!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_002 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 3.596899482568305e-01 3.596899482560073e-01 8.23175e-13 1.25954e-09 * 2 -1.100574681652810e-02 -1.100574682443645e-02 7.90835e-12 2.10734e-11 3 -8.340174089616113e-02 -8.340174089297399e-02 3.18714e-12 6.43085e-11 ----------------------------------------------------------------------------------------------------- 2 Mn 1 -4.610203690736125e-01 -4.610203690718160e-01 1.79651e-12 4.34757e-09 * 2 1.946064790118499e-01 1.946064790052748e-01 6.57510e-12 7.88155e-11 3 7.346884596329445e-01 7.346884596574240e-01 2.44795e-11 4.05479e-10 ----------------------------------------------------------------------------------------------------- 3 Mn 1 2.229989586822291e-01 2.229989586801381e-01 2.09102e-12 1.38295e-11 2 2.348055351761483e-01 2.348055351766022e-01 4.53915e-13 4.29274e-11 3 -5.195859096149961e-01 -5.195859096064782e-01 8.51785e-12 6.67193e-09 * ----------------------------------------------------------------------------------------------------- 4 Mn 1 8.212234593300723e-01 8.212234593286643e-01 1.40810e-12 6.96572e-11 2 3.367789879154019e-01 3.367789879337325e-01 1.83306e-11 1.36209e-10 3 -3.919064214833944e-02 -3.919064214279380e-02 5.54565e-12 8.00322e-12 ----------------------------------------------------------------------------------------------------- 5 Mn 1 4.036235622247968e-01 4.036235622627740e-01 3.79772e-11 5.73123e-11 2 2.142757691704026e-01 2.142757691716130e-01 1.21037e-12 1.27601e-10 3 5.125720312757692e-01 5.125720312708930e-01 4.87621e-12 9.13085e-11 ----------------------------------------------------------------------------------------------------- 6 Mn 1 -4.552613587121571e-01 -4.552613586927357e-01 1.94214e-11 6.99922e-11 2 5.600776347466756e-02 5.600776345546365e-02 1.92039e-11 2.13231e-11 3 2.512000670612420e-01 2.512000670613700e-01 1.28064e-13 8.79710e-11 ----------------------------------------------------------------------------------------------------- 7 Mn 1 -3.294744171991396e-01 -3.294744171769708e-01 2.21688e-11 5.03140e-11 2 -5.005135497689416e-01 -5.005135497588343e-01 1.01072e-11 7.50769e-11 3 -8.607553321343339e-01 -8.607553321164708e-01 1.78630e-11 1.44109e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 -2.856037458529315e-01 -2.856037458517063e-01 1.22513e-12 2.80989e-10 2 -1.124937205279348e+00 -1.124937205277863e+00 1.48526e-12 1.46425e-10 3 -8.770606743805488e-01 -8.770606743498374e-01 3.07114e-11 1.67532e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 -1.382798632259060e-01 -1.382798632225363e-01 3.36969e-12 6.15887e-11 2 -6.362201434802647e-01 -6.362201435128328e-01 3.25682e-11 3.48925e-10 3 -8.100851146671235e-02 -8.100851144355171e-02 2.31606e-11 1.17861e-10 ----------------------------------------------------------------------------------------------------- 10 Mn 1 -1.601202289139265e-01 -1.601202288962087e-01 1.77179e-11 5.23679e-11 2 5.097572756740714e-01 5.097572756823292e-01 8.25784e-12 3.21015e-11 3 -4.778305398941283e-01 -4.778305399138820e-01 1.97538e-11 2.70076e-10 ----------------------------------------------------------------------------------------------------- 11 Mn 1 -1.012655204539614e+00 -1.012655204461627e+00 7.79876e-11 6.89708e-11 2 -6.215220485300302e-01 -6.215220485170833e-01 1.29470e-11 2.73562e-10 3 6.568491714508629e-01 6.568491714608405e-01 9.97769e-12 4.96176e-11 ----------------------------------------------------------------------------------------------------- 12 Mn 1 1.761011038479674e-01 