!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ChoiKimSeol_2017_NiMn__MO_348689608050_000 Supported species : Mn Ni 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 = Mn | a0 = 3.685784339904785 | (Configuration in file "config-Mn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mn 1 3.596899482568304e-01 3.596899482560074e-01 8.23008e-13 1.25954e-09 * 2 -1.100574681652809e-02 -1.100574682443644e-02 7.90835e-12 2.10734e-11 3 -8.340174089616116e-02 -8.340174089297389e-02 3.18727e-12 6.43086e-11 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -4.610203690736125e-01 -4.610203690718161e-01 1.79640e-12 4.34757e-09 * 2 1.946064790118499e-01 1.946064790052748e-01 6.57507e-12 7.88153e-11 3 7.346884596329445e-01 7.346884596574235e-01 2.44790e-11 4.05479e-10 ----------------------------------------------------------------------------------------------------- 3 Mn 1 2.229989586822291e-01 2.229989586801379e-01 2.09116e-12 1.38296e-11 2 2.348055351761483e-01 2.348055351766020e-01 4.53720e-13 4.29275e-11 3 -5.195859096149961e-01 -5.195859096064784e-01 8.51763e-12 6.67193e-09 * ----------------------------------------------------------------------------------------------------- 4 Mn 1 8.212234593300723e-01 8.212234593286636e-01 1.40876e-12 6.96575e-11 2 3.367789879154019e-01 3.367789879337322e-01 1.83303e-11 1.36209e-10 3 -3.919064214833944e-02 -3.919064214279375e-02 5.54570e-12 8.00324e-12 ----------------------------------------------------------------------------------------------------- 5 Mn 1 4.036235622247968e-01 4.036235622627730e-01 3.79762e-11 5.73117e-11 2 2.142757691704026e-01 2.142757691716128e-01 1.21017e-12 1.27601e-10 3 5.125720312757692e-01 5.125720312708926e-01 4.87665e-12 9.13086e-11 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -4.552613587121571e-01 -4.552613586927353e-01 1.94218e-11 6.99920e-11 2 5.600776347466756e-02 5.600776345546365e-02 1.92039e-11 2.13230e-11 3 2.512000670612420e-01 2.512000670613698e-01 1.27787e-13 8.79710e-11 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -3.294744171991396e-01 -3.294744171769705e-01 2.21691e-11 5.03141e-11 2 -5.005135497689416e-01 -5.005135497588339e-01 1.01077e-11 7.50771e-11 3 -8.607553321343339e-01 -8.607553321164700e-01 1.78638e-11 1.44109e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 -2.856037458529315e-01 -2.856037458517061e-01 1.22541e-12 2.80989e-10 2 -1.124937205279348e+00 -1.124937205277862e+00 1.48614e-12 1.46425e-10 3 -8.770606743805488e-01 -8.770606743498368e-01 3.07120e-11 1.67532e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -1.382798632259060e-01 -1.382798632225362e-01 3.36980e-12 6.15889e-11 2 -6.362201434802647e-01 -6.362201435128324e-01 3.25677e-11 3.48925e-10 3 -8.100851146671235e-02 -8.100851144355163e-02 2.31607e-11 1.17861e-10 ----------------------------------------------------------------------------------------------------- 10 Mn 1 -1.601202289139265e-01 -1.601202288962086e-01 1.77179e-11 5.23678e-11 2 5.097572756740714e-01 5.097572756823286e-01 8.25728e-12 3.21018e-11 3 -4.778305398941283e-01 -4.778305399138816e-01 1.97534e-11 2.70076e-10 ----------------------------------------------------------------------------------------------------- 11 Mn 1 -1.012655204539614e+00 -1.012655204461626e+00 7.79883e-11 6.89708e-11 2 -6.215220485300303e-01 -6.215220485170829e-01 1.29474e-11 2.73562e-10 3 6.568491714508629e-01 6.568491714608399e-01 9.97702e-12 4.96174e-11 ----------------------------------------------------------------------------------------------------- 