!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 Supported species : Br Cl Cs F I K Li Na Rb 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 = Br | a0 = 6.625621795654297 | (Configuration in file "config-Br.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Br 1 7.750098185672135e-03 7.750098189394166e-03 3.72203e-12 7.63497e-11 2 -9.000481179468575e-02 -9.000481179384383e-02 8.41924e-13 1.34500e-11 3 -9.799672587613299e-02 -9.799672587809190e-02 1.95891e-12 1.61968e-10 ----------------------------------------------------------------------------------------------------- 2 Br 1 -1.465738616760069e-01 -1.465738616401762e-01 3.58308e-11 2.03866e-11 2 2.472459276128079e-01 2.472459276175970e-01 4.78906e-12 6.68937e-11 3 2.111021057386979e-01 2.111021057270434e-01 1.16545e-11 3.54063e-11 ----------------------------------------------------------------------------------------------------- 3 Br 1 2.686331218838628e-01 2.686331218824499e-01 1.41298e-12 7.60997e-12 2 4.191605531407916e-02 4.191605531177031e-02 2.30885e-12 1.99033e-10 3 -1.309906616019126e-01 -1.309906615980843e-01 3.82835e-12 5.02555e-11 ----------------------------------------------------------------------------------------------------- 4 Br 1 1.383084135826488e-01 1.383084135821967e-01 4.52111e-13 3.18393e-12 2 8.899001429754548e-02 8.899001429154198e-02 6.00350e-12 1.70479e-11 3 1.368293019065208e-01 1.368293019079307e-01 1.40982e-12 7.09526e-11 ----------------------------------------------------------------------------------------------------- 5 Br 1 9.055400103723094e-02 9.055400103623104e-02 9.99895e-13 9.33789e-11 2 -8.498107716223210e-02 -8.498107716001173e-02 2.22038e-12 2.06775e-11 3 1.485704085518452e-01 1.485704085610347e-01 9.18954e-12 8.77515e-12 ----------------------------------------------------------------------------------------------------- 6 Br 1 -8.463197650071205e-02 -8.463197648814118e-02 1.25709e-11 7.62673e-12 2 1.825778669848271e-01 1.825778669876429e-01 2.81583e-12 4.05731e-12 3 8.063631241156349e-02 8.063631241302921e-02 1.46572e-12 1.37534e-11 ----------------------------------------------------------------------------------------------------- 7 Br 1 7.577358119952826e-02 7.577358119685952e-02 2.66874e-12 1.97968e-11 2 -4.586027495464090e-01 -4.586027495540275e-01 7.61852e-12 3.80184e-11 3 -3.672064436464965e-01 -3.672064436410032e-01 5.49333e-12 7.51899e-12 ----------------------------------------------------------------------------------------------------- 8 Br 1 -3.755432906457373e-01 -3.755432906284106e-01 1.73267e-11 2.12660e-11 2 -3.563829264188139e-01 -3.563829264190329e-01 2.18991e-13 2.48945e-11 3 -2.205922838616745e-01 -2.205922838597590e-01 1.91552e-12 6.58893e-11 ----------------------------------------------------------------------------------------------------- 9 Br 1 -4.344686135396782e-02 -4.344686135208427e-02 1.88355e-12 1.17562e-10 2 -2.263016584570658e-01 -2.263016584418363e-01 1.52295e-11 2.74528e-11 3 -1.257156067900921e-01 -1.257156068016429e-01 1.15508e-11 1.18159e-11 ----------------------------------------------------------------------------------------------------- 10 Br 1 3.404510101208250e-03 3.404510101206815e-03 1.43462e-15 7.27214e-11 2 1.521580879066238e-01 1.521580879243311e-01 1.77074e-11 1.94174e-11 3 -3.091402873403096e-01 -3.091402873364107e-01 3.89894e-12 1.53017e-11 ----------------------------------------------------------------------------------------------------- 11 Br 1 1.682927377864508e-01 1.682927377861173e-01 3.33455e-13 8.55275e-11 2 -2.570872423126261e-01 -2.570872423194375e-01 6.81144e-12 2.67622e-10 * 3 2.719251979916421e-02 2.719251981099706e-02 1.18329e-11 1.18547e-10 ----------------------------------------------------------------------------------------------------- 12 Br 1 -1.245708422074514e-01 -1.245708422098581e-01 2.40670e-12 7.17908e-11 2 2.380226304242330e-01 2.380226304299078e-01 5.67479e-12 4.59766e-11 3 2.041126870473175e-01 2.041126870579230e-01 1.06056e-11 5.79404e-11 ----------------------------------------------------------------------------------------------------- 13 Br 1 -2.857117961648489e-01 -2.857117961452175e-01 1.96315e-11 6.11680e-11 2 -4.408113757828881e-01 -4.408113757851824e-01 2.29433e-12 3.38945e-11 3 -4.768462971835110e-01 -4.768462971876045e-01 4.09350e-12 1.13047e-11 ----------------------------------------------------------------------------------------------------- 14 Br 1 7.944244586216868e-02 7.944244582892637e-02 3.32423e-11 5.01705e-11 2 1.596528825927961e-01 1.596528825901829e-01 2.61322e-12 2.67272e-10 * 3 -2.238362159639833e-02 -2.238362159967285e-02 3.27452e-12 8.91280e-12 ----------------------------------------------------------------------------------------------------- 15 Br 1 5.299660626191725e-01 5.299660626075886e-01 1.15838e-11 2.61197e-11 2 -1.389245977068981e-01 -1.389245977115895e-01 4.69133e-12 2.02678e-11 3 1.458735060583531e-01 1.458735060582420e-01 1.11106e-13 2.53935e-11 ----------------------------------------------------------------------------------------------------- 16 Br 1 1.901059368628371e-01 1.901059368726377e-01 9.80063e-12 2.59072e-11 2 3.749705699348700e-01 3.749705699249006e-01 9.96947e-12 4.28945e-10 * 3 2.459646372721548e-01 2.459646372661994e-01 5.95543e-12 3.55558e-11 ----------------------------------------------------------------------------------------------------- 17 Br 1 -1.008583600352263e-01 -1.008583600150740e-01 2.01523e-11 3.11444e-11 2 -2.559865801887749e-02 -2.559865801949739e-02 6.19893e-13 9.42816e-11 3 -1.933274977379038e-01 -1.933274977499308e-01 1.20270e-11 3.08033e-11 ----------------------------------------------------------------------------------------------------- 18 Br 1 -1.460650402738076e-02 -1.460650401507682e-02 1.23039e-11 1.09022e-10 2 2.966461848601746e-01 2.966461848624745e-01 2.29983e-12 3.31171e-11 3 3.273407909166117e-01 3.273407909184994e-01 1.88777e-12 3.00049e-11 ----------------------------------------------------------------------------------------------------- 19 Br 1 7.824785674132943e-02 7.824785674552161e-02 4.19217e-12 2.94698e-11 2 -1.979898586397956e-02 -1.979898586290950e-02 1.07006e-12 7.54389e-12 3 5.959861817507341e-02 5.959861817891848e-02 3.84507e-12 3.28199e-11 ----------------------------------------------------------------------------------------------------- 20 Br 1 9.016269693015962e-02 9.016269693408951e-02 3.92990e-12 1.27660e-10 2 2.740202014216864e-01 2.740202014122429e-01 9.44350e-12 4.17077e-11 3 1.874764052572711e-04 1.874763959467512e-04 9.31052e-12 1.96972e-11 ----------------------------------------------------------------------------------------------------- 21 Br 1 -3.477246963798019e-01 -3.477246963815900e-01 1.78818e-12 5.42144e-11 2 1.845207312354383e-02 1.845207312070342e-02 2.84042e-12 5.88655e-11 3 -3.211296629119407e-01 -3.211296629198066e-01 7.86593e-12 3.22298e-11 ----------------------------------------------------------------------------------------------------- 22 Br 1 -3.133495303660990e-02 -3.133495302105881e-02 1.55511e-11 3.38984e-11 2 5.274020281743551e-01 5.274020281656630e-01 8.69216e-12 1.29602e-11 3 5.208023614391817e-01 5.208023614430545e-01 3.87279e-12 2.43718e-10 * ----------------------------------------------------------------------------------------------------- 23 Br 1 1.150344159739873e-01 1.150344159926736e-01 1.86863e-11 1.11272e-10 2 6.329230223295812e-02 6.329230223054021e-02 2.41791e-12 4.30003e-12 3 1.265511972138723e-01 1.265511972088377e-01 5.03464e-12 1.93014e-11 ----------------------------------------------------------------------------------------------------- 24 Br 1 6.325770658345967e-02 6.325770659245823e-02 8.99857e-12 3.52612e-11 2 1.411516485375003e-01 1.411516485425165e-01 5.01621e-12 3.11726e-11 3 -1.941919519922616e-01 -1.941919519930858e-01 8.24174e-13 1.48455e-11 ----------------------------------------------------------------------------------------------------- 25 Br 1 -1.355433393040121e-01 -1.355433392826163e-01 2.13958e-11 1.95111e-11 2 -2.971184153466555e-01 -2.971184153630861e-01 1.64306e-11 2.34545e-11 3 1.069368662100083e-01 1.069368662108432e-01 8.34929e-13 2.06975e-11 ----------------------------------------------------------------------------------------------------- 26 Br 1 -1.722591915657780e-01 -1.722591915867474e-01 2.09694e-11 3.12395e-11 2 1.731710968105518e-01 1.731710968036369e-01 6.91486e-12 7.92125e-11 3 -2.208898870294179e-01 -2.208898870332649e-01 3.84692e-12 1.01600e-10 ----------------------------------------------------------------------------------------------------- 27 Br 1 2.239338450416702e-01 2.239338450444139e-01 2.74378e-12 1.73661e-10 2 -7.067339948847512e-01 -7.067339948857256e-01 9.74443e-13 4.26342e-11 3 -8.957805716697144e-02 -8.957805717995966e-02 1.29882e-11 4.74522e-10 * ----------------------------------------------------------------------------------------------------- 28 Br 1 -2.930075664494942e-01 -2.930075664525234e-01 3.02924e-12 4.01798e-11 2 3.310009382347543e-01 3.310009381916159e-01 4.31384e-11 4.39390e-11 3 6.624430149164894e-02 6.624430149617247e-02 4.52353e-12 3.45511e-11 ----------------------------------------------------------------------------------------------------- 29 Br 1 -2.178128717711688e-01 -2.178128717632125e-01 7.95627e-12 3.47412e-11 2 -2.892465017356212e-01 -2.892465017994048e-01 6.37836e-11 5.87650e-11 3 2.011433177442615e-01 2.011433177539130e-01 9.65150e-12 7.72163e-11 ----------------------------------------------------------------------------------------------------- 30 Br 1 -9.113741189747518e-02 -9.113741190845920e-02 1.09840e-11 3.18654e-11 2 1.615426296545187e-01 1.615426296556487e-01 1.13001e-12 4.18818e-12 3 -7.034322745481139e-02 -7.034322744895412e-02 5.85727e-12 1.84575e-11 ----------------------------------------------------------------------------------------------------- 31 Br 1 1.750446030384261e-01 1.750446030311511e-01 7.27499e-12 8.35381e-11 2 -3.045567446784812e-01 -3.045567446707518e-01 7.72932e-12 3.39881e-11 3 1.406357219624875e-01 1.406357219589766e-01 3.51089e-12 8.34638e-12 ----------------------------------------------------------------------------------------------------- 32 Br 1 1.668514895858589e-01 1.668514895889901e-01 3.13119e-12 1.03723e-11 2 2.239366015921591e-01 2.239366015858076e-01 6.35153e-12 2.72281e-10 * 3 9.061008184581536e-02 9.061008186491738e-02 1.91020e-11 3.66163e-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 = 20, direction = 3: |F_model - F_numer| error = ----------------------- = 4.96624e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cl | a0 = 6.666833877563477 | (Configuration in file "config-Cl.