.439699699647827e-01 2.34807e-12 2.59692e-11 3 4.428555565365807e-01 4.428555565306246e-01 5.95612e-12 5.65102e-10 ----------------------------------------------------------------------------------------------------- 15 Zr 1 3.005946296023273e-01 3.005946295853884e-01 1.69390e-11 1.82484e-09 * 2 7.096210890237468e-01 7.096210890117940e-01 1.19528e-11 3.00162e-10 3 1.004887763394630e+00 1.004887763426698e+00 3.20675e-11 1.93724e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 6.208870362652169e-03 6.208870360671117e-03 1.98105e-12 5.42224e-10 2 -3.834472605814771e-01 -3.834472606212789e-01 3.98018e-11 1.07437e-10 3 -5.059959455654521e-01 -5.059959455958449e-01 3.03928e-11 1.96000e-10 ----------------------------------------------------------------------------------------------------- 17 Zr 1 -3.716179988676359e-01 -3.716179988610722e-01 6.56375e-12 1.03572e-10 2 -1.449741235945055e+00 -1.449741235914963e+00 3.00928e-11 3.74425e-11 3 1.106550689402708e+00 1.106550689407357e+00 4.64850e-12 6.14420e-11 ----------------------------------------------------------------------------------------------------- 18 Zr 1 9.427645755721076e-01 9.427645755467750e-01 2.53326e-11 1.66680e-10 2 4.573967060671114e-02 4.573967059514507e-02 1.15661e-11 8.79803e-11 3 4.694762861592053e-02 4.694762861066647e-02 5.25406e-12 4.69420e-10 ----------------------------------------------------------------------------------------------------- 19 Zr 1 -8.069642770922647e-01 -8.069642770739091e-01 1.83557e-11 1.11715e-10 2 5.379981366322887e-01 5.379981366287580e-01 3.53073e-12 1.14466e-10 3 -7.125574039577119e-01 -7.125574039405869e-01 1.71251e-11 7.88705e-11 ----------------------------------------------------------------------------------------------------- 20 Zr 1 5.375629335901412e-01 5.375629336107595e-01 2.06183e-11 5.49964e-10 2 -8.881241158590741e-01 -8.881241158854112e-01 2.63370e-11 4.43322e-11 3 -4.799681973562091e-01 -4.799681973240590e-01 3.21501e-11 1.39093e-09 * ----------------------------------------------------------------------------------------------------- 21 Zr 1 2.413617135772238e-01 2.413617135440555e-01 3.31682e-11 4.66707e-10 2 1.296039659015244e+00 1.296039659026957e+00 1.17131e-11 9.92795e-11 3 -7.619475116266651e-01 -7.619475116227508e-01 3.91431e-12 4.53740e-10 ----------------------------------------------------------------------------------------------------- 22 Zr 1 6.024648355445164e-01 6.024648355666500e-01 2.21336e-11 1.37357e-10 2 -1.109981929488477e+00 -1.109981929539848e+00 5.13716e-11 4.10735e-10 3 -5.237126649551720e-01 -5.237126649426203e-01 1.25517e-11 4.17023e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -1.374691441635997e-01 -1.374691441706169e-01 7.01714e-12 1.82703e-10 2 4.632098266400603e-01 4.632098266630345e-01 2.29742e-11 5.66065e-11 3 -3.834796236356214e-01 -3.834796236395887e-01 3.96727e-12 1.42152e-10 ----------------------------------------------------------------------------------------------------- 24 Zr 1 -6.233205371344757e-01 -6.233205371348328e-01 3.57159e-13 9.58944e-11 2 3.639919306875419e-01 3.639919306758386e-01 1.17032e-11 8.07258e-11 3 3.767831426371356e-01 3.767831426617926e-01 2.46571e-11 1.29330e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 -9.242076137947920e-02 -9.242076135241949e-02 2.70597e-11 1.32109e-10 2 4.702179493362833e-01 4.702179493805796e-01 4.42963e-11 2.45274e-10 3 6.050840748622415e-01 6.050840748398522e-01 2.23893e-11 7.62298e-11 ----------------------------------------------------------------------------------------------------- 26 Zr 1 -2.714077214093685e-01 -2.714077213178941e-01 9.14743e-11 1.38353e-10 2 5.645242913474305e-01 5.645242913484422e-01 1.01164e-12 1.66828e-10 3 -6.435736058517516e-01 -6.435736058900832e-01 3.83316e-11 8.55813e-11 ----------------------------------------------------------------------------------------------------- 27 Zr 1 4.085057956649180e-01 4.085057956553002e-01 9.61786e-12 1.03500e-10 2 -7.283658743631261e-01 -7.283658743583048e-01 4.82125e-12 