12 Mn 1 1.761011038479674e-01 1.761011038624135e-01 1.44461e-11 3.43920e-10 2 -3.077602724711820e-02 -3.077602724223015e-02 4.88806e-12 2.67664e-10 3 4.546931007461961e-01 4.546931007522315e-01 6.03534e-12 3.06704e-10 ----------------------------------------------------------------------------------------------------- 13 Mn 1 -2.778316129829324e-01 -2.778316129855882e-01 2.65582e-12 5.78054e-09 * 2 -9.680071192018959e-01 -9.680071191622043e-01 3.96916e-11 3.01451e-10 3 -1.706572997311288e+00 -1.706572997298134e+00 1.31539e-11 2.24074e-10 ----------------------------------------------------------------------------------------------------- 14 Mn 1 1.621798058153274e-02 1.621798057658650e-02 4.94623e-12 1.85399e-10 2 3.019190102155414e-01 3.019190102114005e-01 4.14091e-12 2.13450e-11 3 -1.176022233059078e-01 -1.176022232871502e-01 1.87577e-11 4.61152e-11 ----------------------------------------------------------------------------------------------------- 15 Mn 1 1.744233948200097e+00 1.744233948207083e+00 6.98619e-12 1.11895e-10 2 -1.251917143279630e+00 -1.251917143268661e+00 1.09690e-11 1.65934e-10 3 3.503888993208992e-02 3.503888995568739e-02 2.35975e-11 1.53899e-10 ----------------------------------------------------------------------------------------------------- 16 Mn 1 -2.277480333686316e-01 -2.277480333813866e-01 1.27550e-11 9.21724e-11 2 1.663783646957056e+00 1.663783646982625e+00 2.55689e-11 8.95226e-11 3 4.652209585804850e-01 4.652209585559047e-01 2.45803e-11 4.58266e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 2.124508160620898e-01 2.124508160606035e-01 1.48628e-12 9.66841e-10 * 2 2.877906381854449e-01 2.877906381898563e-01 4.41142e-12 1.44158e-10 3 4.033986249602988e-02 4.033986246056880e-02 3.54611e-11 1.07025e-10 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -1.637719322100106e-01 -1.637719322367465e-01 2.67358e-11 2.48068e-10 2 3.084520465765171e-01 3.084520465844470e-01 7.92988e-12 3.76657e-10 3 8.152976000775350e-01 8.152976000800314e-01 2.49634e-12 1.11959e-10 ----------------------------------------------------------------------------------------------------- 19 Mn 1 2.209983041589878e-01 2.209983041761618e-01 1.71740e-11 6.57834e-10 2 4.711409540107500e-01 4.711409539693386e-01 4.14113e-11 6.55903e-11 3 -3.870306122344812e-01 -3.870306122381713e-01 3.69010e-12 2.03556e-11 ----------------------------------------------------------------------------------------------------- 20 Mn 1 5.067342862930355e-01 5.067342862749139e-01 1.81216e-11 1.19423e-10 2 1.811527644522020e-01 1.811527644059066e-01 4.62955e-11 6.21254e-11 3 -2.634819078648885e-01 -2.634819078595882e-01 5.30026e-12 1.29530e-08 * ----------------------------------------------------------------------------------------------------- 21 Mn 1 -5.159812150120311e-01 -5.159812150267304e-01 1.46994e-11 8.75486e-11 2 5.052768711913624e-01 5.052768711776094e-01 1.37530e-11 5.36721e-11 3 3.401158310296395e-01 3.401158310279372e-01 1.70236e-12 3.92303e-11 ----------------------------------------------------------------------------------------------------- 22 Mn 1 -1.022728358625183e-01 -1.022728358731032e-01 1.05849e-11 2.16196e-11 2 7.688818119269579e-01 7.688818119467692e-01 1.98113e-11 7.51409e-11 3 1.153618713123621e+00 1.153618713133463e+00 9.84235e-12 1.10477e-10 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -3.961110508283585e-01 -3.961110508359977e-01 7.63917e-12 6.79300e-09 * 2 4.162302083868013e-01 4.162302083810894e-01 5.71193e-12 3.21070e-10 3 -3.356216590774489e-01 -3.356216590599700e-01 1.74789e-11 1.29310e-10 ----------------------------------------------------------------------------------------------------- 24 Mn 1 1.192249159076723e-01 1.192249159094938e-01 1.82143e-12 9.12470e-11 2 -1.882091637678407e-01 -1.882091637716855e-01 3.84479e-12 4.91517e-10 3 -8.540124362345491e-01 -8.540124361951076e-01 3.94416e-11 1.08165e-10 ----------------------------------------------------------------------------------------------------- 25 Mn 1 2.043639858224988e-01 2.043639858182926e-01 4.20616e-12 2.47249e-10 2 -1.449306913347488e-01 -1.449306913505881e-01 1.58393e-11 1.11604e-09 * 3 1.075363028200193e-02 1.075363027532269e-02 6.67924e-12 2.57814e-10 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -4.462288025997083e-01 -4.462288026208127e-01 2.11045e-11 3.56822e-11 2 -2.005531028948165e-02 -2.005531026183265e-02 2.76490e-11 1.18442e-10 3 -5.958778523542765e-01 -5.958778523579028e-01 3.62632e-12 1.87922e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 5.169194667514799e-01 5.169194667018496e-01 4.96303e-11 9.90491e-10 * 2 -1.070361912697206e+00 -1.070361912682998e+00 1.42075e-11 1.75995e-10 3 -5.321970705534467e-02 -5.321970706875258e-02 1.34079e-11 1.38593e-09 * ----------------------------------------------------------------------------------------------------- 28 Mn 1 -4.213993466333010e-01 -4.213993466366782e-01 3.37719e-12 5.84149e-12 2 3.289679134241287e-01 3.289679134279190e-01 3.79030e-12 8.27139e-11 3 -2.396211859786047e-01 -2.396211859384762e-01 4.01286e-11 8.22283e-11 ----------------------------------------------------------------------------------------------------- 29 Mn 1 -3.390542226277232e-01 -3.390542226396901e-01 1.19669e-11 1.30987e-10 2 -3.621842340881632e-01 -3.621842340963233e-01 8.16003e-12 2.03013e-10 3 1.298394347934538e+00 1.298394348002597e+00 6.80598e-11 2.45347e-10 ----------------------------------------------------------------------------------------------------- 30 Mn 1 -6.538640457141701e-03 -6.538640475091050e-03 1.79493e-11 2.67049e-10 2 4.375820641852431e-01 4.375820641947059e-01 9.46276e-12 2.13988e-11 3 9.435012624591746e-01 9.435012624614426e-01 2.26796e-12 1.22389e-10 ----------------------------------------------------------------------------------------------------- 31 Mn 1 -2.632624206729370e-01 -2.632624206753157e-01 2.37865e-12 3.73840e-10 2 -5.431580215759771e-02 -5.431580215860732e-02 1.00961e-12 1.25918e-10 3 -3.183050971012098e-01 -3.183050971122808e-01 1.10710e-11 5.93083e-11 ----------------------------------------------------------------------------------------------------- 32 Mn 1 4.778345646532913e-01 4.778345646514002e-01 1.89115e-12 3.62695e-10 2 -2.324536419957512e-01 -2.324536420108434e-01 1.50922e-11 1.03215e-10 3 9.789510297108872e-02 9.789510297072175e-02 3.66970e-13 1.14254e-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 = 30, direction = 1: |F_model - F_numer| error = ----------------------- = 2.74512e-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 = Ni | a0 = 3.5213918685913086 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 4.225804492303794e-02 4.225804490608147e-02 1.69565e-11 6.31351e-11 2 -5.636310014140389e-03 -5.636310027240502e-03 1.31001e-11 9.22074e-11 3 6.590530685366840e-01 6.590530685908406e-01 5.41566e-11 1.60478e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.844458031860990e+00 -1.844458031845073e+00 1.59175e-11 1.50173e-10 2 -1.633755935063331e+00 -1.633755935034825e+00 2.85065e-11 1.23412e-10 3 7.445104080285289e-01 7.445104080123269e-01 