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cl 1 -4.156848117831321e+00 -4.156848117956248e+00 1.24928e-10 5.00269e-10 2 -2.753763494023653e+00 -2.753763493997336e+00 2.63172e-11 1.83674e-10 3 -3.814500128480341e+00 -3.814500128417894e+00 6.24469e-11 6.68354e-12 ----------------------------------------------------------------------------------------------------- 2 Cl 1 9.194973084824574e-01 9.194973084889317e-01 6.47438e-12 6.72679e-11 2 1.232117828364380e+00 1.232117828350703e+00 1.36771e-11 1.12987e-10 3 -4.083034337575856e+00 -4.083034337605588e+00 2.97327e-11 1.93745e-10 ----------------------------------------------------------------------------------------------------- 3 Cl 1 2.225928442158540e+00 2.225928442212269e+00 5.37290e-11 1.12991e-10 2 -3.845025560542826e+00 -3.845025560495162e+00 4.76641e-11 1.71239e-10 3 3.766325902528222e+00 3.766325902532620e+00 4.39782e-12 1.30493e-10 ----------------------------------------------------------------------------------------------------- 4 Cl 1 -3.839445729088286e+00 -3.839445729066769e+00 2.15170e-11 8.89546e-11 2 3.138442473025637e+00 3.138442473066967e+00 4.13301e-11 1.00293e-10 3 -1.459984037497611e+00 -1.459984037485357e+00 1.22540e-11 4.93687e-11 ----------------------------------------------------------------------------------------------------- 5 Cl 1 1.073500755278106e+00 1.073500755272442e+00 5.66414e-12 1.42951e-10 2 -2.622034720210490e+00 -2.622034720253822e+00 4.33320e-11 1.58446e-10 3 -3.330978135760094e+00 -3.330978135879804e+00 1.19710e-10 1.04323e-10 ----------------------------------------------------------------------------------------------------- 6 Cl 1 3.156411690246998e+00 3.156411690231716e+00 1.52820e-11 8.65956e-11 2 -9.408413344646659e-01 -9.408413344695916e-01 4.92573e-12 9.82526e-11 3 -3.272520406433793e+00 -3.272520406671612e+00 2.37819e-10 2.27416e-10 ----------------------------------------------------------------------------------------------------- 7 Cl 1 4.397337667622815e+00 4.397337667662631e+00 3.98162e-11 3.03197e-10 2 -1.835641558439567e+00 -1.835641558408450e+00 3.11171e-11 9.28396e-10 * 3 -1.734696810259711e+00 -1.734696810312040e+00 5.23297e-11 1.94208e-10 ----------------------------------------------------------------------------------------------------- 8 Cl 1 -7.137023422966653e-01 -7.137023422680402e-01 2.86251e-11 2.56430e-10 2 -1.860679246931880e+00 -1.860679246936219e+00 4.33831e-12 1.65003e-10 3 1.468455765129153e+00 1.468455765232817e+00 1.03665e-10 1.54564e-10 ----------------------------------------------------------------------------------------------------- 9 Cl 1 -3.745776328606278e+00 -3.745776328586801e+00 1.94778e-11 8.22018e-11 2 -6.794403835927747e-01 -6.794403835696031e-01 2.31716e-11 2.53415e-11 3 -1.936896796142179e+00 -1.936896796141862e+00 3.17080e-13 9.56031e-11 ----------------------------------------------------------------------------------------------------- 10 Cl 1 -3.578443060357707e-01 -3.578443060237875e-01 1.19832e-11 5.19073e-11 2 4.320784614182911e+00 4.320784614202892e+00 1.99805e-11 1.64129e-10 3 -2.812598851956851e+00 -2.812598851955633e+00 1.21814e-12 1.40544e-10 ----------------------------------------------------------------------------------------------------- 11 Cl 1 1.462972718338151e-01 1.462972718431794e-01 9.36431e-12 3.87347e-11 2 -8.273285602286861e-01 -8.273285602199525e-01 8.73357e-12 5.41981e-11 3 -2.614109307173321e+00 -2.614109307135269e+00 3.80527e-11 5.79317e-10 ----------------------------------------------------------------------------------------------------- 12 Cl 1 -4.032967976103589e+00 -4.032967976126102e+00 2.25127e-11 4.23307e-10 2 3.536237087773686e+00 3.536237087761541e+00 1.21445e-11 1.67032e-10 3 -7.920779488318294e-02 -7.920779488555586e-02 2.37292e-12 2.98157e-11 ----------------------------------------------------------------------------------------------------- 13 Cl 1 8.818433474258662e-01 8.818433474184144e-01 7.45182e-12 3.59060e-10 2 -7.870565485225175e-01 -7.870565485194591e-01 3.05844e-12 2.26175e-10 3 -3.903859130177865e+00 -3.903859130169806e+00 8.05889e-12 1.03890e-10 ----------------------------------------------------------------------------------------------------- 14 Cl 1 1.227904375293644e+00 1.227904375274440e+00 1.92049e-11 1.40843e-10 2 1.017145952843657e+00 1.017145952865299e+00 2.16420e-11 1.06832e-10 3 -7.941783586673072e-01 -7.941783586648310e-01 2.47624e-12 7.34822e-11 ----------------------------------------------------------------------------------------------------- 15 Cl 1 3.805792554653072e+00 3.805792554781239e+00 1.28167e-10 1.26503e-10 2 2.065221816672829e+00 2.065221816716040e+00 4.32112e-11 3.71680e-10 3 -1.028879255042383e+00 -1.028879255001147e+00 4.12363e-11 7.05236e-11 ----------------------------------------------------------------------------------------------------- 16 Cl 1 1.161576603105982e+00 1.161576603124256e+00 1.82745e-11 1.29077e-09 * 2 3.911259806131407e+00 3.911259806181676e+00 5.02691e-11 1.98028e-11 3 2.519506006002657e-01 2.519506006136605e-01 1.33948e-11 3.83414e-11 ----------------------------------------------------------------------------------------------------- 17 Cl 1 -2.456786766282500e+00 -2.456786766270195e+00 1.23044e-11 1.04139e-09 * 2 -4.244494526911637e+00 -4.244494526948219e+00 3.65823e-11 4.14960e-10 3 2.001732532486877e+00 2.001732532513399e+00 2.65215e-11 1.12608e-11 ----------------------------------------------------------------------------------------------------- 18 Cl 1 -1.733987237201224e+00 -1.733987237112211e+00 8.90126e-11 7.27651e-10 2 -2.735636645614449e+00 -2.735636645581524e+00 3.29257e-11 2.40246e-10 3 -4.205248560514435e+00 -4.205248560559657e+00 4.52225e-11 4.17131e-10 ----------------------------------------------------------------------------------------------------- 19 Cl 1 -1.034776573364991e+00 -1.034776573340240e+00 2.47513e-11 1.55875e-10 2 -6.084120213740066e+00 -6.084120213823838e+00 8.37721e-11 1.58308e-09 * 3 3.084584442119228e+00 3.084584442125171e+00 5.94280e-12 7.71894e-11 ----------------------------------------------------------------------------------------------------- 20 Cl 1 -4.169341240461868e+00 -4.169341240565957e+00 1.04088e-10 1.04844e-09 * 2 -4.412553651889886e-01 -4.412553651873074e-01 1.68116e-12 2.16060e-11 3 3.764417822315061e+00 3.764417822366523e+00 5.14619e-11 9.24145e-11 ----------------------------------------------------------------------------------------------------- 21 Cl 1 -3.074413971465074e+00 -3.074413971473657e+00 8.58291e-12 4.43952e-11 2 -3.415230570235762e+00 -3.415230570174459e+00 6.13030e-11 1.81414e-10 3 3.239744368936029e-01 3.239744368752381e-01 1.83648e-11 1.75467e-11 ----------------------------------------------------------------------------------------------------- 22 Cl 1 3.817285815320987e+00 3.817285815320782e+00 2.05613e-13 4.86429e-11 2 -2.240926266248768e+00 -2.240926266281027e+00 3.22591e-11 5.04320e-10 3 -2.141817922045093e+00 -2.141817922041613e+00 3.47988e-12 3.47045e-10 ----------------------------------------------------------------------------------------------------- 23 Cl 1 3.037903670491743e+00 3.037903670532402e+00 4.06581e-11 2.72099e-10 2 -2.822669876852038e+00 -2.822669876848962e+00 3.07621e-12 9.29261e-11 3 3.054654201493150e+00 3.054654201516076e+00 2.29252e-11 9.40172e-11 ----------------------------------------------------------------------------------------------------- 24 Cl 1 3.084853243286815e+00 3.084853243315418e+00 2.86029e-11 5.98428e-11 2 1.108535050876879e+00 1.108535050888820e+00 1.19411e-11 5.79576e-11 3 5.899277280765201e+00 5.899277280633195e+00 1.32006e-10 1.46917e-10 ----------------------------------------------------------------------------------------------------- 25 Cl 1 -5.389204240949076e+00 -5.389204240670498e+00 2.78578e-10 6.42176e-10 2 9.853435837535612e-01 9.853435837514244e-01 2.13685e-12 1.26810e-10 3 -1.111034487983419e+00 -1.111034487954558e+00 2.88605e-11 1.18255e-10 ----------------------------------------------------------------------------------------------------- 26 Cl 1 -5.766937893968764e-01 -5.766937894003515e-01 3.47511e-12 1.31423e-10 2 4.194097416220491e+00 4.194097416259265e+00 3.87734e-11 5.74367e-11 3 -2.096774461206989e-02 -2.096774465528037e-02 4.32105e-11 3.27129e-11 ----------------------------------------------------------------------------------------------------- 27 Cl 1 2.906387841807023e-01 2.906387842342064e-01 5.35040e-11 3.26788e-10 2 7.025194561439568e-01 7.025194561401671e-01 3.78975e-12 1.94594e-11 3 5.906973165664639e+00 5.906973165481931e+00 1.82708e-10 3.03285e-10 ----------------------------------------------------------------------------------------------------- 28 Cl 1 -2.200384153172209e+00 -2.200384153129852e+00 4.23563e-11 6.23559e-11 2 2.410207640642026e+00 2.410207640639214e+00 2.81242e-12 1.45148e-09 * 3 1.897764505893341e+00 1.897764505888559e+00 4.78217e-12 1.61904e-10 ----------------------------------------------------------------------------------------------------- 29 Cl 1 1.961031470264035e+00 1.961031470284696e+00 2.06613e-11 8.03708e-11 2 2.112624434248983e+00 2.112624434232193e+00 1.67897e-11 2.01597e-10 3 -1.342428346943454e+00 -1.342428346961337e+00 1.78833e-11 1.09230e-10 ----------------------------------------------------------------------------------------------------- 30 Cl 1 2.271050045511131e+00 2.271050045589615e+00 7.84843e-11 1.05985e-10 2 3.590968861254184e+00 3.590968861317511e+00 6.33276e-11 7.96714e-11 3 -7.623860509034635e-01 -7.623860508644147e-01 3.90488e-11 4.67777e-11 ----------------------------------------------------------------------------------------------------- 31 Cl 1 2.946872281952299e+00 2.946872281942433e+00 9.86589e-12 2.61891e-10 2 1.146290675225862e+00 1.146290675198656e+00 2.72060e-11 7.79843e-11 3 5.597991787286261e+00 5.597991787334793e+00 4.85327e-11 1.38645e-10 ----------------------------------------------------------------------------------------------------- 32 Cl 1 1.076447445146722e+00 1.076447445128824e+00 1.78983e-11 8.26847e-11 2 2.664348174388324e+00 2.664348174446645e+00 5.83205e-11 8.14818e-10 * 3 3.431224019877425e+00 3.431224019884006e+00 6.58140e-12 1.91029e-09 * ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 26, direction = 3: |F_model - F_numer| error = ----------------------- = 2.06081e-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 = Cs | a0 = 6.088744163513184 | (Configuration in file "config-Cs.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cs 1 -2.417533046099939e+01 -2.417533046124660e+01 2.47205e-10 1.79081e-09 2 -1.426862238548383e+01 -1.426862238546796e+01 1.58717e-11 3.88724e-10 3 -2.552451505049188e+01 -2.552451505045629e+01 3.55946e-11 1.49224e-09 ----------------------------------------------------------------------------------------------------- 2 Cs 1 4.593088066473937e+00 4.593088066589017e+00 1.15080e-10 3.54881e-10 2 -1.810138282579933e+01 -1.810138282575440e+01 4.49347e-11 1.88777e-09 3 -3.599776718432195e+01 -3.599776718408666e+01 2.35289e-10 1.64447e-09 ----------------------------------------------------------------------------------------------------- 3 Cs 1 3.718293837498768e+01 3.718293837398414e+01 1.00354e-09 1.34442e-09 2 -3.634889693198236e+01 -3.634889693218964e+01 2.07280e-10 1.22599e-09 3 1.099825322728186e+01 1.099825322674215e+01 5.39712e-10 5.72973e-10 ----------------------------------------------------------------------------------------------------- 4 Cs 1 -5.070069241570160e+01 -5.070069241735956e+01 1.65796e-09 4.43918e-08 * 2 2.954979802428177e+01 2.954979802345836e+01 8.23405e-10 3.98333e-09 3 -8.545870133643948e+00 -8.545870133271308e+00 3.72641e-10 1.09355e-09 ----------------------------------------------------------------------------------------------------- 5 Cs 1 -2.568844391581436e+01 -2.568844391528287e+01 5.31482e-10 8.46775e-09 2 -2.767681176786060e+01 -2.767681176870127e+01 8.40668e-10 1.11903e-09 3 -4.713428058531094e+01 -4.713428058484642e+01 4.64517e-10 3.65162e-09 ----------------------------------------------------------------------------------------------------- 6 Cs 1 3.459179102757234e+01 3.459179102680764e+01 7.64700e-10 4.40934e-10 2 2.543154105176647e+01 2.543154105261119e+01 8.44725e-10 2.11497e-10 3 -4.392422716349310e+01 -4.392422715838715e+01 5.10595e-09 5.06670e-09 ----------------------------------------------------------------------------------------------------- 7 Cs 1 6.469055170427561e+01 6.469055170606782e+01 1.79222e-09 9.84939e-09 2 -5.732555119636270e+01 -5.732555119657210e+01 2.09397e-10 3.23359e-09 3 