1.761011038624134e-01 1.44460e-11 3.43920e-10 2 -3.077602724711820e-02 -3.077602724223017e-02 4.88803e-12 2.67664e-10 3 4.546931007461961e-01 4.546931007522318e-01 6.03573e-12 3.06704e-10 ----------------------------------------------------------------------------------------------------- 13 Mn 1 -2.778316129829324e-01 -2.778316129855880e-01 2.65565e-12 5.78054e-09 * 2 -9.680071192018959e-01 -9.680071191622048e-01 3.96910e-11 3.01450e-10 3 -1.706572997311288e+00 -1.706572997298135e+00 1.31524e-11 2.24073e-10 ----------------------------------------------------------------------------------------------------- 14 Mn 1 1.621798058153274e-02 1.621798057658652e-02 4.94621e-12 1.85399e-10 2 3.019190102155414e-01 3.019190102114009e-01 4.14052e-12 2.13445e-11 3 -1.176022233059078e-01 -1.176022232871502e-01 1.87576e-11 4.61152e-11 ----------------------------------------------------------------------------------------------------- 15 Mn 1 1.744233948200097e+00 1.744233948207084e+00 6.98730e-12 1.11894e-10 2 -1.251917143279630e+00 -1.251917143268661e+00 1.09683e-11 1.65933e-10 3 3.503888993208992e-02 3.503888995568744e-02 2.35975e-11 1.53899e-10 ----------------------------------------------------------------------------------------------------- 16 Mn 1 -2.277480333686316e-01 -2.277480333813868e-01 1.27552e-11 9.21724e-11 2 1.663783646957056e+00 1.663783646982626e+00 2.55707e-11 8.95228e-11 3 4.652209585804850e-01 4.652209585559051e-01 2.45799e-11 4.58266e-10 ----------------------------------------------------------------------------------------------------- 17 Mn 1 2.124508160620898e-01 2.124508160606034e-01 1.48639e-12 9.66841e-10 * 2 2.877906381854449e-01 2.877906381898566e-01 4.41175e-12 1.44158e-10 3 4.033986249602988e-02 4.033986246056883e-02 3.54611e-11 1.07025e-10 ----------------------------------------------------------------------------------------------------- 18 Mn 1 -1.637719322100106e-01 -1.637719322367466e-01 2.67360e-11 2.48068e-10 2 3.084520465765171e-01 3.084520465844472e-01 7.93010e-12 3.76657e-10 3 8.152976000775350e-01 8.152976000800322e-01 2.49711e-12 1.11959e-10 ----------------------------------------------------------------------------------------------------- 19 Mn 1 2.209983041589878e-01 2.209983041761620e-01 1.71742e-11 6.57834e-10 2 4.711409540107500e-01 4.711409539693391e-01 4.14109e-11 6.55903e-11 3 -3.870306122344812e-01 -3.870306122381715e-01 3.69033e-12 2.03558e-11 ----------------------------------------------------------------------------------------------------- 20 Mn 1 5.067342862930355e-01 5.067342862749143e-01 1.81212e-11 1.19423e-10 2 1.811527644522020e-01 1.811527644059068e-01 4.62953e-11 6.21256e-11 3 -2.634819078648885e-01 -2.634819078595881e-01 5.30037e-12 1.29530e-08 * ----------------------------------------------------------------------------------------------------- 21 Mn 1 -5.159812150120311e-01 -5.159812150267312e-01 1.47001e-11 8.75482e-11 2 5.052768711913624e-01 5.052768711776101e-01 1.37523e-11 5.36715e-11 3 3.401158310296395e-01 3.401158310279375e-01 1.70203e-12 3.92302e-11 ----------------------------------------------------------------------------------------------------- 22 Mn 1 -1.022728358625183e-01 -1.022728358731033e-01 1.05850e-11 2.16196e-11 2 7.688818119269579e-01 7.688818119467700e-01 1.98120e-11 7.51407e-11 3 1.153618713123621e+00 1.153618713133464e+00 9.84302e-12 1.10477e-10 ----------------------------------------------------------------------------------------------------- 23 Mn 1 -3.961110508283585e-01 -3.961110508359975e-01 