1.62019e-11 6.52890e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 9.902509433575434e-01 9.902509433396827e-01 1.78607e-11 1.74864e-09 2 1.197398717161397e+00 1.197398717148669e+00 1.27283e-11 3.93240e-10 3 -1.418686087711387e+00 -1.418686087740282e+00 2.88953e-11 5.47146e-09 * ----------------------------------------------------------------------------------------------------- 4 Ni 1 7.958239163431094e-01 7.958239163351003e-01 8.00915e-12 3.12581e-09 * 2 -1.567989393399863e+00 -1.567989393398719e+00 1.14375e-12 2.57546e-10 3 1.242905909551254e+00 1.242905909600990e+00 4.97360e-11 2.72058e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -4.153384134892462e-01 -4.153384134717117e-01 1.75345e-11 9.65771e-11 2 8.835968149979149e-01 8.835968149776059e-01 2.03090e-11 1.16957e-10 3 8.012874027936062e-01 8.012874027704090e-01 2.31972e-11 7.97070e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -2.506021281009866e-01 -2.506021281046943e-01 3.70765e-12 6.59986e-10 2 -1.936444237287329e+00 -1.936444237260317e+00 2.70117e-11 1.08577e-10 3 -9.447300167490261e-01 -9.447300167654182e-01 1.63921e-11 1.63125e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 8.460041237331434e-01 8.460041236961444e-01 3.69990e-11 4.29489e-09 * 2 3.912249819813676e-01 3.912249819796355e-01 1.73206e-12 7.55774e-10 3 -7.371176165744352e-01 -7.371176166469027e-01 7.24675e-11 6.31680e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -1.487943657871107e+00 -1.487943657937601e+00 6.64939e-11 3.13302e-10 2 3.031688504630606e+00 3.031688504520625e+00 1.09981e-10 2.04932e-09 3 -6.167544955646082e+00 -6.167544955640463e+00 5.61862e-12 6.01629e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 6.704799488218387e-01 6.704799488222556e-01 4.16889e-13 2.08188e-10 2 8.535759578839307e-01 8.535759578397250e-01 4.42058e-11 2.26091e-10 3 -6.982861539273492e-01 -6.982861539222570e-01 5.09215e-12 1.85896e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.072240181972634e+00 1.072240181971589e+00 1.04539e-12 5.84026e-10 2 -5.472009198491843e-01 -5.472009198381204e-01 1.10639e-11 1.35480e-10 3 2.251365520911592e-01 2.251365520709646e-01 2.01947e-11 4.09974e-09 * ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.613086118247889e+00 1.613086118203770e+00 4.41194e-11 2.18997e-10 2 1.427864431451823e+00 1.427864431453182e+00 1.35891e-12 4.15001e-11 3 -2.073828389135453e+00 -2.073828389007932e+00 1.27520e-10 4.04361e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -2.343795206897346e-01 -2.343795206688055e-01 2.09291e-11 6.58518e-10 2 2.457932774004326e-01 2.457932773676703e-01 3.27624e-11 7.21473e-09 * 3 3.913424836251457e-01 3.913424836144702e-01 1.06756e-11 1.15201e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -9.147148313227796e-02 -9.147148316339571e-02 3.11177e-11 1.38820e-10 2 2.853112566530258e+00 2.853112566520206e+00 1.00520e-11 3.10613e-10 3 -1.036931848384375e+00 -1.036931848429140e+00 4.47651e-11 9.65453e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -7.922891076845009e-02 -7.922891077171336e-02 3.26326e-12 9.84788e-11 2 -9.790886562703903e-01 -9.790886562661913e-01 4.19897e-12 1.53077e-10 3 7.420299720184655e-02 7.420299719419680e-02 7.64974e-12 4.11757e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 2.219954101421601e+00 2.219954101557013e+00 1.35412e-10 6.19444e-10 2 2.042279941924797e+00 2.042279941974583e+00 4.97855e-11 6.19718e-11 3 2.365330818755016e+00 2.365330818733991e+00 2.10250e-11 1.96885e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.090450571297558e+00 -1.090450571305363e+00 7.80442e-12 3.74022e-10 2 -1.026101700756441e+00 -1.026101700749902e+00 6.53899e-12 1.84941e-10 3 4.730844566390513e-01 4.730844566323310e-01 6.72029e-12 4.93758e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.413046958802447e-01 -1.413046958745584e-01 5.68628e-12 4.01698e-11 2 6.077306316463663e-01 6.077306316331320e-01 1.32343e-11 1.21888e-09 3 7.196591155966117e-01 7.196591155968723e-01 2.60680e-13 2.03128e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.333617576893534e+00 -1.333617576871843e+00 2.16911e-11 5.35129e-10 2 -1.395530885134031e+00 -1.395530885092700e+00 4.13318e-11 3.10573e-10 3 -1.058029476475776e+00 -1.058029476482114e+00 6.33760e-12 3.24104e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.931262216475904e+00 -1.931262216452558e+00 2.33462e-11 4.71057e-09 * 2 -1.734167450144944e+00 -1.734167450106141e+00 3.88032e-11 6.74090e-11 3 -4.310560340077683e-01 -4.310560339871866e-01 2.05817e-11 1.70816e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -5.170471744839277e-01 -5.170471745047230e-01 2.07954e-11 3.63977e-09 * 2 4.960474447472568e-01 4.960474447578332e-01 1.05765e-11 2.43038e-09 3 4.759246918058878e-01 4.759246917689709e-01 3.69169e-11 4.35409e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.574774501742057e+00 -1.574774501763631e+00 2.15741e-11 3.93514e-10 2 -6.706786912335257e+00 -6.706786912251987e+00 8.32703e-11 2.48851e-10 3 4.481384560351190e+00 4.481384560326837e+00 2.43530e-11 5.16848e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.581067210274412e+00 4.581067210275329e+00 9.16600e-13 4.96334e-10 2 -1.788523470472748e+00 -1.788523470493492e+00 2.07434e-11 4.78502e-09 * 3 -1.452147369988792e+00 -1.452147370025901e+00 3.71090e-11 3.84468e-11 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -7.206718729075714e-01 -7.206718728640283e-01 4.35431e-11 6.63966e-09 * 2 6.565432647709710e-01 6.565432647740059e-01 3.03491e-12 5.65320e-11 3 -1.025669061816474e+00 -1.025669061818341e+00 1.86784e-12 1.98632e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.811491693579283e+00 1.811491693614065e+00 3.47822e-11 2.58467e-10 2 2.612249759668137e+00 2.612249759664014e+00 4.12248e-12 1.80749e-10 3 3.159655987087969e+00 3.159655987109450e+00 2.14815e-11 1.53151e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.061858814621938e-02 -4.061858818831136e-02 4.20920e-11 6.52538e-10 2 -6.788783012163399e-01 -6.788783011978216e-01 1.85183e-11 8.58308e-11 3 1.679985371475124e+00 1.679985371456542e+00 1.85811e-11 3.02066e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -2.586596165925354e+00 -2.586596165903231e+00 2.21232e-11 6.66472e-10 2 -3.221706281341996e-01 -3.221706281423595e-01 8.15992e-12 1.13643e-09 3 -3.882513013151539e+00 -3.882513013114301e+00 3.72387e-11 2.95656e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -2.954414105178691e+00 -2.954414105177102e+00 1.58851e-12 1.27634e-10 2 -2.305544985136210e+00 -2.305544985124580e+00 1.16307e-11 5.13443e-11 3 -1.850367630341437e-01 -1.850367630410367e-01 6.89299e-12 3.36021e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 2.182626945735417e-01 2.182626945761597e-01 2.61802e-12 2.42017e-10 2 -7.076896284901780e-01 -7.076896284892804e-01 8.97615e-13 1.06451e-10 3 -7.279474355420325e-02 -7.279474358005876e-02 2.58555e-11 1.31208e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -2.545271437856453e+00 -2.545271437788077e+00 6.83755e-11 5.64927e-10 2 3.484974894669120e+00 3.484974894661567e+00 7.55351e-12 1.47073e-09 3 3.930002741997223e-01 