3.940517410860662e+01 3.940517410875982e+01 1.53200e-10 4.24292e-09 ----------------------------------------------------------------------------------------------------- 8 Cs 1 -4.357074336932254e+01 -4.357074336952984e+01 2.07301e-10 4.49065e-09 2 4.279496507599512e+01 4.279496507771392e+01 1.71880e-09 2.96170e-09 3 2.053873508608876e+01 2.053873508629512e+01 2.06356e-10 4.16064e-09 ----------------------------------------------------------------------------------------------------- 9 Cs 1 -2.633552424114483e+01 -2.633552424169554e+01 5.50710e-10 2.50235e-09 2 -9.255005097171860e+00 -9.255005096988176e+00 1.83684e-10 5.54339e-10 3 -2.018182018007071e+01 -2.018182018012738e+01 5.66729e-11 9.92909e-10 ----------------------------------------------------------------------------------------------------- 10 Cs 1 1.189495090279530e+01 1.189495090208764e+01 7.07663e-10 2.51334e-09 2 2.134148801109101e+01 2.134148801122251e+01 1.31493e-10 5.51559e-10 3 -1.551556261675413e+01 -1.551556261685093e+01 9.67990e-11 6.32992e-10 ----------------------------------------------------------------------------------------------------- 11 Cs 1 -2.304924714965005e+00 -2.304924714947592e+00 1.74132e-11 4.09351e-10 2 1.971789802411615e+01 1.971789802418180e+01 6.56470e-11 1.05867e-09 3 1.936831873075428e+01 1.936831873080415e+01 4.98694e-11 1.17310e-09 ----------------------------------------------------------------------------------------------------- 12 Cs 1 -1.744921225021112e+01 -1.744921225021585e+01 4.73577e-12 3.49441e-10 2 1.799366256489653e+01 1.799366256542433e+01 5.27802e-10 1.34114e-09 3 1.661970043522657e+01 1.661970043506292e+01 1.63645e-10 2.13496e-09 ----------------------------------------------------------------------------------------------------- 13 Cs 1 2.265414299375378e+01 2.265414299496534e+01 1.21156e-09 1.92727e-09 2 8.822057457583963e+00 8.822057456949436e+00 6.34527e-10 1.31510e-09 3 -2.414096070337950e+01 -2.414096070337381e+01 5.68434e-12 1.18528e-08 * ----------------------------------------------------------------------------------------------------- 14 Cs 1 5.525252222063236e+00 5.525252222073353e+00 1.01164e-11 1.03064e-09 2 4.353340185829462e+00 4.353340185789891e+00 3.95710e-11 1.04996e-09 3 -7.624344223220564e+00 -7.624344223360227e+00 1.39663e-10 1.58311e-09 ----------------------------------------------------------------------------------------------------- 15 Cs 1 1.785063211680781e+01 1.785063211664769e+01 1.60121e-10 1.52269e-09 2 -1.159210492975259e+01 -1.159210492974342e+01 9.17133e-12 3.36430e-09 3 -8.650155326163569e+00 -8.650155326307797e+00 1.44228e-10 8.43647e-09 ----------------------------------------------------------------------------------------------------- 16 Cs 1 -2.334572527210755e+01 -2.334572527169004e+01 4.17518e-10 1.45803e-09 2 1.637452431715247e+01 1.637452431675890e+01 3.93573e-10 7.95467e-10 3 -1.901170895713413e+01 -1.901170895716218e+01 2.80451e-11 1.89403e-09 ----------------------------------------------------------------------------------------------------- 17 Cs 1 -2.345213816795072e+01 -2.345213816873845e+01 7.87733e-10 2.46327e-10 2 -2.846723886401932e+01 -2.846723886444601e+01 4.26695e-10 1.99855e-09 3 1.039973414623192e+01 1.039973414606360e+01 1.68324e-10 3.55844e-09 ----------------------------------------------------------------------------------------------------- 18 Cs 1 2.224956191557274e+01 2.224956191575232e+01 1.79575e-10 5.16959e-10 2 -1.494714202747169e+01 -1.494714202706278e+01 4.08905e-10 2.27323e-09 3 1.147613213330954e+00 1.147613213269910e+00 6.10443e-11 1.67839e-09 ----------------------------------------------------------------------------------------------------- 19 Cs 1 1.705437991230031e+01 1.705437991134982e+01 9.50486e-10 1.65305e-09 2 -2.246040899705844e+01 -2.246040899735096e+01 2.92520e-10 2.66484e-09 3 1.585830813619483e+01 1.585830813612800e+01 6.68212e-11 5.69488e-10 ----------------------------------------------------------------------------------------------------- 20 Cs 1 -2.363852328607898e+01 -2.363852328617220e+01 9.32161e-11 1.49796e-09 2 7.470157098124108e+00 7.470157098366626e+00 2.42518e-10 8.26743e-09 3 2.094853089166723e+01 2.094853089100640e+01 6.60837e-10 1.74755e-09 ----------------------------------------------------------------------------------------------------- 21 Cs 1 -1.135301954324949e+01 -1.135301954303696e+01 2.12536e-10 1.56286e-09 2 -2.367880399704974e+01 -2.367880399654282e+01 5.06926e-10 2.50557e-08 * 3 1.029432252720389e+01 1.029432252690242e+01 3.01471e-10 7.10710e-10 ----------------------------------------------------------------------------------------------------- 22 Cs 1 2.401063631001433e+01 2.401063631031884e+01 3.04507e-10 2.78559e-09 2 7.759063018337530e+00 7.759063018271243e+00 6.62874e-11 5.76043e-10 3 -3.473269629028962e+01 -3.473269629108781e+01 7.98181e-10 3.06591e-09 ----------------------------------------------------------------------------------------------------- 23 Cs 1 1.298342181409917e+01 1.298342181389394e+01 2.05238e-10 5.38401e-10 2 -3.158436082710964e+01 -3.158436082777140e+01 6.61757e-10 8.49172e-09 3 2.640525661707694e+01 2.640525661692248e+01 1.54461e-10 3.83473e-10 ----------------------------------------------------------------------------------------------------- 24 Cs 1 -8.867869043804214e+00 -8.867869044080209e+00 2.75994e-10 2.50628e-09 2 -1.347158436431180e+01 -1.347158436408608e+01 2.25729e-10 3.10106e-10 3 2.638291192594025e+01 2.638291192563332e+01 3.06922e-10 1.45431e-09 ----------------------------------------------------------------------------------------------------- 25 Cs 1 -2.809529757305634e+01 -2.809529757374206e+01 6.85723e-10 5.60170e-09 2 1.559009603605597e+01 1.559009603755397e+01 1.49799e-09 3.65678e-09 3 -8.257533359469868e+00 -8.257533359602832e+00 1.32964e-10 6.69520e-10 ----------------------------------------------------------------------------------------------------- 26 Cs 1 1.012064833993179e+01 1.012064833978757e+01 1.44217e-10 4.63476e-09 2 1.570322438956443e+01 1.570322438957527e+01 1.08393e-11 2.84101e-09 3 -1.472400580800198e+01 -1.472400580747755e+01 5.24432e-10 3.75507e-09 ----------------------------------------------------------------------------------------------------- 27 Cs 1 -1.984861503646797e+01 -1.984861503557283e+01 8.95142e-10 1.32312e-09 2 1.082582919561599e+01 1.082582919521054e+01 4.05453e-10 1.96375e-09 3 3.276654535114512e+01 3.276654535258111e+01 1.43599e-09 5.47491e-09 ----------------------------------------------------------------------------------------------------- 28 Cs 1 -1.937351051695246e+01 -1.937351051744924e+01 4.96780e-10 8.09184e-10 2 9.235536860179314e+00 9.235536860234722e+00 5.54081e-11 1.43599e-09 3 1.989014259430532e+01 1.989014259416094e+01 1.44379e-10 1.25055e-09 ----------------------------------------------------------------------------------------------------- 29 Cs 1 1.250740782217222e+01 1.250740782155851e+01 6.13712e-10 3.35484e-09 2 -1.207457178635876e-01 -1.207457186417363e-01 7.78149e-10 6.56289e-10 3 -1.557823081813064e+01 -1.557823081827728e+01 1.46636e-10 2.17491e-09 ----------------------------------------------------------------------------------------------------- 30 Cs 1 3.480902716158027e+01 3.480902716213891e+01 5.58636e-10 1.51777e-09 2 2.206641454988339e+01 2.206641454997080e+01 8.74110e-11 1.72575e-09 3 1.014923413553054e+01 1.014923413565512e+01 1.24579e-10 4.18960e-09 ----------------------------------------------------------------------------------------------------- 31 Cs 1 2.558128148919962e+01 2.558128148919280e+01 6.82121e-12 4.54340e-09 2 1.195898389470668e+01 1.195898389488844e+01 1.81762e-10 3.61078e-09 3 1.874286883939192e+01 1.874286883892524e+01 4.66677e-10 7.05718e-10 ----------------------------------------------------------------------------------------------------- 32 Cs 1 -1.010014236577356e+01 -1.010014236557578e+01 1.97776e-10 7.51214e-10 2 2.231008017411714e+01 2.231008017450734e+01 3.90198e-10 4.76891e-09 3 2.962802843389954e+01 2.962802843350185e+01 3.97698e-10 5.04085e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 29, direction = 2: |F_model - F_numer| error = ----------------------- = 6.44452e-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 = F | a0 = 5.453733444213867 | (Configuration in file "config-F.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 F 1 -1.879530602989192e-01 -1.879530602963641e-01 2.55507e-12 6.56340e-11 2 -2.178035142071983e-01 -2.178035142043117e-01 2.88658e-12 5.91321e-12 3 -2.889951250476054e-02 -2.889951250675066e-02 1.99012e-12 2.06008e-12 ----------------------------------------------------------------------------------------------------- 2 F 1 3.052430102231545e-01 3.052430102224601e-01 6.94389e-13 1.91834e-11 2 2.118277342507319e-01 2.118277342556389e-01 4.90699e-12 1.37242e-11 3 5.057745074012260e-03 5.057745075261351e-03 1.24909e-12 4.01778e-12 ----------------------------------------------------------------------------------------------------- 3 F 1 7.505922192937423e-02 7.505922192747579e-02 1.89844e-12 4.17130e-12 2 -3.969108222675934e-02 -3.969108222527214e-02 1.48719e-12 2.22722e-11 3 9.249265396117008e-02 9.249265396279459e-02 1.62451e-12 2.41842e-11 ----------------------------------------------------------------------------------------------------- 4 F 1 -1.368509366622362e-01 -1.368509366581980e-01 4.03821e-12 2.16874e-12 2 1.553382048073608e-02 1.553382047662287e-02 4.11321e-12 5.48671e-11 3 8.406712763776372e-02 8.406712763693297e-02 8.30752e-13 1.90059e-10 * ----------------------------------------------------------------------------------------------------- 5 F 1 -1.307223451021964e-01 -1.307223450997708e-01 2.42564e-12 8.41144e-12 2 -2.908212550727089e-03 -2.908212551139679e-03 4.12590e-13 9.11072e-12 3 -7.723911110288020e-02 -7.723911110311853e-02 2.38323e-13 1.44720e-11 ----------------------------------------------------------------------------------------------------- 6 F 1 7.479066546263456e-02 7.479066546003560e-02 2.59896e-12 2.12947e-11 2 1.301354769870159e-01 1.301354769877887e-01 7.72798e-13 7.91320e-12 3 -1.184910630692340e-01 -1.184910630668684e-01 2.36557e-12 5.72336e-11 ----------------------------------------------------------------------------------------------------- 7 F 1 1.431667734693398e-01 1.431667734677591e-01 1.58065e-12 1.93969e-11 2 -1.781619335433881e-01 -1.781619335441226e-01 7.34468e-13 2.01981e-11 3 2.407498955012292e-01 2.407498954970252e-01 4.20391e-12 1.55413e-11 ----------------------------------------------------------------------------------------------------- 8 F 1 -1.874664094361080e-01 -1.874664094345044e-01 1.60355e-12 1.02933e-11 2 2.726441359190180e-01 2.726441359261726e-01 7.15461e-12 5.51961e-11 3 -3.950578302676501e-02 -3.950578303263226e-02 5.86725e-12 1.23549e-11 ----------------------------------------------------------------------------------------------------- 9 F 1 -1.224961770202502e-01 -1.224961770214428e-01 1.19255e-12 6.80030e-12 2 -8.697901010723533e-02 -8.697901010639358e-02 8.41743e-13 1.81471e-11 3 -6.580547133096641e-02 -6.580547132493457e-02 6.03184e-12 2.52801e-11 ----------------------------------------------------------------------------------------------------- 10 F 1 1.095117754651512e-01 1.095117754671429e-01 1.99168e-12 8.96025e-12 2 1.020026574149298e-01 1.020026574228345e-01 7.90469e-12 1.38719e-11 3 4.857237329871235e-02 4.857237329843946e-02 2.72886e-13 1.17590e-10 * ----------------------------------------------------------------------------------------------------- 11 F 1 2.233395263718505e-01 2.233395263646712e-01 7.17923e-12 6.52520e-12 2 