7.63895e-12 6.79300e-09 * 2 4.162302083868013e-01 4.162302083810898e-01 5.71154e-12 3.21070e-10 3 -3.356216590774489e-01 -3.356216590599703e-01 1.74786e-11 1.29310e-10 ----------------------------------------------------------------------------------------------------- 24 Mn 1 1.192249159076723e-01 1.192249159094937e-01 1.82138e-12 9.12470e-11 2 -1.882091637678407e-01 -1.882091637716856e-01 3.84492e-12 4.91517e-10 3 -8.540124362345491e-01 -8.540124361951084e-01 3.94408e-11 1.08165e-10 ----------------------------------------------------------------------------------------------------- 25 Mn 1 2.043639858224988e-01 2.043639858182928e-01 4.20600e-12 2.47249e-10 2 -1.449306913347488e-01 -1.449306913505882e-01 1.58394e-11 1.11604e-09 * 3 1.075363028200193e-02 1.075363027532270e-02 6.67923e-12 2.57814e-10 ----------------------------------------------------------------------------------------------------- 26 Mn 1 -4.462288025997083e-01 -4.462288026208130e-01 2.11047e-11 3.56821e-11 2 -2.005531028948165e-02 -2.005531026183267e-02 2.76490e-11 1.18442e-10 3 -5.958778523542765e-01 -5.958778523579031e-01 3.62665e-12 1.87922e-10 ----------------------------------------------------------------------------------------------------- 27 Mn 1 5.169194667514799e-01 5.169194667018501e-01 4.96299e-11 9.90490e-10 * 2 -1.070361912697206e+00 -1.070361912682999e+00 1.42066e-11 1.75994e-10 3 -5.321970705534467e-02 -5.321970706875263e-02 1.34080e-11 1.38593e-09 * ----------------------------------------------------------------------------------------------------- 28 Mn 1 -4.213993466333010e-01 -4.213993466366784e-01 3.37746e-12 5.84160e-12 2 3.289679134241287e-01 3.289679134279193e-01 3.79063e-12 8.27139e-11 3 -2.396211859786047e-01 -2.396211859384763e-01 4.01284e-11 8.22283e-11 ----------------------------------------------------------------------------------------------------- 29 Mn 1 -3.390542226277232e-01 -3.390542226396904e-01 1.19672e-11 1.30987e-10 2 -3.621842340881632e-01 -3.621842340963236e-01 8.16036e-12 2.03013e-10 3 1.298394347934538e+00 1.298394348002599e+00 6.80609e-11 2.45348e-10 ----------------------------------------------------------------------------------------------------- 30 Mn 1 -6.538640457141701e-03 -6.538640475091055e-03 1.79494e-11 2.67049e-10 2 4.375820641852431e-01 4.375820641947063e-01 9.46315e-12 2.13988e-11 3 9.435012624591746e-01 9.435012624614434e-01 2.26874e-12 1.22389e-10 ----------------------------------------------------------------------------------------------------- 31 Mn 1 -2.632624206729370e-01 -2.632624206753159e-01 2.37882e-12 3.73840e-10 2 -5.431580215759771e-02 -5.431580215860737e-02 1.00966e-12 1.25918e-10 3 -3.183050971012098e-01 -3.183050971122809e-01 1.10711e-11 5.93081e-11 ----------------------------------------------------------------------------------------------------- 32 Mn 1 4.778345646532913e-01 4.778345646514006e-01 1.89077e-12 3.62695e-10 2 -2.324536419957512e-01 -2.324536420108436e-01 1.50925e-11 1.03215e-10 3 9.789510297108872e-02 9.789510297072179e-02 3.66929e-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 4.225804490608150e-02 1.69564e-11 6.31351e-11 2 -5.636310014140389e-03 -5.636310027240491e-03 1.31001e-11 9.22074e-11 3 6.590530685366840e-01 6.590530685908410e-01 5.41570e-11 1.60478e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.844458031860990e+00 -1.844458031845074e+00 1.59159e-11 1.50173e-10 2 -1.633755935063331e+00 -1.633755935034826e+00 2.85054e-11 1.23412e-10 3 7.445104080285289e-01 7.445104080123275e-01 1.62014e-11 