1.49976e-10 3 3.534110888799341e-01 3.534110888782127e-01 1.72135e-12 1.84694e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 4.565557504857423e-01 4.565557504600391e-01 2.57032e-11 3.29918e-10 2 -6.533110415113859e-01 -6.533110414998333e-01 1.15525e-11 1.85689e-10 3 -5.206239460253912e-01 -5.206239460084474e-01 1.69438e-11 8.97230e-11 ----------------------------------------------------------------------------------------------------- 29 Zr 1 -7.988750899770282e-01 -7.988750899505895e-01 2.64386e-11 1.86883e-10 2 1.528447539222580e-01 1.528447539198101e-01 2.44788e-12 7.13116e-10 3 -1.096507663178541e+00 -1.096507663163280e+00 1.52618e-11 3.21555e-10 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -3.726721143014884e-01 -3.726721142845760e-01 1.69125e-11 5.16536e-11 2 -7.100910246633854e-01 -7.100910247291591e-01 6.57737e-11 1.29540e-10 3 9.086008490108416e-02 9.086008497548477e-02 7.44006e-11 1.13144e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 1.146307511092475e+00 1.146307511087959e+00 4.51550e-12 1.21220e-06 * 2 6.062132029375061e-02 6.062132030790777e-02 1.41572e-11 2.65023e-10 3 1.196879377472090e+00 1.196879377558466e+00 8.63762e-11 6.79314e-10 ----------------------------------------------------------------------------------------------------- 32 Zr 1 -4.679669570910300e-02 -4.679669569662613e-02 1.24769e-11 7.35577e-11 2 9.618006541921023e-01 9.618006542059842e-01 1.38819e-11 5.22850e-11 3 -3.376807868322224e-01 -3.376807868286196e-01 3.60284e-12 5.99245e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 8.18848e-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 = U Zr | a0 = 4.391932967954473 | (Configuration in file "config-UZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 -1.105435465969453e+00 -1.105435465997266e+00 2.78138e-11 7.68656e-11 2 -1.074754304683903e+00 -1.074754304693458e+00 9.55502e-12 1.12321e-10 3 -3.522140889673440e-01 -3.522140889610229e-01 6.32111e-12 4.42356e-11 ----------------------------------------------------------------------------------------------------- 2 U 1 1.258725021730545e+00 1.258725021753482e+00 2.29363e-11 2.72671e-10 2 2.995090856300464e+00 2.995090856297763e+00 2.70095e-12 3.15280e-09 * 3 -1.942525121791831e+00 -1.942525121820179e+00 2.83484e-11 2.27979e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 -6.157807393407051e-01 -6.157807393098689e-01 3.08362e-11 1.24639e-10 2 -1.914372987784482e+00 -1.914372987822345e+00 3.78622e-11 2.77352e-10 3 2.165817618253906e+00 2.165817618297483e+00 4.35767e-11 3.42207e-10 ----------------------------------------------------------------------------------------------------- 4 Zr 1 -6.077189959760151e-01 -6.077189959709369e-01 5.07816e-12 9.55530e-10 2 8.432993032512577e-01 8.432993032315982e-01 1.96595e-11 1.08719e-10 3 1.977565349243327e+00 1.977565349247329e+00 4.00213e-12 9.23259e-11 ----------------------------------------------------------------------------------------------------- 5 U 1 6.121098046961522e-01 6.121098047139504e-01 1.77982e-11 2.33596e-10 2 -3.223286927171469e+00 -3.223286927158846e+00 1.26228e-11 1.45226e-11 3 -3.750571226350261e+00 -3.750571226418387e+00 6.81268e-11 3.58155e-10 ----------------------------------------------------------------------------------------------------- 6 U 1 2.194278204784720e+00 2.194278204791918e+00 7.19824e-12 1.38130e-10 2 -3.109989947849332e+00 -3.109989947844413e+00 4.91918e-12 6.69704e-11 3 -2.021326475110844e+00 -2.021326475109939e+00 9.05054e-13 2.14717e-11 ----------------------------------------------------------------------------------------------------- 7 U 1 2.675319574201203e-01 2.675319574519747e-01 3.18544e-11 1.49645e-09 * 2 2.458488141137340e-01 2.458488141156416e-01 1.90759e-12 3.04934e-09 * 3 7.762558927126334e-01 7.762558926952035e-01 1.74299e-11 2.11347e-10 ----------------------------------------------------------------------------------------------------- 8 Zr 1 1.496699325089928e-01 1.496699324842721e-01 2.47207e-11 1.61578e-11 2 2.770452364336743e+00 