2.647497562038335e-01 2.647497562011608e-01 2.67275e-12 1.25754e-11 3 -8.224166113193557e-02 -8.224166113790814e-02 5.97257e-12 6.04390e-12 ----------------------------------------------------------------------------------------------------- 12 F 1 9.263393383598587e-02 9.263393383310117e-02 2.88469e-12 1.12826e-11 2 4.564071791869893e-02 4.564071790867660e-02 1.00223e-11 2.05565e-11 3 -4.119335503805720e-02 -4.119335503574343e-02 2.31377e-12 1.22969e-11 ----------------------------------------------------------------------------------------------------- 13 F 1 -1.008676441853520e-01 -1.008676441856354e-01 2.83384e-13 1.04566e-11 2 -7.742989397923544e-02 -7.742989398341625e-02 4.18081e-12 1.24118e-11 3 -6.017523048402043e-02 -6.017523048184618e-02 2.17425e-12 7.56537e-12 ----------------------------------------------------------------------------------------------------- 14 F 1 1.007196098466396e-02 1.007196097850224e-02 6.16172e-12 3.37605e-11 2 -4.514565535040844e-02 -4.514565535220392e-02 1.79548e-12 2.00307e-11 3 -7.240664875467762e-04 -7.240664874716032e-04 7.51729e-14 6.48634e-12 ----------------------------------------------------------------------------------------------------- 15 F 1 9.264585238477989e-02 9.264585238031924e-02 4.46065e-12 4.30021e-11 2 -1.215551775901443e-01 -1.215551775833011e-01 6.84316e-12 3.08615e-11 3 -1.876178458589963e-01 -1.876178458574770e-01 1.51928e-12 1.16320e-11 ----------------------------------------------------------------------------------------------------- 16 F 1 -1.733179086649326e-01 -1.733179086632680e-01 1.66459e-12 8.31063e-12 2 9.910355144278844e-02 9.910355144259618e-02 1.92263e-13 1.98395e-11 3 1.408986150109492e-01 1.408986150164342e-01 5.48500e-12 4.08570e-11 ----------------------------------------------------------------------------------------------------- 17 F 1 4.074805516264764e-02 4.074805516236953e-02 2.78111e-13 1.27386e-11 2 5.477465876795101e-02 5.477465877001971e-02 2.06870e-12 4.45931e-11 3 -1.935040144327974e-02 -1.935040144763795e-02 4.35820e-12 7.76097e-12 ----------------------------------------------------------------------------------------------------- 18 F 1 1.326979509536430e-01 1.326979509538347e-01 1.91708e-13 1.14372e-11 2 -2.456874917320314e-01 -2.456874917351878e-01 3.15639e-12 2.35895e-11 3 3.189498841825378e-01 3.189498841762340e-01 6.30374e-12 1.72272e-11 ----------------------------------------------------------------------------------------------------- 19 F 1 -9.840909570759501e-02 -9.840909570961769e-02 2.02267e-12 4.77965e-12 2 -5.010505287546595e-02 -5.010505287567862e-02 2.12677e-13 1.63000e-11 3 -8.997141901075652e-02 -8.997141900868660e-02 2.06991e-12 5.18684e-12 ----------------------------------------------------------------------------------------------------- 20 F 1 1.730326156170826e-03 1.730326155857503e-03 3.13323e-13 1.43137e-11 2 5.350136905678150e-02 5.350136905725194e-02 4.70436e-13 1.26736e-11 3 -4.115060289044915e-02 -4.115060289633279e-02 5.88364e-12 2.03128e-11 ----------------------------------------------------------------------------------------------------- 21 F 1 -4.092043744453588e-02 -4.092043744213834e-02 2.39755e-12 1.96679e-11 2 -2.249330642725189e-01 -2.249330642609469e-01 1.15719e-11 3.51832e-11 3 -1.665824660648877e-01 -1.665824660674757e-01 2.58799e-12 2.49463e-11 ----------------------------------------------------------------------------------------------------- 22 F 1 1.280875008085765e-01 1.280875008103309e-01 1.75432e-12 6.22119e-11 2 -1.874871619455309e-01 -1.874871619555092e-01 9.97824e-12 2.39883e-11 3 -5.101195285782833e-02 -5.101195285910388e-02 1.27556e-12 1.22895e-11 ----------------------------------------------------------------------------------------------------- 23 F 1 5.337237327923386e-02 5.337237327638556e-02 2.84830e-12 6.23892e-11 2 3.393229450585623e-02 3.393229449929853e-02 6.55771e-12 3.00675e-11 3 1.059445684800789e-04 1.059445703726991e-04 1.89262e-12 3.47905e-12 ----------------------------------------------------------------------------------------------------- 24 F 1 1.554634599636806e-02 1.554634599758878e-02 1.22071e-12 5.41241e-11 2 3.800500446458750e-01 3.800500446466145e-01 7.39464e-13 2.57867e-11 3 1.036153480776990e-01 1.036153480793530e-01 1.65391e-12 4.22655e-11 ----------------------------------------------------------------------------------------------------- 25 F 1 -8.289567272330896e-02 -8.289567272982024e-02 6.51128e-12 2.34410e-11 2 3.864601861688693e-02 3.864601862811407e-02 1.12271e-11 5.52057e-12 3 1.240676752304246e-01 1.240676752431495e-01 1.27249e-11 3.76155e-11 ----------------------------------------------------------------------------------------------------- 26 F 1 -1.321097607441948e-01 -1.321097607509767e-01 6.78188e-12 1.71358e-11 2 4.652589069131930e-02 4.652589069926660e-02 7.94730e-12 1.68282e-11 3 -2.016784453569607e-01 -2.016784453687357e-01 1.17750e-11 2.95125e-11 ----------------------------------------------------------------------------------------------------- 27 F 1 2.158783520519876e-02 2.158783520282440e-02 2.37436e-12 9.85946e-11 * 2 -2.062456513398430e-01 -2.062456513365569e-01 3.28612e-12 1.24938e-11 3 7.168611981753753e-02 7.168611981684171e-02 6.95818e-13 2.85185e-11 ----------------------------------------------------------------------------------------------------- 28 F 1 -2.019708270948374e-02 -2.019708270162381e-02 7.85993e-12 1.92015e-11 2 -2.974396856426032e-02 -2.974396856443538e-02 1.75065e-13 1.27196e-11 3 -7.151387972319657e-02 -7.151387972122056e-02 1.97602e-12 4.29310e-11 ----------------------------------------------------------------------------------------------------- 29 F 1 -2.220741309163474e-01 -2.220741309110306e-01 5.31680e-12 2.12647e-11 2 -3.051338400634589e-01 -3.051338400550249e-01 8.43398e-12 2.55050e-11 3 -3.279342409602036e-01 -3.279342409644864e-01 4.28280e-12 5.75220e-11 ----------------------------------------------------------------------------------------------------- 30 F 1 1.878005416525211e-02 1.878005417064228e-02 5.39017e-12 2.17275e-11 2 7.071842405716466e-02 7.071842404792035e-02 9.24431e-12 4.22085e-11 3 4.189819011503513e-02 4.189819012015897e-02 5.12385e-12 3.99615e-11 ----------------------------------------------------------------------------------------------------- 31 F 1 1.831643466855134e-01 1.831643466839542e-01 1.55914e-12 4.29403e-11 2 -1.060920813153184e-01 -1.060920813091774e-01 6.14099e-12 1.17007e-11 3 1.380077962802315e-01 1.380077962813854e-01 1.15394e-12 1.41084e-11 ----------------------------------------------------------------------------------------------------- 32 F 1 -8.589684692407827e-02 -8.589684691870052e-02 5.37775e-12 2.75462e-11 2 3.053162407039369e-01 3.053162406955969e-01 8.33994e-12 2.95574e-11 3 2.609171395869424e-01 2.609171395808231e-01 6.11933e-12 1.80616e-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 = 23, direction = 3: |F_model - F_numer| error = ----------------------- = 1.78642e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = I | a0 = 7.3202314376831055 | (Configuration in file "config-I.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 I 1 -1.772363624476023e+00 -1.772363624468613e+00 7.41007e-12 5.84026e-11 2 -2.294691890973795e+00 -2.294691890974234e+00 4.38760e-13 1.02677e-10 3 -1.959253270286981e+00 -1.959253270304680e+00 1.76983e-11 6.52134e-11 ----------------------------------------------------------------------------------------------------- 2 I 1 2.290482765398236e+00 2.290482765281745e+00 1.16491e-10 2.66304e-10 2 -3.940929618133788e+00 -3.940929618177785e+00 4.39968e-11 1.75197e-10 3 -7.103727768730717e+00 -7.103727768799303e+00 6.85869e-11 4.21804e-09 * ----------------------------------------------------------------------------------------------------- 3 I 1 -2.985710923878443e+00 -2.985710923785107e+00 9.33364e-11 4.91505e-11 2 -5.655849249967146e+00 -5.655849249969031e+00 1.88560e-12 8.55387e-11 3 -3.185522625399155e+00 -3.185522625474984e+00 7.58282e-11 6.18354e-11 ----------------------------------------------------------------------------------------------------- 4 I 1 -6.287738957076008e+00 -6.287738957068043e+00 7.96518e-12 1.59789e-10 2 -3.291136116806180e+00 -3.291136116874928e+00 6.87486e-11 7.30739e-10 3 6.489298214478760e-01 6.489298214655281e-01 1.76521e-11 1.83148e-10 ----------------------------------------------------------------------------------------------------- 5 I 1 -2.591205485370743e+00 -2.591205485418878e+00 4.81348e-11 3.48752e-10 2 -4.251328861261785e+00 -4.251328861258458e+00 3.32623e-12 1.56701e-11 3 -6.204748537744035e+00 -6.204748537516443e+00 2.27591e-10 3.10978e-11 ----------------------------------------------------------------------------------------------------- 6 I 1 5.189782441498740e+00 5.189782441694665e+00 1.95925e-10 2.23154e-10 2 2.931168822755871e-02 2.931168821171107e-02 1.58476e-11 1.57199e-10 3 -6.502382386586230e+00 -6.502382386698599e+00 1.12369e-10 6.79199e-11 ----------------------------------------------------------------------------------------------------- 7 I 1 7.466426317279830e+00 7.466426317352276e+00 7.24460e-11 1.40193e-10 2 -6.494594131428292e+00 -6.494594131462336e+00 3.40439e-11 3.38585e-10 3 2.282252103565898e+00 2.282252103578437e+00 1.25384e-11 1.04905e-10 ----------------------------------------------------------------------------------------------------- 8 I 1 -5.081082278805857e+00 -5.081082278785047e+00 2.08100e-11 3.03077e-10 2 -4.825101607795076e-01 -4.825101607882606e-01 8.75305e-12 6.60371e-10 3 -4.368769885310495e+00 -4.368769885301059e+00 9.43601e-12 2.40630e-10 ----------------------------------------------------------------------------------------------------- 9 I 1 -6.363863529485768e+00 -6.363863529524008e+00 3.82405e-11 2.34965e-10 2 1.239749810361602e-01 1.239749810761009e-01 3.99407e-11 3.10885e-11 3 -5.609610594423589e+00 -5.609610594437013e+00 1.34248e-11 1.86819e-10 ----------------------------------------------------------------------------------------------------- 10 I 1 -7.170684306815482e-01 -7.170684307450296e-01 6.34813e-11 1.51279e-10 2 8.878737898974855e+00 8.878737898985809e+00 1.09548e-11 3.89351e-10 3 -7.965875240688094e+00 -7.965875240679529e+00 8.56470e-12 2.57136e-10 ----------------------------------------------------------------------------------------------------- 11 I 1 2.212304443851836e+00 2.212304443849995e+00 1.84119e-12 4.84225e-10 2 -2.490539261701696e+00 -2.490539261712507e+00 1.08109e-11 2.52073e-10 3 5.377811170899619e+00 5.377811170818926e+00 8.06937e-11 5.48352e-10 ----------------------------------------------------------------------------------------------------- 12 I 1 -5.114314748637835e+00 -5.114314748634070e+00 3.76499e-12 4.10115e-10 2 6.397130853903315e+00 6.397130853700862e+00 2.02453e-10 4.70566e-10 3 -1.669378677873135e+00 -1.669378677786102e+00 8.70324e-11 1.58019e-10 ----------------------------------------------------------------------------------------------------- 13 I 1 -3.352232364769740e+00 -3.352232364702532e+00 6.72080e-11 1.05056e-09 2 -3.290684089288747e+00 -3.290684089114623e+00 1.74123e-10 2.04911e-09 * 3 -1.040609916099444e+01 -1.040609916097602e+01 1.84119e-11 8.23626e-11 ----------------------------------------------------------------------------------------------------- 14 I 1 5.562361494097891e+00 5.562361494184726e+00 8.68354e-11 2.34088e-10 2 5.416369682963007e+00 5.416369682638489e+00 3.24518e-10 4.14015e-11 3 -4.371919690564273e+00 -4.371919690637860e+00 7.35874e-11 2.43886e-10 ----------------------------------------------------------------------------------------------------- 