6.52890e-11 ----------------------------------------------------------------------------------------------------- 3 Ni 1 9.902509433575434e-01 9.902509433396822e-01 1.78612e-11 1.74864e-09 2 1.197398717161397e+00 1.197398717148670e+00 1.27276e-11 3.93241e-10 3 -1.418686087711387e+00 -1.418686087740282e+00 2.88947e-11 5.47146e-09 * ----------------------------------------------------------------------------------------------------- 4 Ni 1 7.958239163431094e-01 7.958239163350999e-01 8.00959e-12 3.12581e-09 * 2 -1.567989393399863e+00 -1.567989393398721e+00 1.14264e-12 2.57546e-10 3 1.242905909551254e+00 1.242905909600991e+00 4.97367e-11 2.72057e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 -4.153384134892462e-01 -4.153384134717121e-01 1.75341e-11 9.65771e-11 2 8.835968149979149e-01 8.835968149776067e-01 2.03082e-11 1.16957e-10 3 8.012874027936062e-01 8.012874027704098e-01 2.31964e-11 7.97070e-11 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -2.506021281009866e-01 -2.506021281046945e-01 3.70787e-12 6.59987e-10 2 -1.936444237287329e+00 -1.936444237260319e+00 2.70102e-11 1.08577e-10 3 -9.447300167490261e-01 -9.447300167654191e-01 1.63930e-11 1.63125e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 8.460041237331434e-01 8.460041236961442e-01 3.69992e-11 4.29489e-09 * 2 3.912249819813676e-01 3.912249819796353e-01 1.73228e-12 7.55774e-10 3 -7.371176165744352e-01 -7.371176166469032e-01 7.24680e-11 6.31687e-11 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -1.487943657871107e+00 -1.487943657937602e+00 6.64948e-11 3.13301e-10 2 3.031688504630606e+00 3.031688504520627e+00 1.09979e-10 2.04933e-09 3 -6.167544955646082e+00 -6.167544955640468e+00 5.61329e-12 6.01629e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 6.704799488218387e-01 6.704799488222560e-01 4.17333e-13 2.08188e-10 2 8.535759578839307e-01 8.535759578397256e-01 4.42051e-11 2.26091e-10 3 -6.982861539273492e-01 -6.982861539222576e-01 5.09159e-12 1.85897e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.072240181972634e+00 1.072240181971589e+00 1.04472e-12 5.84026e-10 2 -5.472009198491843e-01 -5.472009198381208e-01 1.10635e-11 1.35479e-10 3 2.251365520911592e-01 2.251365520709644e-01 2.01948e-11 4.09974e-09 * ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.613086118247889e+00 1.613086118203771e+00 4.41183e-11 2.18997e-10 2 1.427864431451823e+00 1.427864431453184e+00 1.36047e-12 4.15001e-11 3 -2.073828389135453e+00 -2.073828389007931e+00 1.27522e-10 4.04364e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -2.343795206897346e-01 -2.343795206688054e-01 2.09293e-11 6.58518e-10 2 2.457932774004326e-01 2.457932773676701e-01 3.27625e-11 7.21473e-09 * 3 3.913424836251457e-01 3.913424836144704e-01 1.06753e-11 1.15200e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -9.147148313227796e-02 -9.147148316339578e-02 3.11178e-11 1.38820e-10 2 2.853112566530258e+00 2.853112566520208e+00 1.00497e-11 3.10612e-10 3 -1.036931848384375e+00 -1.036931848429141e+00 4.47662e-11 9.65453e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -7.922891076845009e-02 -7.922891077171343e-02 3.26333e-12 9.84788e-11 2 -9.790886562703903e-01 -9.790886562661922e-01 4.19809e-12 1.53076e-10 3 7.420299720184655e-02 7.420299719419685e-02 7.64970e-12 4.11757e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 2.219954101421601e+00 2.219954101557015e+00 1.35414e-10 6.19444e-10 2 2.042279941924797e+00 2.042279941974584e+00 4.97868e-11 6.19735e-11 3 2.365330818755016e+00 2.365330818733994e+00 2.10227e-11 