2.770452364451373e+00 1.14630e-10 5.28456e-10 3 3.468618175111164e+00 3.468618175039650e+00 7.15139e-11 3.36880e-10 ----------------------------------------------------------------------------------------------------- 9 Zr 1 9.494969208866636e-01 9.494969208960597e-01 9.39615e-12 5.24527e-10 2 -1.645711691505406e-01 -1.645711691595248e-01 8.98423e-12 1.42501e-10 3 7.360558576226104e-01 7.360558576474424e-01 2.48320e-11 1.58056e-10 ----------------------------------------------------------------------------------------------------- 10 Zr 1 2.350564277476848e-01 2.350564277787362e-01 3.10514e-11 4.94675e-11 2 -8.074833601888095e-01 -8.074833601867714e-01 2.03815e-12 4.15731e-10 3 6.681181043370008e-01 6.681181043449501e-01 7.94931e-12 3.34929e-11 ----------------------------------------------------------------------------------------------------- 11 Zr 1 -1.513747371386960e+00 -1.513747371362788e+00 2.41713e-11 1.90574e-10 2 1.450286665668148e+00 1.450286665678536e+00 1.03875e-11 2.58813e-09 * 3 -8.113351888571001e-01 -8.113351888660785e-01 8.97837e-12 2.43591e-10 ----------------------------------------------------------------------------------------------------- 12 U 1 2.657460549698764e-01 2.657460549347030e-01 3.51733e-11 6.71966e-10 2 -9.934446779584258e-01 -9.934446779242585e-01 3.41673e-11 1.47435e-10 3 9.206912734463364e-01 9.206912734941352e-01 4.77988e-11 1.65531e-09 * ----------------------------------------------------------------------------------------------------- 13 Zr 1 -2.609205460376351e+00 -2.609205460364695e+00 1.16556e-11 5.24010e-10 2 1.748507876793568e+00 1.748507876804730e+00 1.11624e-11 9.71838e-11 3 3.330153415406384e-01 3.330153415541939e-01 1.35554e-11 1.24268e-10 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -4.416979124802919e-01 -4.416979124695323e-01 1.07596e-11 1.32147e-10 2 -4.915418514608116e-01 -4.915418514649873e-01 4.17566e-12 1.34654e-10 3 3.905952720480290e-01 3.905952720710267e-01 2.29977e-11 9.80888e-11 ----------------------------------------------------------------------------------------------------- 15 Zr 1 2.553568991889766e-01 2.553568992364154e-01 4.74387e-11 8.58127e-11 2 1.363766630761337e+00 1.363766630768360e+00 7.02327e-12 3.26491e-10 3 2.358529578918408e+00 2.358529578937141e+00 1.87330e-11 1.22712e-09 * ----------------------------------------------------------------------------------------------------- 16 Zr 1 -1.002384921848890e+00 -1.002384921865731e+00 1.68419e-11 3.19445e-09 * 2 -3.706517462235284e-01 -3.706517462578782e-01 3.43498e-11 2.98922e-10 3 -2.380241049160573e+00 -2.380241049175398e+00 1.48246e-11 7.65589e-10 ----------------------------------------------------------------------------------------------------- 17 U 1 4.638124767254554e-01 4.638124767357655e-01 1.03100e-11 2.98520e-10 2 7.370650829157567e-01 7.370650829151288e-01 6.27831e-13 2.49931e-10 3 -4.944181448470196e-02 -4.944181453193980e-02 4.72378e-11 3.46799e-10 ----------------------------------------------------------------------------------------------------- 18 Zr 1 -1.055691979498398e+00 -1.055691979450009e+00 4.83893e-11 4.67615e-10 2 5.021539109717462e-01 5.021539110105132e-01 3.87670e-11 6.20609e-11 3 -1.519328882965984e-01 -1.519328883017395e-01 5.14114e-12 1.40870e-10 ----------------------------------------------------------------------------------------------------- 19 U 1 1.880413872943661e+00 1.880413872898376e+00 4.52851e-11 2.01479e-10 2 -1.452835233178948e+00 -1.452835233157568e+00 2.13809e-11 1.44518e-10 3 -6.577720640990302e-01 -6.577720640381465e-01 6.08837e-11 5.93283e-11 ----------------------------------------------------------------------------------------------------- 20 U 1 -1.300810884493526e+00 -1.300810884405829e+00 8.76972e-11 3.40383e-10 2 2.076940087037318e+00 2.076940086989798e+00 4.75207e-11 4.35953e-11 3 -9.085024375761916e-01 -9.085024375678739e-01 8.31779e-12 2.84681e-10 ----------------------------------------------------------------------------------------------------- 21 Zr 1 