15 I 1 1.124183881760158e+01 1.124183881733709e+01 2.64496e-10 8.14564e-10 2 3.601377967518133e+00 3.601377967461346e+00 5.67875e-11 2.94514e-10 3 3.754193384430463e+00 3.754193384619808e+00 1.89345e-10 1.55911e-09 * ----------------------------------------------------------------------------------------------------- 16 I 1 -1.339766498378131e+00 -1.339766498383938e+00 5.80758e-12 1.24581e-10 2 7.116489768242611e+00 7.116489768061941e+00 1.80671e-10 2.79545e-11 3 2.138051291925202e+00 2.138051291931361e+00 6.15907e-12 1.07304e-09 ----------------------------------------------------------------------------------------------------- 17 I 1 -6.610867838386168e+00 -6.610867838342529e+00 4.36389e-11 6.36295e-10 2 -5.176721367739776e+00 -5.176721367754227e+00 1.44507e-11 2.90974e-10 3 -3.209699853649190e+00 -3.209699853611137e+00 3.80522e-11 2.70370e-10 ----------------------------------------------------------------------------------------------------- 18 I 1 -2.794645001973509e+00 -2.794645001970741e+00 2.76801e-12 3.87632e-11 2 2.821033632348308e+00 2.821033632295528e+00 5.27800e-11 3.01160e-10 3 -3.897593272048715e+00 -3.897593272014286e+00 3.44289e-11 6.94958e-10 ----------------------------------------------------------------------------------------------------- 19 I 1 3.062694473765900e+00 3.062694473725083e+00 4.08176e-11 2.63153e-10 2 -6.601282532628034e+00 -6.601282532618362e+00 9.67137e-12 3.96663e-10 3 8.074470519374113e+00 8.074470519436320e+00 6.22062e-11 2.02311e-10 ----------------------------------------------------------------------------------------------------- 20 I 1 -9.372014909062447e+00 -9.372014909232945e+00 1.70498e-10 1.34627e-10 2 1.218253246493340e+00 1.218253246498152e+00 4.81259e-12 5.32583e-11 3 5.480692907657465e+00 5.480692907537973e+00 1.19492e-10 1.66892e-10 ----------------------------------------------------------------------------------------------------- 21 I 1 2.919093359430839e+00 2.919093359347961e+00 8.28786e-11 1.89432e-10 2 -9.259066707925918e+00 -9.259066708124388e+00 1.98471e-10 1.44256e-10 3 7.906270179434131e-01 7.906270179296251e-01 1.37880e-11 2.01665e-10 ----------------------------------------------------------------------------------------------------- 22 I 1 1.247454287338870e+01 1.247454287369673e+01 3.08027e-10 5.17986e-10 2 -3.351595605955194e+00 -3.351595605996528e+00 4.13340e-11 9.91593e-11 3 -1.724954708365582e-01 -1.724954708533376e-01 1.67794e-11 2.33580e-10 ----------------------------------------------------------------------------------------------------- 23 I 1 3.694381093670537e+00 3.694381093635163e+00 3.53739e-11 8.60236e-11 2 -2.794548694245787e+00 -2.794548694196747e+00 4.90394e-11 1.58423e-10 3 3.324320553891793e+00 3.324320553907936e+00 1.61431e-11 1.35196e-10 ----------------------------------------------------------------------------------------------------- 24 I 1 -1.631511014968693e+00 -1.631511014975896e+00 7.20224e-12 5.72070e-10 2 -4.807491423349306e+00 -4.807491423308591e+00 4.07141e-11 3.01062e-10 3 1.275374116658387e+01 1.275374116654760e+01 3.62679e-11 4.46114e-10 ----------------------------------------------------------------------------------------------------- 25 I 1 -7.599088964974480e+00 -7.599088965142563e+00 1.68083e-10 2.10219e-10 2 -2.417580891439907e+00 -2.417580891432038e+00 7.86926e-12 8.06447e-10 3 3.490974776590538e+00 3.490974776669922e+00 7.93841e-11 2.71033e-10 ----------------------------------------------------------------------------------------------------- 26 I 1 2.049564182701910e+00 2.049564182816056e+00 1.14146e-10 6.09656e-10 2 7.362292076996070e+00 7.362292077096730e+00 1.00660e-10 1.49847e-10 3 6.971751410840314e-01 6.971751411103342e-01 2.63027e-11 1.89287e-10 ----------------------------------------------------------------------------------------------------- 27 I 1 8.978714886891812e-01 8.978714886844071e-01 4.77407e-12 1.56995e-10 2 4.159600091645636e+00 4.159600091643776e+00 1.85985e-12 2.64612e-10 3 7.111182858977267e+00 7.111182859018444e+00 4.11777e-11 5.09469e-10 ----------------------------------------------------------------------------------------------------- 28 I 1 -3.536832256708062e+00 -3.536832256722310e+00 1.42477e-11 6.12075e-11 2 2.783711866251187e+00 2.783711866235291e+00 1.58966e-11 8.20166e-11 3 3.591194394563090e+00 3.591194394573463e+00 1.03735e-11 2.00949e-10 ----------------------------------------------------------------------------------------------------- 29 I 1 -2.079130109533985e+00 -2.079130109633071e+00 9.90861e-11 5.01355e-10 2 6.880218851028411e+00 6.880218850766021e+00 2.62390e-10 1.53833e-10 3 -3.239627757941890e+00 -3.239627757985252e+00 4.33626e-11 3.89135e-09 * ----------------------------------------------------------------------------------------------------- 30 I 1 4.640060775742961e+00 4.640060775665193e+00 7.77680e-11 3.18201e-10 2 3.362369667233882e+00 3.362369667326813e+00 9.29314e-11 1.55087e-10 3 -1.652098725876237e-01 -1.652098726397548e-01 5.21312e-11 1.82116e-10 ----------------------------------------------------------------------------------------------------- 31 I 1 7.379211981592270e+00 7.379211981584378e+00 7.89235e-12 5.41335e-10 2 1.702772739777699e+00 1.702772739692443e+00 8.52556e-11 2.04565e-09 * 3 5.991468848687849e+00 5.991468848685290e+00 2.55884e-12 2.89982e-10 ----------------------------------------------------------------------------------------------------- 32 I 1 -1.851179571542974e+00 -1.851179571560029e+00 1.70557e-11 1.24174e-10 2 4.746905590984679e+00 4.746905591019480e+00 3.48006e-11 5.50100e-10 3 4.524828108042633e+00 4.524828108083503e+00 4.08704e-11 1.42398e-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 = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 5.40659e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = K | a0 = 6.462898254394531 | (Configuration in file "config-K.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 K 1 4.867707426145478e-02 4.867707426313768e-02 1.68290e-12 2.36301e-11 2 5.565542622148465e-02 5.565542622439125e-02 2.90660e-12 2.85495e-11 3 4.828177845816650e-02 4.828177846334426e-02 5.17775e-12 4.59755e-11 ----------------------------------------------------------------------------------------------------- 2 K 1 3.128651598051039e-01 3.128651598026660e-01 2.43788e-12 3.97937e-12 2 -1.845442367363722e-01 -1.845442367327870e-01 3.58522e-12 1.37088e-11 3 8.793754006448133e-02 8.793754006132334e-02 3.15799e-12 1.14125e-11 ----------------------------------------------------------------------------------------------------- 3 K 1 1.903961440373004e-01 1.903961440362106e-01 1.08985e-12 1.89689e-11 2 -8.323801306801115e-02 -8.323801306366721e-02 4.34394e-12 9.40244e-12 3 -2.127205635890285e-01 -2.127205635861978e-01 2.83074e-12 1.43788e-11 ----------------------------------------------------------------------------------------------------- 4 K 1 -1.818703080193444e-01 -1.818703080226692e-01 3.32478e-12 3.02611e-11 2 -1.936452724815762e-01 -1.936452724888562e-01 7.27995e-12 1.92864e-11 3 -1.369297021336274e-01 -1.369297021275266e-01 6.10079e-12 4.59761e-11 ----------------------------------------------------------------------------------------------------- 5 K 1 -1.627676554455840e-01 -1.627676554378007e-01 7.78327e-12 9.87649e-11 2 -6.681524958521054e-02 -6.681524958878400e-02 3.57346e-12 1.34077e-11 3 -8.862207838377188e-02 -8.862207838197531e-02 1.79658e-12 1.10456e-11 ----------------------------------------------------------------------------------------------------- 6 K 1 1.152135403335771e-01 1.152135403317104e-01 1.86667e-12 8.40684e-12 2 -6.344532587175727e-02 -6.344532586995193e-02 1.80535e-12 1.17194e-11 3 -8.812470057088014e-02 -8.812470057311436e-02 2.23423e-12 2.80510e-11 ----------------------------------------------------------------------------------------------------- 7 K 1 1.964233012669344e-01 1.964233012508566e-01 1.60778e-11 5.65808e-11 2 -1.610551228185688e-01 -1.610551228190628e-01 4.93910e-13 2.75191e-12 3 1.466637329725513e-01 1.466637329753062e-01 2.75494e-12 1.66042e-11 ----------------------------------------------------------------------------------------------------- 8 K 1 1.415153534121391e-01 1.415153534116456e-01 4.93522e-13 1.91596e-11 2 2.564981000490019e-01 2.564981000514110e-01 2.40913e-12 2.00899e-11 3 -4.149590469448447e-01 -4.149590469492735e-01 4.42879e-12 1.74427e-11 ----------------------------------------------------------------------------------------------------- 9 K 1 -2.987233817281969e-01 -2.987233817253070e-01 2.88986e-12 6.70526e-11 2 2.047890878101150e-01 2.047890878081733e-01 1.94164e-12 2.29700e-11 3 -1.732831409704785e-01 -1.732831409735567e-01 3.07823e-12 8.80773e-12 ----------------------------------------------------------------------------------------------------- 10 K 1 -5.462953584195188e-02 -5.462953583787818e-02 4.07369e-12 1.97012e-11 2 7.122703965713521e-02 7.122703965748087e-02 3.45654e-13 2.49963e-11 3 -1.604493947985323e-01 -1.604493947975392e-01 9.93122e-13 1.06897e-11 ----------------------------------------------------------------------------------------------------- 11 K 1 6.150201242036959e-01 6.150201242081988e-01 4.50295e-12 2.34786e-11 2 3.829117487155058e-01 3.829117487148295e-01 6.76237e-13 3.13564e-11 3 -4.208308428225493e-01 -4.208308428350164e-01 1.24671e-11 2.64867e-11 ----------------------------------------------------------------------------------------------------- 12 K 1 -1.588514212789809e-01 -1.588514212924897e-01 1.35088e-11 4.27637e-11 2 1.177688312040224e-01 1.177688312040907e-01 6.83065e-14 7.00605e-12 3 1.177827987501496e-01 1.177827987483624e-01 1.78717e-12 1.34073e-11 ----------------------------------------------------------------------------------------------------- 13 K 1 -2.402889370090610e-01 -2.402889370083090e-01 7.51982e-13 2.44129e-11 2 -2.119194887953673e-01 -2.119194887980817e-01 2.71436e-12 3.44448e-11 3 1.233519636956779e-01 1.233519636951868e-01 4.91163e-13 1.43270e-11 ----------------------------------------------------------------------------------------------------- 14 K 1 1.062930146434825e-01 1.062930146466831e-01 3.20069e-12 2.15454e-11 2 2.351030995003989e-02 2.351030993523360e-02 1.48063e-11 1.01479e-10 3 1.271283608249969e-02 1.271283608222538e-02 2.74307e-13 6.02887e-12 ----------------------------------------------------------------------------------------------------- 15 K 1 1.320604048138900e-03 1.320604044375476e-03 3.76342e-12 5.25617e-11 2 1.279477629666259e-01 1.279477629692279e-01 2.60200e-12 3.44862e-11 3 -4.331356913652363e-01 -4.331356913656860e-01 4.49640e-13 2.74081e-11 ----------------------------------------------------------------------------------------------------- 16 K 1 -2.051407001030832e-01 -2.051407001039193e-01 8.36109e-13 9.61306e-12 2 -1.077380852250944e-01 -1.077380852216761e-01 3.41821e-12 1.11008e-11 3 2.421926911156211e-01 2.421926911141873e-01 1.43383e-12 2.16586e-11 ----------------------------------------------------------------------------------------------------- 17 K 1 -5.279981938308827e-02 -5.279981938438577e-02 1.29750e-12 4.26847e-12 2 -1.289811027326892e-01 -1.289811027384880e-01 5.79881e-12 5.48972e-12 3 6.563996728998453e-02 6.563996729472803e-02 4.74350e-12 2.35003e-11 ----------------------------------------------------------------------------------------------------- 18 K 1 -5.537293353657198e-01 -5.537293353617341e-01 3.98570e-12 5.16526e-11 2 -6.039639347978667e-01 -6.039639348021267e-01 4.26004e-12 1.85745e-11 3 5.426934016561840e-01 5.426934016577624e-01 1.57840e-12 5.56319e-11 ----------------------------------------------------------------------------------------------------- 