1.96885e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -1.090450571297558e+00 -1.090450571305364e+00 7.80531e-12 3.74022e-10 2 -1.026101700756441e+00 -1.026101700749902e+00 6.53966e-12 1.84940e-10 3 4.730844566390513e-01 4.730844566323315e-01 6.71985e-12 4.93758e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.413046958802447e-01 -1.413046958745586e-01 5.68615e-12 4.01698e-11 2 6.077306316463663e-01 6.077306316331323e-01 1.32340e-11 1.21888e-09 3 7.196591155966117e-01 7.196591155968720e-01 2.60347e-13 2.03128e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -1.333617576893534e+00 -1.333617576871844e+00 2.16900e-11 5.35128e-10 2 -1.395530885134031e+00 -1.395530885092701e+00 4.13305e-11 3.10575e-10 3 -1.058029476475776e+00 -1.058029476482114e+00 6.33826e-12 3.24104e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -1.931262216475904e+00 -1.931262216452557e+00 2.33473e-11 4.71057e-09 * 2 -1.734167450144944e+00 -1.734167450106142e+00 3.88019e-11 6.74101e-11 3 -4.310560340077683e-01 -4.310560339871864e-01 2.05819e-11 1.70816e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -5.170471744839277e-01 -5.170471745047228e-01 2.07951e-11 3.63977e-09 * 2 4.960474447472568e-01 4.960474447578330e-01 1.05763e-11 2.43038e-09 3 4.759246918058878e-01 4.759246917689713e-01 3.69164e-11 4.35412e-11 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -1.574774501742057e+00 -1.574774501763633e+00 2.15756e-11 3.93513e-10 2 -6.706786912335257e+00 -6.706786912251993e+00 8.32641e-11 2.48854e-10 3 4.481384560351190e+00 4.481384560326842e+00 2.43476e-11 5.16854e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.581067210274412e+00 4.581067210275332e+00 9.20153e-13 4.96337e-10 2 -1.788523470472748e+00 -1.788523470493491e+00 2.07427e-11 4.78502e-09 * 3 -1.452147369988792e+00 -1.452147370025902e+00 3.71101e-11 3.84466e-11 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -7.206718729075714e-01 -7.206718728640280e-01 4.35434e-11 6.63966e-09 * 2 6.565432647709710e-01 6.565432647740065e-01 3.03546e-12 5.65326e-11 3 -1.025669061816474e+00 -1.025669061818342e+00 1.86851e-12 1.98632e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 1.811491693579283e+00 1.811491693614067e+00 3.47846e-11 2.58466e-10 2 2.612249759668137e+00 2.612249759664016e+00 4.12070e-12 1.80752e-10 3 3.159655987087969e+00 3.159655987109453e+00 2.14841e-11 1.53151e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -4.061858814621938e-02 -4.061858818831139e-02 4.20920e-11 6.52538e-10 2 -6.788783012163399e-01 -6.788783011978222e-01 1.85176e-11 8.58310e-11 3 1.679985371475124e+00 1.679985371456544e+00 1.85798e-11 3.02066e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -2.586596165925354e+00 -2.586596165903233e+00 2.21210e-11 6.66474e-10 2 -3.221706281341996e-01 -3.221706281423594e-01 8.15981e-12 1.13643e-09 3 -3.882513013151539e+00 -3.882513013114304e+00 3.72351e-11 2.95656e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -2.954414105178691e+00 -2.954414105177104e+00 1.58717e-12 1.27635e-10 2 -2.305544985136211e+00 -2.305544985124582e+00 1.16285e-11 5.13407e-11 3 -1.850367630341436e-01 -1.850367630410369e-01 6.89324e-12 3.36021e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 2.182626945735417e-01 2.182626945761599e-01 2.61821e-12 2.42017e-10 2 -7.076896284901780e-01 -7.076896284892813e-01 8.96727e-13 1.06451e-10 3 -7.279474355420325e-02 -7.279474358005883e-02 2.58556e-11 1.31208e-10 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -2.545271437856453e+00 -2.545271437788078e+00 6.83746e-11 5.64924e-10 2 3.484974894669120e+00 3.484974894661570e+00 