3.930002739937690e-01 2.05953e-10 1.00486e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -5.386843098907163e-01 -5.386843099167790e-01 2.60627e-11 1.41153e-09 2 4.708712269053738e-01 4.708712269327433e-01 2.73696e-11 7.60048e-09 * 3 -6.742630036311694e-01 -6.742630036254570e-01 5.71243e-12 1.94608e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.367268643295090e-01 -1.367268643342358e-01 4.72683e-12 2.86935e-10 2 5.708972792868960e-01 5.708972793255616e-01 3.86655e-11 3.48135e-11 3 2.109026960386487e+00 2.109026960228717e+00 1.57771e-10 8.41126e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 5.653943249672497e+00 5.653943249684408e+00 1.19114e-11 1.22099e-10 2 1.509659718047940e+00 1.509659718029952e+00 1.79878e-11 6.57705e-11 3 1.863143475662687e+00 1.863143475691643e+00 2.89553e-11 1.97406e-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 = 1, direction = 2: |F_model - F_numer| error = ----------------------- = 2.32424e-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. MIXED STRUCTURE -- Species = Mn Ni | a0 = 3.6026663948730855 | (Configuration in file "config-MnNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -5.286516201812190e-01 -5.286516201893645e-01 8.14548e-12 1.30298e-10 2 -1.802993126937962e+00 -1.802993126953293e+00 1.53308e-11 2.52085e-11 3 -1.388493215300309e+00 -1.388493215301332e+00 1.02296e-12 2.00771e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 7.965919684249763e-02 7.965919687088197e-02 2.83843e-11 2.50859e-10 2 1.596163749937419e+00 1.596163750002671e+00 6.52522e-11 1.64504e-10 3 -6.508945711768597e-01 -6.508945711591199e-01 1.77398e-11 7.53150e-11 ----------------------------------------------------------------------------------------------------- 3 Mn 1 -8.234299160627561e-01 -8.234299160423855e-01 2.03706e-11 2.42609e-10 2 -6.817097487168750e-01 -6.817097487359287e-01 1.90538e-11 2.90978e-11 3 1.283720462274684e-01 1.283720462451199e-01 1.76515e-11 2.17823e-10 ----------------------------------------------------------------------------------------------------- 4 Mn 1 1.054473725607142e-01 1.054473725531528e-01 7.56144e-12 1.40759e-10 2 1.524613918976543e+00 1.524613918956099e+00 2.04436e-11 1.27989e-10 3 1.389714521404979e+00 1.389714521393558e+00 1.14204e-11 2.48290e-10 ----------------------------------------------------------------------------------------------------- 5 Mn 1 5.691844250664314e-01 5.691844250547856e-01 1.16458e-11 6.97153e-10 2 -1.569709188127386e+00 -1.569709188140638e+00 1.32518e-11 6.15437e-11 3 -1.430632203841104e+00 -1.430632203815192e+00 2.59122e-11 3.51875e-10 ----------------------------------------------------------------------------------------------------- 6 Mn 1 1.246231674965297e+00 1.246231674975055e+00 9.75842e-12 1.06618e-10 2 -1.429721509777147e+00 -1.429721509791801e+00 1.46534e-11 2.15706e-09 * 3 -3.653275883230978e-01 -3.653275883013558e-01 2.17419e-11 1.00999e-08 * ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.147021889423534e-01 -1.147021889247906e-01 1.75628e-11 5.18569e-09 * 2 3.762974309965351e-01 3.762974310115243e-01 1.49892e-11 1.35291e-10 3 1.315032563522008e-01 1.315032563555583e-01 3.35751e-12 1.00868e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 -6.706596973621602e-01 -6.706596973474571e-01 1.47031e-11 6.21623e-10 2 1.609054060664531e+00 1.609054060669384e+00 4.85256e-12 2.58452e-10 3 1.370390608106689e+00 1.370390608145389e+00 3.87006e-11 5.73011e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 6.573364588905584e-01 6.573364588827693e-01 