3.763267578786706e-01 3.763267579008459e-01 2.21753e-11 2.06384e-10 2 -4.580682404725364e-01 -4.580682404839138e-01 1.13773e-11 4.99977e-10 3 -4.614599996166328e-01 -4.614599996146041e-01 2.02871e-12 3.39900e-10 ----------------------------------------------------------------------------------------------------- 22 U 1 6.582354061234374e-01 6.582354061020663e-01 2.13711e-11 2.62858e-10 2 1.383013752566850e+00 1.383013752556645e+00 1.02045e-11 1.11700e-10 3 -2.300666038128399e+00 -2.300666038123082e+00 5.31708e-12 8.78425e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 4.388003076747981e-01 4.388003076712634e-01 3.53467e-12 4.88771e-11 2 -1.443457886352354e+00 -1.443457886336581e+00 1.57723e-11 5.18317e-11 3 9.619924518656328e-01 9.619924518588470e-01 6.78579e-12 3.73036e-10 ----------------------------------------------------------------------------------------------------- 24 Zr 1 -1.549854292371902e+00 -1.549854292379227e+00 7.32570e-12 2.94302e-10 2 9.419312804882758e-01 9.419312804719479e-01 1.63279e-11 3.32273e-11 3 1.282720263932197e+00 1.282720263928149e+00 4.04787e-12 2.92608e-11 ----------------------------------------------------------------------------------------------------- 25 U 1 1.216430525943150e+00 1.216430525930523e+00 1.26275e-11 1.36773e-09 * 2 2.165395465733332e-01 2.165395466126772e-01 3.93440e-11 3.28435e-10 3 -2.934519990673291e-01 -2.934519990637728e-01 3.55632e-12 1.98192e-09 * ----------------------------------------------------------------------------------------------------- 26 U 1 -1.173286116484253e+00 -1.173286116329317e+00 1.54936e-10 3.09220e-10 2 1.060759869038158e+00 1.060759869068002e+00 2.98439e-11 2.44958e-10 3 2.571304249150558e-01 2.571304249097177e-01 5.33812e-12 9.23892e-11 ----------------------------------------------------------------------------------------------------- 27 Zr 1 -2.792101739733284e+00 -2.792101739680045e+00 5.32383e-11 2.20572e-09 * 2 -1.821095606082993e+00 -1.821095606061150e+00 2.18427e-11 6.78702e-10 3 7.954145517041433e-01 7.954145516989946e-01 5.14877e-12 1.37562e-10 ----------------------------------------------------------------------------------------------------- 28 U 1 7.348776689620465e-01 7.348776689739189e-01 1.18724e-11 1.62942e-10 2 -8.251231885584360e-01 -8.251231885571862e-01 1.24978e-12 7.21550e-09 * 3 -1.481355306862372e+00 -1.481355306855473e+00 6.89826e-12 1.92537e-10 ----------------------------------------------------------------------------------------------------- 29 U 1 2.547591142673140e+00 2.547591142654508e+00 1.86318e-11 3.77496e-10 2 -9.986474241539075e-01 -9.986474240414417e-01 1.12466e-10 2.75867e-10 3 -1.083294203068369e+00 -1.083294203080900e+00 1.25309e-11 1.31458e-10 ----------------------------------------------------------------------------------------------------- 30 U 1 8.040833386513629e-01 8.040833386835688e-01 3.22059e-11 1.20896e-09 * 2 -4.317686860107143e-01 -4.317686859819694e-01 2.87449e-11 2.06247e-10 3 2.017462991099996e+00 2.017462991116012e+00 1.60156e-11 1.87069e-10 ----------------------------------------------------------------------------------------------------- 31 U 1 -1.003541504744703e+00 -1.003541504670513e+00 7.41900e-11 1.44741e-10 2 6.550202110920944e-03 6.550202012781508e-03 9.81394e-11 2.44847e-10 3 -1.000418211855381e+00 -1.000418211859979e+00 4.59810e-12 3.12910e-10 ----------------------------------------------------------------------------------------------------- 32 U 1 1.462714663195276e+00 1.462714663090036e+00 1.05240e-10 5.46607e-10 2 1.238886994353579e+00 1.238886994325020e+00 2.85594e-11 2.49456e-10 3 5.365249665418789e-01 5.365249665717781e-01 2.98992e-11 2.54405e-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 discontinuities. Maximum error obtained for particle = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 1.49827e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.49827e-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 1.49827e-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.