7.55040e-12 1.47073e-09 3 3.930002741997223e-01 3.930002739937693e-01 2.05953e-10 1.00486e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -5.386843098907163e-01 -5.386843099167794e-01 2.60632e-11 1.41153e-09 2 4.708712269053738e-01 4.708712269327431e-01 2.73693e-11 7.60048e-09 * 3 -6.742630036311694e-01 -6.742630036254574e-01 5.71199e-12 1.94608e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 -1.367268643295090e-01 -1.367268643342359e-01 4.72694e-12 2.86935e-10 2 5.708972792868960e-01 5.708972793255620e-01 3.86660e-11 3.48134e-11 3 2.109026960386487e+00 2.109026960228717e+00 1.57771e-10 8.41128e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 5.653943249672497e+00 5.653943249684414e+00 1.19167e-11 1.22095e-10 2 1.509659718047941e+00 1.509659718029954e+00 1.79869e-11 6.57694e-11 3 1.863143475662687e+00 1.863143475691644e+00 2.89568e-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 = ----------------------- = 2.32423e-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 -5.286516201893655e-01 8.14648e-12 1.30298e-10 2 -1.802993126937962e+00 -1.802993126953294e+00 1.53322e-11 2.52087e-11 3 -1.388493215300309e+00 -1.388493215301333e+00 1.02407e-12 2.00773e-11 ----------------------------------------------------------------------------------------------------- 2 Ni 1 7.965919684249763e-02 7.965919687088202e-02 2.83844e-11 2.50859e-10 2 1.596163749937419e+00 1.596163750002673e+00 6.52540e-11 1.64506e-10 3 -6.508945711768597e-01 -6.508945711591204e-01 1.77393e-11 7.53153e-11 ----------------------------------------------------------------------------------------------------- 3 Mn 1 -8.234299160627561e-01 -8.234299160423861e-01 2.03699e-11 2.42609e-10 2 -6.817097487168750e-01 -6.817097487359295e-01 1.90545e-11 2.90979e-11 3 1.283720462274684e-01 1.283720462451201e-01 1.76517e-11 2.17823e-10 ----------------------------------------------------------------------------------------------------- 4 Mn 1 1.054473725607142e-01 1.054473725531528e-01 7.56135e-12 1.40759e-10 2 1.524613918976543e+00 1.524613918956101e+00 2.04423e-11 1.27988e-10 3 1.389714521404979e+00 1.389714521393559e+00 1.14195e-11 2.48289e-10 ----------------------------------------------------------------------------------------------------- 5 Mn 1 5.691844250664314e-01 5.691844250547862e-01 1.16452e-11 6.97152e-10 2 -1.569709188127386e+00 -1.569709188140639e+00 1.32530e-11 6.15432e-11 3 -1.430632203841104e+00 -1.430632203815193e+00 2.59113e-11 3.51877e-10 ----------------------------------------------------------------------------------------------------- 6 Mn 1 1.246231674965297e+00 1.246231674975056e+00 9.75975e-12 1.06619e-10 2 -1.429721509777147e+00 -1.429721509791800e+00 1.46527e-11 2.15706e-09 * 3 -3.653275883230978e-01 -3.653275883013556e-01 2.17422e-11 1.00999e-08 * ----------------------------------------------------------------------------------------------------- 7 Ni 1 -1.147021889422681e-01 -1.147021889247905e-01 1.74775e-11 5.18569e-09 * 2 3.762974309964535e-01 3.762974310115244e-01 1.50709e-11 1.35291e-10 3 1.315032563522028e-01 1.315032563555584e-01 3.35565e-12 1.00868e-10 ----------------------------------------------------------------------------------------------------- 8 Mn 1 -6.706596973622455e-01 -6.706596973474578e-01 1.47877e-11 6.21624e-10 2 1.609054060664613e+00 1.609054060669384e+00 4.77129e-12 2.58453e-10 3 1.370390608106686e+00 1.370390608145390e+00 3.87039e-11 5.73011e-10 ----------------------------------------------------------------------------------------------------- 