7.78910e-12 1.60109e-10 2 1.032208523326158e-01 1.032208523127411e-01 1.98747e-11 1.55173e-10 3 4.668474120166355e-01 4.668474120187567e-01 2.12119e-12 9.86495e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 9.365528600993266e-02 9.365528602339779e-02 1.34651e-11 2.40665e-10 2 -7.652505026498974e-01 -7.652505026308271e-01 1.90703e-11 9.94630e-11 3 9.932489292917128e-01 9.932489293031944e-01 1.14816e-11 2.72719e-10 ----------------------------------------------------------------------------------------------------- 11 Mn 1 3.393330782183977e-02 3.393330783247930e-02 1.06395e-11 7.52836e-10 2 1.363477628338950e+00 1.363477628323962e+00 1.49885e-11 1.54907e-11 3 -4.872737187371684e-01 -4.872737187593084e-01 2.21400e-11 1.75621e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 5.017437587602696e-01 5.017437587580680e-01 2.20157e-12 1.49877e-10 2 -9.006514422454330e-01 -9.006514422397320e-01 5.70100e-12 2.60315e-10 3 -4.035027892060991e-01 -4.035027892046181e-01 1.48104e-12 2.46390e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.362114693001638e+00 -2.362114693011091e+00 9.45288e-12 3.23670e-11 2 1.130775540645234e+00 1.130775540639591e+00 5.64282e-12 3.52668e-09 * 3 -4.132051609802456e-01 -4.132051610019138e-01 2.16682e-11 2.39655e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -6.152626516989068e-01 -6.152626516904939e-01 8.41294e-12 9.55425e-12 2 -1.003485820611975e+00 -1.003485820606830e+00 5.14544e-12 1.31708e-10 3 8.851526398183066e-01 8.851526398109998e-01 7.30682e-12 7.93919e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.564720588182792e+00 1.564720588041618e+00 1.41174e-10 5.76025e-10 2 8.966468141982439e-01 8.966468142335051e-01 3.52612e-11 3.00986e-10 3 6.348146152661681e-01 6.348146153038801e-01 3.77119e-11 7.75309e-11 ----------------------------------------------------------------------------------------------------- 16 Mn 1 -9.347410771486178e-01 -9.347410771521851e-01 3.56737e-12 1.40291e-10 2 8.652458538979304e-01 8.652458538673271e-01 3.06033e-11 1.05743e-10 3 -1.615377321445574e+00 -1.615377321442206e+00 3.36842e-12 1.38557e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 6.756813532122359e-01 6.756813532130572e-01 8.21343e-13 2.60897e-11 2 5.354220760324873e-01 5.354220760250084e-01 7.47891e-12 3.06432e-11 3 3.666644392610991e-01 3.666644392684940e-01 7.39486e-12 3.41397e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -3.799687208440876e-01 -3.799687208812950e-01 3.72074e-11 1.60386e-10 2 7.181331802561065e-01 7.181331802792885e-01 2.31820e-11 3.78646e-10 3 8.722193485268495e-01 8.722193485125288e-01 1.43207e-11 2.82182e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 2.438432286536520e+00 2.438432286537948e+00 1.42775e-12 4.91087e-11 2 -2.299818100829100e+00 -2.299818100783404e+00 4.56963e-11 1.05376e-10 3 -5.816865050843458e-01 -5.816865050707425e-01 1.36033e-11 2.61345e-10 ----------------------------------------------------------------------------------------------------- 20 Mn 1 -1.911815545558966e+00 -1.911815545562172e+00 3.20610e-12 1.26606e-10 2 2.480989279981618e+00 2.480989279961283e+00 2.03357e-11 1.00997e-09 3 -7.112237358879712e-01 -7.112237358738808e-01 1.40904e-11 6.90483e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.172733593371645e+00 1.172733593336617e+00 3.50289e-11 5.06197e-11 2 2.451534463832634e-01 2.451534464023336e-01 1.90701e-11 8.14592e-11 3 1.302750744970712e+00 1.302750744989775e+00 1.90634e-11 3.37357e-11 ----------------------------------------------------------------------------------------------------- 