9 Mn 1 6.573364588905584e-01 6.573364588827698e-01 7.78855e-12 1.60110e-10 2 1.032208523326158e-01 1.032208523127412e-01 1.98746e-11 1.55173e-10 3 4.668474120166355e-01 4.668474120187572e-01 2.12164e-12 9.86495e-11 ----------------------------------------------------------------------------------------------------- 10 Ni 1 9.365528600993266e-02 9.365528602339789e-02 1.34652e-11 2.40665e-10 2 -7.652505026498974e-01 -7.652505026308275e-01 1.90699e-11 9.94637e-11 3 9.932489292917128e-01 9.932489293031952e-01 1.14824e-11 2.72718e-10 ----------------------------------------------------------------------------------------------------- 11 Mn 1 3.393330782183977e-02 3.393330783247934e-02 1.06396e-11 7.52836e-10 2 1.363477628338950e+00 1.363477628323963e+00 1.49876e-11 1.54907e-11 3 -4.872737187371684e-01 -4.872737187593089e-01 2.21405e-11 1.75621e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 5.017437587602696e-01 5.017437587580683e-01 2.20124e-12 1.49877e-10 2 -9.006514422454330e-01 -9.006514422397328e-01 5.70022e-12 2.60315e-10 3 -4.035027892060991e-01 -4.035027892046185e-01 1.48065e-12 2.46389e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.362114693001638e+00 -2.362114693011093e+00 9.45466e-12 3.23674e-11 2 1.130775540645234e+00 1.130775540639590e+00 5.64371e-12 3.52668e-09 * 3 -4.132051609802456e-01 -4.132051610019142e-01 2.16686e-11 2.39655e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -6.152626516989068e-01 -6.152626516904944e-01 8.41238e-12 9.55358e-12 2 -1.003485820611975e+00 -1.003485820606830e+00 5.14477e-12 1.31708e-10 3 8.851526398183066e-01 8.851526398109995e-01 7.30715e-12 7.93925e-11 ----------------------------------------------------------------------------------------------------- 15 Ni 1 1.564720588182792e+00 1.564720588041619e+00 1.41173e-10 5.76026e-10 2 8.966468141982439e-01 8.966468142335060e-01 3.52621e-11 3.00986e-10 3 6.348146152661681e-01 6.348146153038806e-01 3.77125e-11 7.75314e-11 ----------------------------------------------------------------------------------------------------- 16 Mn 1 -9.347410771486178e-01 -9.347410771521858e-01 3.56803e-12 1.40290e-10 2 8.652458538979304e-01 8.652458538673279e-01 3.06025e-11 1.05744e-10 3 -1.615377321445574e+00 -1.615377321442207e+00 3.36708e-12 1.38559e-10 ----------------------------------------------------------------------------------------------------- 17 Ni 1 6.756813532122359e-01 6.756813532130579e-01 8.22009e-13 2.60892e-11 2 5.354220760324873e-01 5.354220760250092e-01 7.47802e-12 3.06428e-11 3 3.666644392610991e-01 3.666644392684943e-01 7.39520e-12 3.41397e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -3.799687208440876e-01 -3.799687208812954e-01 3.72077e-11 1.60385e-10 2 7.181331802561065e-01 7.181331802792892e-01 2.31827e-11 3.78646e-10 3 8.722193485268495e-01 8.722193485125297e-01 1.43198e-11 2.82183e-11 ----------------------------------------------------------------------------------------------------- 19 Ni 1 2.438432286536520e+00 2.438432286537946e+00 1.42553e-12 4.91123e-11 2 -2.299818100829100e+00 -2.299818100783407e+00 4.56928e-11 1.05373e-10 3 -5.816865050843458e-01 -5.816865050707430e-01 1.36028e-11 2.61346e-10 ----------------------------------------------------------------------------------------------------- 20 Mn 1 -1.911815545558966e+00 -1.911815545562174e+00 3.20788e-12 1.26606e-10 2 2.480989279981618e+00 2.480989279961282e+00 2.03362e-11 1.00998e-09 3 -7.112237358879712e-01 -7.112237358738813e-01 1.40898e-11 6.90483e-10 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.172733593371645e+00 1.172733593336617e+00 3.50282e-11 5.06197e-11 2 2.451534463832634e-01 2.451534464023339e-01 1.90704e-11 8.14594e-11 3 1.302750744970712e+00 1.302750744989776e+00 1.90643e-11 3.37357e-11 ----------------------------------------------------------------------------------------------------- 22 Mn 1 -2.500999738514594e-01 -2.500999738649844e-01 1.35250e-11 1.95064e-10 2 -1.117858133337915e+00 -1.117858133302761e+00 3.51537e-11 1.72862e-10 3 4.472458424666249e-01 4.472458424426785e-01 2.39464e-11 2.67727e-09 * ----------------------------------------------------------------------------------------------------- 23 Mn 1 1.122111111921205e+00 1.122111111908425e+00 1.27793e-11 1.08904e-10 2 -1.187570443738352e+00 -1.187570443727760e+00 1.05922e-11 1.07453e-10 3 -3.952353392614770e-01 -3.952353392556465e-01 5.83056e-12 7.98959e-11 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -2.020496027088525e+00 -2.020496027068030e+00 2.04952e-11 2.46358e-10 2 1.556388799578228e+00 1.556388799583671e+00 5.44320e-12 9.16004e-09 * 3 -2.881254861409850e-01 -2.881254861162221e-01 2.47629e-11 5.51216e-11 ----------------------------------------------------------------------------------------------------- 25 Mn 1 6.634282425749588e-01 6.634282425998029e-01 2.48441e-11 6.66643e-11 2 1.204118276861364e-01 1.204118275841274e-01 1.02009e-10 4.40975e-10 3 2.164181734113638e-01 2.164181735128186e-01 1.01455e-10 4.20863e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -6.346222165157120e-01 -6.346222165053184e-01 1.03937e-11 8.92799e-11 2 -8.665955680328078e-01 -8.665955680738652e-01 4.10574e-11 8.97855e-10 3 9.247479736581882e-01 9.247479736298677e-01 2.83205e-11 3.06798e-11 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -7.831975938169508e-01 -7.831975938140220e-01 2.92877e-12 1.03878e-10 2 -1.575870721552367e+00 -1.575870721522220e+00 3.01477e-11 3.22151e-10 3 1.468574194330918e-02 1.468574190829785e-02 3.50113e-11 2.42511e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -1.008038439265211e-01 -1.008038439352766e-01 8.75555e-12 3.41222e-10 2 2.913359948627769e-01 2.913359949626046e-01 9.98278e-11 1.36687e-10 3 -5.369832865003538e-01 -5.369832863729348e-01 1.27419e-10 1.22656e-10 ----------------------------------------------------------------------------------------------------- 29 Mn 1 8.536959578253891e-01 8.536959579019063e-01 7.65172e-11 3.63952e-10 2 -4.491011525248980e-01 -4.491011525336109e-01 8.71297e-12 1.44765e-10 3 -1.183337674709423e+00 -1.183337674693778e+00 1.56446e-11 1.94412e-10 ----------------------------------------------------------------------------------------------------- 30 Mn 1 3.050809010524202e-01 3.050809010401384e-01 1.22818e-11 3.71981e-10 2 -3.136001801168379e-01 -3.136001801077534e-01 9.08446e-12 6.28291e-09 * 3 7.065304077038597e-01 7.065304077136049e-01 9.74520e-12 1.19674e-09 * ----------------------------------------------------------------------------------------------------- 31 Mn 1 -3.857114573368380e-01 -3.857114572924872e-01 4.43508e-11 2.70782e-10 2 -3.399396356569007e-02 -3.399396354576211e-02 1.99280e-11 3.58239e-10 3 -3.507908824802498e-01 -3.507908824788925e-01 1.35736e-12 2.92305e-10 ----------------------------------------------------------------------------------------------------- 32 Mn 1 4.332017077420046e-01 4.332017077493284e-01 7.32375e-12 5.28610e-10 2 5.845991479960236e-01 5.845991480513195e-01 5.52959e-11 1.35917e-10 3 -4.921722135090280e-02 -4.921722136657530e-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.