22 Mn 1 -2.500999738514594e-01 -2.500999738649842e-01 1.35248e-11 1.95064e-10 2 -1.117858133337915e+00 -1.117858133302760e+00 3.51548e-11 1.72862e-10 3 4.472458424666249e-01 4.472458424426787e-01 2.39462e-11 2.67727e-09 * ----------------------------------------------------------------------------------------------------- 23 Mn 1 1.122111111921205e+00 1.122111111908424e+00 1.27804e-11 1.08903e-10 2 -1.187570443738352e+00 -1.187570443727759e+00 1.05931e-11 1.07453e-10 3 -3.952353392614770e-01 -3.952353392556462e-01 5.83078e-12 7.98956e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -2.020496027088525e+00 -2.020496027068028e+00 2.04965e-11 2.46359e-10 2 1.556388799578228e+00 1.556388799583672e+00 5.44387e-12 9.16004e-09 * 3 -2.881254861409850e-01 -2.881254861162219e-01 2.47631e-11 5.51215e-11 ----------------------------------------------------------------------------------------------------- 25 Mn 1 6.634282425749588e-01 6.634282425998025e-01 2.48437e-11 6.66643e-11 2 1.204118276861364e-01 1.204118275841273e-01 1.02009e-10 4.40975e-10 3 2.164181734113638e-01 2.164181735128184e-01 1.01455e-10 4.20863e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -6.346222165157120e-01 -6.346222165053179e-01 1.03941e-11 8.92804e-11 2 -8.665955680328078e-01 -8.665955680738645e-01 4.10567e-11 8.97855e-10 3 9.247479736581882e-01 9.247479736298667e-01 2.83215e-11 3.06788e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -7.831975938169508e-01 -7.831975938140214e-01 2.92932e-12 1.03878e-10 2 -1.575870721552367e+00 -1.575870721522218e+00 3.01492e-11 3.22150e-10 3 1.468574194330918e-02 1.468574190829783e-02 3.50113e-11 2.42511e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -1.008038439265211e-01 -1.008038439352767e-01 8.75559e-12 3.41222e-10 2 2.913359948627769e-01 2.913359949626044e-01 9.98275e-11 1.36687e-10 3 -5.369832865003538e-01 -5.369832863729345e-01 1.27419e-10 1.22656e-10 ----------------------------------------------------------------------------------------------------- 29 Mn 1 8.536959578253891e-01 8.536959579019058e-01 7.65167e-11 3.63952e-10 2 -4.491011525248980e-01 -4.491011525336107e-01 8.71275e-12 1.44765e-10 3 -1.183337674709423e+00 -1.183337674693777e+00 1.56462e-11 1.94414e-10 ----------------------------------------------------------------------------------------------------- 30 Mn 1 3.050809010524202e-01 3.050809010401381e-01 1.22821e-11 3.71981e-10 2 -3.136001801168379e-01 -3.136001801077536e-01 9.08429e-12 6.28291e-09 * 3 7.065304077038597e-01 7.065304077136054e-01 9.74576e-12 1.19674e-09 * ----------------------------------------------------------------------------------------------------- 31 Mn 1 -3.857114573368380e-01 -3.857114572924869e-01 4.43511e-11 2.70781e-10 2 -3.399396356569007e-02 -3.399396354576208e-02 1.99280e-11 3.58239e-10 3 -3.507908824802498e-01 -3.507908824788921e-01 1.35775e-12 2.92305e-10 ----------------------------------------------------------------------------------------------------- 32 Mn 1 4.332017077420046e-01 4.332017077493280e-01 7.32342e-12 5.28609e-10 2 5.845991479960236e-01 5.845991480513189e-01 5.52952e-11 1.35917e-10 3 -4.921722135090280e-02 -4.921722136657525e-02 1.56725e-11 2.35102e-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 = 27, direction = 3: |F_model - F_numer| error = ----------------------- = 2.38404e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.74512e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.74512e-09 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.