19 K 1 -9.910410065866167e-02 -9.910410066070903e-02 2.04736e-12 2.64890e-11 2 5.367636108881538e-02 5.367636108913680e-02 3.21417e-13 7.06234e-12 3 -7.797480533591550e-02 -7.797480533340344e-02 2.51206e-12 3.55052e-11 ----------------------------------------------------------------------------------------------------- 20 K 1 5.527267174392974e-02 5.527267174786302e-02 3.93328e-12 1.02448e-10 2 1.357401104301647e-01 1.357401104319119e-01 1.74719e-12 9.75778e-12 3 1.783402724026226e-01 1.783402724029967e-01 3.74090e-13 1.21637e-11 ----------------------------------------------------------------------------------------------------- 21 K 1 3.672495740644024e-02 3.672495739840637e-02 8.03387e-12 7.07717e-12 2 -3.057653003545470e-02 -3.057653003464805e-02 8.06653e-13 2.22567e-11 3 -7.092708875073372e-02 -7.092708875594070e-02 5.20697e-12 2.42895e-11 ----------------------------------------------------------------------------------------------------- 22 K 1 1.448198944224899e-02 1.448198943563759e-02 6.61140e-12 9.14341e-12 2 -2.389303243700172e-01 -2.389303243743161e-01 4.29884e-12 2.79774e-11 3 3.197702409451658e-01 3.197702409378620e-01 7.30382e-12 3.50542e-11 ----------------------------------------------------------------------------------------------------- 23 K 1 -3.155212771911477e-02 -3.155212771850000e-02 6.14772e-13 1.06890e-11 2 9.603422576049396e-02 9.603422577545766e-02 1.49637e-11 1.00150e-11 3 -2.163688522214051e-02 -2.163688522216458e-02 2.40745e-14 2.02604e-11 ----------------------------------------------------------------------------------------------------- 24 K 1 2.861662642437890e-01 2.861662642455944e-01 1.80539e-12 2.97717e-12 2 -2.161204015063277e-01 -2.161204015039863e-01 2.34143e-12 2.94025e-11 3 1.807986102710915e-01 1.807986102708662e-01 2.25375e-13 5.29482e-12 ----------------------------------------------------------------------------------------------------- 25 K 1 -2.822305954091853e-01 -2.822305954091184e-01 6.69464e-14 2.78352e-11 2 1.054048227550115e-01 1.054048227624233e-01 7.41177e-12 3.46766e-11 3 2.962837230970908e-01 2.962837231016520e-01 4.56118e-12 3.46986e-11 ----------------------------------------------------------------------------------------------------- 26 K 1 1.115724528671907e-01 1.115724528778210e-01 1.06303e-11 2.34088e-11 2 1.189505347926818e-01 1.189505347913014e-01 1.38041e-12 5.63773e-11 3 -1.204326802719187e-01 -1.204326802724309e-01 5.12188e-13 1.29727e-11 ----------------------------------------------------------------------------------------------------- 27 K 1 -4.027084021281833e-01 -4.027084021289641e-01 7.80820e-13 2.03296e-11 2 1.148004861064420e-01 1.148004861044563e-01 1.98573e-12 2.36821e-11 3 2.354894882539239e-01 2.354894882662597e-01 1.23357e-11 1.00765e-10 ----------------------------------------------------------------------------------------------------- 28 K 1 5.374495748475670e-02 5.374495747763629e-02 7.12041e-12 1.27416e-11 2 -8.915107285068363e-02 -8.915107285190910e-02 1.22546e-12 5.05798e-12 3 -2.711119529821673e-02 -2.711119530080796e-02 2.59123e-12 1.20652e-11 ----------------------------------------------------------------------------------------------------- 29 K 1 4.472624948106771e-01 4.472624947899270e-01 2.07501e-11 4.81877e-11 2 4.178566744963188e-01 4.178566744972326e-01 9.13769e-13 1.20289e-10 * 3 -3.062939501954541e-01 -3.062939502013232e-01 5.86908e-12 4.78769e-11 ----------------------------------------------------------------------------------------------------- 30 K 1 8.962801843445166e-02 8.962801843081782e-02 3.63384e-12 1.66904e-11 2 1.169690000844431e-01 1.169690001023544e-01 1.79113e-11 2.84462e-11 3 1.979107134626253e-01 1.979107134549230e-01 7.70228e-12 1.42052e-11 ----------------------------------------------------------------------------------------------------- 31 K 1 -1.020554198449139e-01 -1.020554198468891e-01 1.97525e-12 1.61745e-11 2 -1.203761048549117e-01 -1.203761048605657e-01 5.65398e-12 2.73498e-12 3 -1.096034798459508e-01 -1.096034798287629e-01 1.71879e-11 4.45164e-11 ----------------------------------------------------------------------------------------------------- 32 K 1 3.873617489757900e-03 3.873617494664003e-03 4.90610e-12 3.25325e-10 * 2 1.007597436416069e-01 1.007597436368392e-01 4.76766e-12 2.33823e-10 * 3 6.718548798144310e-02 6.718548798362943e-02 2.18633e-12 1.10341e-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 = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 2.84978e-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 = Li | a0 = 4.85992431640625 | (Configuration in file "config-Li.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Li 1 -1.457790231374996e-01 -1.457790231376676e-01 1.67977e-13 4.74559e-11 2 -9.022830561484196e-02 -9.022830561825645e-02 3.41449e-12 1.70614e-12 3 -3.852920648454307e-01 -3.852920648537025e-01 8.27183e-12 1.93169e-11 ----------------------------------------------------------------------------------------------------- 2 Li 1 -9.860783489429065e-02 -9.860783489486084e-02 5.70197e-13 3.48128e-12 2 4.791924854149801e-02 4.791924853992778e-02 1.57023e-12 2.00686e-10 3 -2.426496870856386e-01 -2.426496870806424e-01 4.99625e-12 3.28332e-11 ----------------------------------------------------------------------------------------------------- 3 Li 1 3.696477989465988e-01 3.696477989498245e-01 3.22575e-12 1.14109e-10 2 -7.160125993585539e-02 -7.160125993566806e-02 1.87336e-13 4.84671e-11 3 4.331081239816352e-01 4.331081239935469e-01 1.19117e-11 8.60343e-11 ----------------------------------------------------------------------------------------------------- 4 Li 1 1.401010806118902e-01 1.401010806160852e-01 4.19495e-12 2.13436e-11 2 -2.653474454563154e-03 -2.653474442951040e-03 1.16121e-11 1.82715e-11 3 7.385148896180153e-01 7.385148896403207e-01 2.23055e-11 3.63253e-11 ----------------------------------------------------------------------------------------------------- 5 Li 1 -3.311237557383425e-01 -3.311237557368964e-01 1.44612e-12 1.74074e-11 2 -1.826320412308850e-01 -1.826320412291925e-01 1.69251e-12 1.14039e-11 3 4.217998572552364e-02 4.217998572814635e-02 2.62271e-12 9.48626e-11 ----------------------------------------------------------------------------------------------------- 6 Li 1 3.451365941013212e-01 3.451365941060859e-01 4.76469e-12 1.09783e-11 2 8.234345293803289e-01 8.234345293803185e-01 1.04361e-14 4.14648e-11 3 -7.346332665071470e-01 -7.346332665012389e-01 5.90805e-12 2.74509e-10 ----------------------------------------------------------------------------------------------------- 7 Li 1 1.849672911165010e-01 1.849672911134422e-01 3.05875e-12 2.89378e-11 2 -6.662530633762886e-01 -6.662530633670787e-01 9.20997e-12 6.85632e-11 3 3.988428804706065e-01 3.988428804685346e-01 2.07190e-12 2.13208e-11 ----------------------------------------------------------------------------------------------------- 8 Li 1 -4.300007243274638e-01 -4.300007243197142e-01 7.74958e-12 1.75646e-11 2 1.191103431972798e-01 1.191103431902941e-01 6.98570e-12 2.79582e-11 3 7.779083942143542e-01 7.779083942133914e-01 9.62785e-13 7.12420e-11 ----------------------------------------------------------------------------------------------------- 9 Li 1 7.121530772954249e-02 7.121530773041292e-02 8.70429e-13 6.23672e-11 2 2.572775204328673e-01 2.572775203894398e-01 4.34275e-11 5.11279e-11 3 -2.474463415329354e-01 -2.474463415442224e-01 1.12870e-11 1.48254e-11 ----------------------------------------------------------------------------------------------------- 10 Li 1 -3.130685596263363e-01 -3.130685596271355e-01 7.99194e-13 5.84623e-11 2 2.362780191452123e-01 2.362780191483937e-01 3.18146e-12 9.19761e-11 3 -1.725256619070210e-01 -1.725256619033571e-01 3.66396e-12 1.99665e-10 ----------------------------------------------------------------------------------------------------- 11 Li 1 -6.339510421799044e-01 -6.339510421768494e-01 3.05500e-12 1.15469e-10 2 -3.944010138454642e-01 -3.944010138494081e-01 3.94396e-12 9.37088e-11 3 8.018610516177821e-01 8.018610516310040e-01 1.32219e-11 3.78093e-11 ----------------------------------------------------------------------------------------------------- 12 Li 1 2.019756013212712e-02 2.019756012969764e-02 2.42948e-12 1.89923e-11 2 2.745938984762422e-04 2.745938993815803e-04 9.05338e-13 6.70810e-11 3 -3.037129674929410e-02 -3.037129674605042e-02 3.24368e-12 5.00918e-11 ----------------------------------------------------------------------------------------------------- 13 Li 1 4.058892578312854e-01 4.058892578413709e-01 1.00855e-11 4.74130e-11 2 -6.928403058872538e-01 -6.928403059095760e-01 2.23223e-11 7.64389e-11 3 -6.701444081679401e-01 -6.701444081684736e-01 5.33573e-13 5.26613e-11 ----------------------------------------------------------------------------------------------------- 14 Li 1 2.808758626192371e-01 2.808758626223525e-01 3.11534e-12 2.09661e-10 2 1.732249678206690e-01 1.732249678255362e-01 4.86722e-12 1.13762e-11 3 -1.641035021398393e-01 -1.641035021377708e-01 2.06857e-12 3.29685e-11 ----------------------------------------------------------------------------------------------------- 15 Li 1 -1.208079216660845e-01 -1.208079216932555e-01 2.71711e-11 4.03493e-11 2 -3.832184164137203e-01 -3.832184164045912e-01 9.12909e-12 2.50374e-10 3 -2.312242912094508e-01 -2.312242912081889e-01 1.26185e-12 4.74807e-11 ----------------------------------------------------------------------------------------------------- 16 Li 1 -1.410921909062821e-01 -1.410921909185391e-01 1.22569e-11 2.95471e-11 2 5.255255052650184e-01 5.255255052518466e-01 1.31718e-11 1.01548e-10 3 8.553883731110512e-01 8.553883731045908e-01 6.46039e-12 2.08779e-10 ----------------------------------------------------------------------------------------------------- 17 Li 1 3.193711451518826e-02 3.193711451735981e-02 2.17155e-12 2.04314e-11 2 -2.524038520801722e-02 -2.524038520868817e-02 6.70953e-13 3.39208e-11 3 -4.369645797612822e-01 -4.369645797633501e-01 2.06790e-12 3.18577e-11 ----------------------------------------------------------------------------------------------------- 18 Li 1 1.957935142148137e-01 1.957935142125758e-01 2.23788e-12 1.86532e-08 * 2 4.650698088234452e-01 4.650698088165959e-01 6.84930e-12 3.72133e-10 * 3 -1.940993144978799e-01 -1.940993145147456e-01 1.68657e-11 8.48410e-11 ----------------------------------------------------------------------------------------------------- 19 Li 1 5.937718303565180e-01 5.937718303338820e-01 2.26360e-11 2.51548e-11 2 -2.820629574041170e-01 -2.820629573981261e-01 5.99082e-12 3.47438e-11 3 7.635948252875119e-02 7.635948248790814e-02 4.08431e-11 1.19311e-10 ----------------------------------------------------------------------------------------------------- 20 Li 1 -3.929166502722228e-01 -3.929166502849649e-01 1.27421e-11 1.05646e-10 2 4.592769288610090e-01 4.592769288901295e-01 2.91205e-11 3.67092e-11 3 1.914956417402305e-01 1.914956417418603e-01 1.62978e-12 1.99687e-10 ----------------------------------------------------------------------------------------------------- 21 Li 1 -6.192146266571672e-01 -6.192146266658546e-01 8.68738e-12 1.70960e-11 2 -2.253317138945178e-01 -2.253317138911015e-01 3.41630e-12 1.67242e-10 3 -3.227162045286428e-01 -3.227162045302104e-01 1.56758e-12 2.15826e-11 ----------------------------------------------------------------------------------------------------- 22 Li 1 1.934599924367587e-01 1.934599924319534e-01 4.80524e-12 5.04343e-11 2 5.821939596609649e-01 5.821939596634520e-01 2.48712e-12 3.01671e-11 3 5.000561344680748e-01 5.000561344728183e-01 4.74343e-12 7.90358e-11 ----------------------------------------------------------------------------------------------------- 23 Li 1 1.280936250193073e-01 1.280936250215022e-01 2.19497e-12 3.61760e-11 2 1.326266587007733e-01 1.326266587154163e-01 1.46430e-11 3.57940e-11 3 1.335320096151055e-01 1.335320096252942e-01 1.01887e-11 5.51521e-11 ----------------------------------------------------------------------------------------------------- 24 Li 1 -4.058488667693885e-01 -4.058488667688456e-01 5.42844e-13 4.11249e-11 2 -1.744467847426348e-01 -1.744467847420323e-01 6.02546e-13 8.09757e-11 3 -6.207582536241892e-02 -6.207582536414345e-02 1.72453e-12 8.29030e-11 ----------------------------------------------------------------------------------------------------- 25 Li 1 -1.039481844986840e-01 -1.039481844985370e-01 1.47035e-13 5.92817e-11 2 -4.895522330892643e-01 -4.895522330824227e-01 6.84153e-12 5.43192e-10 * 3 -6.466727027829025e-01 -6.466727027893172e-01 6.41476e-12 4.31721e-11 ----------------------------------------------------------------------------------------------------- 26 Li 1 3.660494872490282e-01 3.660494872600963e-01 1.10681e-11 2.88652e-11 2 7.957415889871075e-01 7.957415889753559e-01 1.17516e-11 1.16284e-10 3 -8.474569821057897e-01 -8.474569821099911e-01 4.20142e-12 5.13613e-10 * ----------------------------------------------------------------------------------------------------- 27 Li 1 3.438176917794181e-02 3.438176918077453e-02 2.83272e-12 1.64859e-10 2 -6.945953322918603e-01 -6.945953323033601e-01 1.14998e-11 3.41207e-11 3 8.693113396230309e-01 8.693113396212925e-01 1.73839e-12 3.51081e-10 * ----------------------------------------------------------------------------------------------------- 28 Li 1 -4.021469036710059e-01 -4.021469036748739e-01 3.86802e-12 8.36942e-13 2 2.408967710702634e-01 2.408967710862251e-01 1.59617e-11 1.98364e-11 3 3.396175803786979e-01 3.396175803882702e-01 9.57229e-12 6.64101e-11 ----------------------------------------------------------------------------------------------------- 29 Li 1 6.142225710055345e-01 6.142225710159513e-01 1.04169e-11 3.43396e-11 2 -1.107956342381089e+00 -1.107956342360288e+00 2.08014e-11 1.63897e-10 3 -1.206556112474396e+00 -1.206556112459151e+00 1.52443e-11 1.92319e-10 ----------------------------------------------------------------------------------------------------- 30 Li 1 7.304853301011066e-02 7.304853301700566e-02 6.89500e-12 2.27995e-11 2 2.402356958231417e-01 2.402356958415910e-01 1.84493e-11 6.59973e-11 3 -5.315188985973306e-02 -5.315188986848243e-02 8.74938e-12 1.15595e-10 ----------------------------------------------------------------------------------------------------- 31 Li 1 2.848624793153152e-01 2.848624793367195e-01 2.14044e-11 5.17731e-11 2 -2.390488291154256e-01 -2.390488291326186e-01 1.71930e-11 4.70564e-11 3 -1.696045165219502e-01 -1.696045165169490e-01 5.00119e-12 4.02453e-11 ----------------------------------------------------------------------------------------------------- 32 Li 1 -1.951453850443474e-01 -1.951453850462483e-01 1.90092e-12 3.67304e-11 2 6.229763192777439e-01 6.229763192733595e-01 4.38438e-12 9.49066e-11 3 6.595127609468329e-01 6.595127609753021e-01 2.84692e-11 1.74248e-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 = 4, direction = 2: |F_model - F_numer| error = ----------------------- = 4.37619e-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 = Na | a0 = 5.499006271362305 | (Configuration in file "config-Na.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Na 1 -1.592163816137430e-01 -1.592163816152287e-01 1.48567e-12 1.90156e-11 2 -2.168364775978618e-01 -2.168364775985347e-01 6.72823e-13 1.89677e-11 3 -2.221445329806849e-01 -2.221445329823510e-01 1.66606e-12 5.45932e-11 ----------------------------------------------------------------------------------------------------- 2 Na 1 3.728812375474869e-01 3.728812375449634e-01 2.52354e-12 1.41466e-11 2 3.721395510128708e-01 3.721395510110648e-01 1.80606e-12 8.39140e-12 3 -2.733369562477072e-01 -2.733369562501682e-01 2.46098e-12 4.51966e-12 ----------------------------------------------------------------------------------------------------- 3 Na 1 9.995614732744823e-02 9.995614732853003e-02 1.08180e-12 3.26730e-11 2 -2.482046403361170e-01 -2.482046403395571e-01 3.44008e-12 1.70911e-12 3 3.685034570589935e-01 3.685034570572615e-01 1.73206e-12 2.35250e-11 ----------------------------------------------------------------------------------------------------- 4 Na 1 -2.458724263168275e-01 -2.458724263129804e-01 3.84706e-12 2.91026e-11 2 2.034660148205760e-01 2.034660148217620e-01 1.18600e-12 1.61093e-11 3 6.183383591915610e-01 6.183383592005322e-01 8.97116e-12 8.33447e-11 ----------------------------------------------------------------------------------------------------- 5 Na 1 1.375856718779297e-01 1.375856718755129e-01 2.41682e-12 7.85461e-12 2 -2.086998931764903e-01 -2.086998931894555e-01 1.29653e-11 3.37722e-11 3 -2.606125015951146e-01 -2.606125015817629e-01 1.33517e-11 1.96144e-11 ----------------------------------------------------------------------------------------------------- 6 Na 1 -7.763511004112822e-02 -7.763511004080123e-02 3.26988e-13 1.72261e-11 2 9.746660979237992e-02 9.746660979189972e-02 4.80199e-13 3.55177e-12 3 9.753931230723899e-02 9.753931230399480e-02 3.24418e-12 1.88736e-11 ----------------------------------------------------------------------------------------------------- 7 Na 1 3.048471786677050e-01 3.048471786659966e-01 1.70841e-12 1.50506e-10 * 2 -1.758190353880724e-01 -1.758190353885452e-01 4.72816e-13 3.12697e-11 3 -1.788257935425807e-01 -1.788257935507345e-01 8.15381e-12 7.69192e-11 ----------------------------------------------------------------------------------------------------- 8 Na 1 3.829642097314766e-02 3.829642097511671e-02 1.96905e-12 1.06948e-11 2 5.549073169823434e-01 5.549073169922705e-01 9.92706e-12 5.90723e-11 3 1.225884021787009e-01 1.225884021805721e-01 1.87120e-12 1.31628e-11 ----------------------------------------------------------------------------------------------------- 9 Na 1 -2.201678221951441e-01 -2.201678221963371e-01 1.19296e-12 2.24622e-11 2 -2.866394285825362e-02 -2.866394285757663e-02 6.76990e-13 2.09517e-11 3 -9.418692962906605e-02 -9.418692963022388e-02 1.15782e-12 2.14421e-11 ----------------------------------------------------------------------------------------------------- 10 Na 1 1.048364544148843e-01 1.048364544204204e-01 5.53607e-12 2.66292e-11 2 1.099160515266947e-01 1.099160515236237e-01 3.07099e-12 7.67125e-12 3 1.559206625196337e-02 1.559206625375792e-02 1.79455e-12 1.33475e-11 ----------------------------------------------------------------------------------------------------- 11 Na 1 2.103103901463071e-01 2.103103901670341e-01 2.07269e-11 9.20736e-11 2 -2.301881493940131e-01 -2.301881493836670e-01 1.03462e-11 6.33641e-11 3 2.371806196134438e-01 2.371806196125047e-01 9.39165e-13 1.01442e-11 ----------------------------------------------------------------------------------------------------- 12 Na 1 -1.127123180230311e-02 -1.127123180423587e-02 1.93276e-12 6.83384e-12 2 3.939495573827443e-01 3.939495573611558e-01 2.15886e-11 4.96548e-11 3 -3.018911226011996e-01 -3.018911226046159e-01 3.41632e-12 3.12000e-12 ----------------------------------------------------------------------------------------------------- 13 Na 1 -5.013457795116234e-01 -5.013457795231717e-01 1.15483e-11 3.64831e-11 2 -4.960223578147067e-01 -4.960223578052806e-01 9.42607e-12 3.66289e-11 3 -3.152694424755310e-01 -3.152694424594182e-01 1.61128e-11 4.74341e-11 ----------------------------------------------------------------------------------------------------- 14 Na 1 1.764656991714162e-01 1.764656991816580e-01 1.02418e-11 4.02217e-11 2 2.415883430141527e-01 2.415883430321605e-01 1.80077e-11 6.83078e-11 3 -9.792367875547126e-02 -9.792367874977650e-02 5.69475e-12 7.11524e-12 ----------------------------------------------------------------------------------------------------- 15 Na 1 3.593517515700422e-01 3.593517515693612e-01 6.81011e-13 4.41281e-11 2 -4.134667859465973e-01 -4.134667859482550e-01 1.65767e-12 2.50439e-10 * 3 1.843411049761970e-01 1.843411049745038e-01 1.69320e-12 2.15273e-11 ----------------------------------------------------------------------------------------------------- 16 Na 1 -1.755284213665503e-01 -1.755284213744033e-01 7.85297e-12 1.88207e-11 2 2.479506623066293e-01 2.479506623166893e-01 1.00600e-11 2.11180e-11 3 1.324719009053920e-01 1.324719008916998e-01 1.36922e-11 1.09434e-11 ----------------------------------------------------------------------------------------------------- 17 Na 1 -5.974368739536112e-02 -5.974368739484047e-02 5.20646e-13 1.51290e-11 2 8.316760122322112e-02 8.316760122362150e-02 4.00388e-13 1.33596e-11 3 -2.253106346775995e-01 -2.253106346755928e-01 2.00662e-12 8.31007e-12 ----------------------------------------------------------------------------------------------------- 18 Na 1 -2.087301286387188e-02 -2.087301287766396e-02 1.37921e-11 2.77173e-11 2 -9.337994620179840e-02 -9.337994619972684e-02 2.07157e-12 2.31309e-11 3 -5.251413030788531e-01 -5.251413030707017e-01 8.15137e-12 2.99719e-11 ----------------------------------------------------------------------------------------------------- 19 Na 1 1.841861518083872e-01 1.841861518137059e-01 5.31869e-12 2.34736e-11 2 8.621405838175492e-02 8.621405838988121e-02 8.12629e-12 2.88244e-11 3 1.377560071617801e-01 1.377560071552952e-01 6.48487e-12 2.15963e-11 ----------------------------------------------------------------------------------------------------- 20 Na 1 -2.165030861193089e-01 -2.165030861264502e-01 7.14137e-12 6.20455e-11 2 -9.311321594771084e-02 -9.311321594501901e-02 2.69183e-12 5.31256e-11 3 2.106380718029404e-01 2.106380717951571e-01 7.78330e-12 9.97387e-11 ----------------------------------------------------------------------------------------------------- 21 Na 1 -3.141905222190136e-01 -3.141905222100788e-01 8.93474e-12 2.26014e-11 2 -2.414312321865222e-01 -2.414312321842071e-01 2.31512e-12 2.85523e-10 * 3 1.694490419690663e-01 1.694490419659491e-01 3.11717e-12 1.31695e-11 ----------------------------------------------------------------------------------------------------- 22 Na 1 1.500553679982286e-01 1.500553680035269e-01 5.29832e-12 1.60223e-11 2 7.076069179732197e-01 7.076069179681823e-01 5.03741e-12 1.89959e-11 3 -5.161357170673935e-01 -5.161357170750313e-01 7.63778e-12 4.65139e-12 ----------------------------------------------------------------------------------------------------- 23 Na 1 4.343953627479953e-02 4.343953627642117e-02 1.62164e-12 1.17360e-11 2 -4.481228257700599e-01 -4.481228257684471e-01 1.61271e-12 3.11321e-10 * 3 3.593237527055724e-01 3.593237527087771e-01 3.20471e-12 2.31496e-11 ----------------------------------------------------------------------------------------------------- 24 Na 1 -1.614112411531733e-01 -1.614112411574673e-01 4.29398e-12 1.20172e-10 2 -9.609662513652777e-02 -9.609662512850335e-02 8.02441e-12 1.85463e-11 3 2.110632500003955e-01 2.110632498998979e-01 1.00498e-10 3.03263e-10 * ----------------------------------------------------------------------------------------------------- 25 Na 1 1.025447121601511e-02 1.025447122237077e-02 6.35566e-12 1.52830e-11 2 -2.479286652794492e-01 -2.479286652829855e-01 3.53625e-12 2.98513e-11 3 2.693082814233194e-01 2.693082814330964e-01 9.77707e-12 4.04566e-11 ----------------------------------------------------------------------------------------------------- 26 Na 1 -3.368662630198479e-01 -3.368662630323019e-01 1.24540e-11 5.01518e-11 2 -5.140632796767756e-02 -5.140632795669137e-02 1.09862e-11 2.30917e-11 3 -3.982190955952257e-01 -3.982190955815929e-01 1.36329e-11 1.28221e-10 ----------------------------------------------------------------------------------------------------- 27 Na 1 -5.031162969887365e-02 -5.031162970509220e-02 6.21855e-12 4.99060e-12 2 2.875839911292064e-01 2.875839911333967e-01 4.19037e-12 3.43507e-11 3 1.323413782766906e-01 1.323413782780872e-01 1.39661e-12 1.67910e-11 ----------------------------------------------------------------------------------------------------- 28 Na 1 1.236059403901457e-01 1.236059403902061e-01 6.04378e-14 1.57367e-10 * 2 -1.311594064798949e-01 -1.311594064794070e-01 4.87943e-13 1.47570e-10 * 3 -1.671061238487798e-01 -1.671061238492066e-01 4.26797e-13 7.57853e-11 ----------------------------------------------------------------------------------------------------- 29 Na 1 -8.411756290799416e-02 -8.411756290057645e-02 7.41771e-12 3.30301e-11 2 2.270018922197074e-02 2.270018921836098e-02 3.60975e-12 2.63940e-11 3 -1.850303323029648e-02 -1.850303322757394e-02 2.72253e-12 9.12193e-11 ----------------------------------------------------------------------------------------------------- 30 Na 1 -5.166493916984555e-02 -5.166493916757060e-02 2.27494e-12 1.41259e-11 2 3.643905937214222e-02 3.643905937471283e-02 2.57060e-12 2.12869e-11 3 1.772769070197583e-01 1.772769070231031e-01 3.34480e-12 6.54451e-11 ----------------------------------------------------------------------------------------------------- 31 Na 1 -5.895799219863890e-02 -5.895799219023996e-02 8.39893e-12 1.36034e-11 2 -4.003515156359522e-02 -4.003515156985529e-02 6.26007e-12 1.11941e-11 3 -1.650886599734507e-01 -1.650886599772211e-01 3.77040e-12 3.77000e-11 ----------------------------------------------------------------------------------------------------- 32 Na 1 4.296046902093050e-01 4.296046902114765e-01 2.17143e-12 3.06549e-11 2 1.547875490544192e-02 1.547875491829898e-02 1.28571e-11 3.06008e-11 3 3.159836124559403e-01 3.159836124576816e-01 1.74133e-12 1.78581e-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 = 32, direction = 2: |F_model - F_numer| error = ----------------------- = 8.30626e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Rb | a0 = 6.984698295593262 | (Configuration in file "config-Rb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Rb 1 -3.552213434683604e+00 -3.552213434706313e+00 2.27089e-11 1.81427e-10 2 -3.486368513789844e+00 -3.486368513845386e+00 5.55422e-11 1.04242e-10 3 -3.429745592619031e+00 -3.429745592643123e+00 2.40914e-11 8.57730e-10 ----------------------------------------------------------------------------------------------------- 2 Rb 1 2.538998045682865e+00 2.538998045732610e+00 4.97447e-11 1.83185e-09 2 3.339238590405344e+00 3.339238590389666e+00 1.56781e-11 1.25988e-10 3 -9.558861497845667e+00 -9.558861497813862e+00 3.18057e-11 8.71475e-10 ----------------------------------------------------------------------------------------------------- 3 Rb 1 2.141778824157046e+00 2.141778824170760e+00 1.37139e-11 2.64209e-10 2 -9.014846202868187e+00 -9.014846202651922e+00 2.16264e-10 6.66136e-10 3 1.800066147198802e+00 1.800066147228919e+00 3.01172e-11 1.32256e-10 ----------------------------------------------------------------------------------------------------- 4 Rb 1 -8.768022082869706e+00 -8.768022082604508e+00 2.65198e-10 5.12275e-10 2 1.690842532955656e-01 1.690842533024357e-01 6.87003e-12 3.55133e-11 3 7.550894877112063e+00 7.550894877359036e+00 2.46972e-10 7.37066e-10 ----------------------------------------------------------------------------------------------------- 5 Rb 1 2.271622702187829e+00 2.271622702179797e+00 8.03180e-12 3.91862e-10 2 -4.904170054056716e+00 -4.904170054061062e+00 4.34586e-12 5.44031e-10 3 -2.898125254084103e+00 -2.898125254082129e+00 1.97442e-12 6.97651e-10 ----------------------------------------------------------------------------------------------------- 6 Rb 1 3.737627782403850e+00 3.737627782368806e+00 3.50431e-11 1.83054e-10 2 1.174841264794233e-01 1.174841264724984e-01 6.92492e-12 2.12466e-10 3 -5.297662835705917e+00 -5.297662835621101e+00 8.48157e-11 2.41543e-10 ----------------------------------------------------------------------------------------------------- 7 Rb 1 8.032651676431426e+00 8.032651676391426e+00 4.00000e-11 2.67436e-10 2 -7.874549843021629e+00 -7.874549843004687e+00 1.69420e-11 9.99219e-10 3 -3.931806051081553e+00 -3.931806050658344e+00 4.23209e-10 6.87965e-10 ----------------------------------------------------------------------------------------------------- 8 Rb 1 -4.546907535261939e+00 -4.546907535510945e+00 2.49006e-10 2.33254e-10 2 4.431378789783678e+00 4.431378789813122e+00 2.94440e-11 3.97768e-10 3 -4.143838931248701e+00 -4.143838931374928e+00 1.26227e-10 6.24510e-10 ----------------------------------------------------------------------------------------------------- 9 Rb 1 -4.262013551278004e+00 -4.262013551180305e+00 9.76987e-11 1.30183e-09 2 2.831896996380145e+00 2.831896996389172e+00 9.02700e-12 2.36586e-09 * 3 -6.587039317077920e+00 -6.587039317110354e+00 3.24336e-11 1.46305e-09 ----------------------------------------------------------------------------------------------------- 10 Rb 1 3.010482531281433e+00 3.010482531351180e+00 6.97478e-11 1.51210e-10 2 6.769877559431976e+00 6.769877559390443e+00 4.15339e-11 3.27782e-10 3 -1.076939393883050e+01 -1.076939393854358e+01 2.86914e-10 1.17093e-09 ----------------------------------------------------------------------------------------------------- 11 Rb 1 -2.559082268507117e+00 -2.559082268664045e+00 1.56928e-10 2.04646e-10 2 -5.308527577823297e+00 -5.308527578016474e+00 1.93177e-10 2.46350e-10 3 4.592005139683517e+00 4.592005139679282e+00 4.23483e-12 5.97286e-10 ----------------------------------------------------------------------------------------------------- 12 Rb 1 -6.900578507013078e+00 -6.900578506831978e+00 1.81100e-10 1.09588e-09 2 3.809319692806479e+00 3.809319692679950e+00 1.26529e-10 2.91712e-10 3 4.197140672335452e+00 4.197140672356541e+00 2.10889e-11 1.60099e-10 ----------------------------------------------------------------------------------------------------- 13 Rb 1 -2.805629299317934e-01 -2.805629299507325e-01 1.89391e-11 2.21910e-10 2 -1.329691479348875e+00 -1.329691479385228e+00 3.63534e-11 1.35964e-10 3 -5.148601806058773e+00 -5.148601806098178e+00 3.94049e-11 3.54419e-10 ----------------------------------------------------------------------------------------------------- 14 Rb 1 3.197435676464232e+00 3.197435676313599e+00 1.50633e-10 9.00580e-10 2 3.764422157796809e+00 3.764422157767226e+00 2.95834e-11 1.82513e-10 3 -2.402044128076159e+00 -2.402044128037020e+00 3.91385e-11 1.29868e-09 ----------------------------------------------------------------------------------------------------- 15 Rb 1 5.057348135772242e+00 5.057348135832542e+00 6.03002e-11 1.67286e-10 2 5.411727319859390e-01 5.411727321158198e-01 1.29881e-10 9.82450e-10 3 2.859981433521137e-02 2.859981441252013e-02 7.73088e-11 4.00629e-10 ----------------------------------------------------------------------------------------------------- 16 Rb 1 8.697886254913941e-01 8.697886254368601e-01 5.45340e-11 1.55350e-10 2 8.060500842601567e+00 8.060500842566166e+00 3.54010e-11 2.63714e-09 * 3 -5.446606274948695e+00 -5.446606275110875e+00 1.62180e-10 2.40784e-10 ----------------------------------------------------------------------------------------------------- 17 Rb 1 -8.171531158938857e+00 -8.171531158946127e+00 7.27063e-12 7.97259e-10 2 -5.061993032633726e+00 -5.061993032675903e+00 4.21769e-11 4.72679e-10 3 -2.938998134887469e+00 -2.938998134875815e+00 1.16547e-11 1.90008e-10 ----------------------------------------------------------------------------------------------------- 18 Rb 1 4.510020799450483e-01 4.510020799349251e-01 1.01231e-11 4.57440e-10 2 1.725997813465406e+00 1.725997813475766e+00 1.03606e-11 3.97509e-10 3 -4.718946186465273e+00 -4.718946186253041e+00 2.12232e-10 8.56277e-10 ----------------------------------------------------------------------------------------------------- 19 Rb 1 1.330491391902089e+00 1.330491391883227e+00 1.88616e-11 4.61842e-10 2 -7.321275263316086e+00 -7.321275263306217e+00 9.86944e-12 3.96450e-10 3 7.051129789170991e+00 7.051129789273927e+00 1.02935e-10 2.71186e-10 ----------------------------------------------------------------------------------------------------- 20 Rb 1 -5.598582812908149e+00 -5.598582812881150e+00 2.69988e-11 2.33367e-09 * 2 1.202076239615620e-01 1.202076239405399e-01 2.10221e-11 4.53226e-11 3 6.591911974266412e+00 6.591911974356655e+00 9.02434e-11 1.14879e-10 ----------------------------------------------------------------------------------------------------- 21 Rb 1 -4.504407831115699e+00 -4.504407831051136e+00 6.45626e-11 2.24255e-10 2 -8.884902738012096e+00 -8.884902738066241e+00 5.41451e-11 2.78302e-10 3 3.094547325492290e+00 3.094547325654255e+00 1.61965e-10 2.02965e-09 ----------------------------------------------------------------------------------------------------- 22 Rb 1 7.176649428362095e+00 7.176649428374292e+00 1.21974e-11 6.67887e-10 2 4.374968837740866e+00 4.374968837732343e+00 8.52296e-12 1.58740e-09 3 4.042654054380039e+00 4.042654054387391e+00 7.35234e-12 2.69190e-10 ----------------------------------------------------------------------------------------------------- 23 Rb 1 3.752707420425240e+00 3.752707420463937e+00 3.86970e-11 5.40873e-10 2 -4.164286493934067e+00 -4.164286493934058e+00 8.88178e-15 1.11153e-10 3 3.674143342537513e+00 3.674143342458929e+00 7.85847e-11 5.05215e-10 ----------------------------------------------------------------------------------------------------- 24 Rb 1 1.610095019999644e+00 1.610095020049495e+00 4.98519e-11 3.48275e-10 2 2.960128385521256e+00 2.960128385443424e+00 7.78320e-11 3.07814e-10 3 6.019411964483245e+00 6.019411964531997e+00 4.87521e-11 1.94356e-10 ----------------------------------------------------------------------------------------------------- 25 Rb 1 -3.814723238281149e+00 -3.814723238245453e+00 3.56963e-11 9.04787e-11 2 -1.882295432126560e+00 -1.882295432104913e+00 2.16469e-11 3.37404e-10 3 -6.205973603866147e+00 -6.205973603819197e+00 4.69509e-11 4.77694e-10 ----------------------------------------------------------------------------------------------------- 26 Rb 1 -5.685449452541334e+00 -5.685449452627922e+00 8.65876e-11 1.59538e-10 2 7.122319575844125e+00 7.122319575860123e+00 1.59979e-11 9.39678e-10 3 -2.733207262278048e+00 -2.733207262288965e+00 1.09166e-11 2.54441e-10 ----------------------------------------------------------------------------------------------------- 27 Rb 1 -2.516623845202997e+00 -2.516623845201564e+00 1.43308e-12 2.31799e-10 2 -2.680391403444935e+00 -2.680391403483057e+00 3.81215e-11 3.43642e-10 3 7.105832584369235e+00 7.105832584216789e+00 1.52446e-10 2.85871e-10 ----------------------------------------------------------------------------------------------------- 28 Rb 1 -2.887118730558549e+00 -2.887118730751302e+00 1.92753e-10 1.06523e-10 2 5.508264796395001e+00 5.508264796142320e+00 2.52681e-10 3.04725e-10 3 5.485300682007674e+00 5.485300681950230e+00 5.74438e-11 3.81699e-10 ----------------------------------------------------------------------------------------------------- 29 Rb 1 3.725064245532276e+00 3.725064245547928e+00 1.56524e-11 1.56559e-10 2 -4.581348112994247e+00 -4.581348113114955e+00 1.20708e-10 1.69568e-10 3 1.573063545900074e+00 1.573063545841711e+00 5.83635e-11 1.63090e-10 ----------------------------------------------------------------------------------------------------- 30 Rb 1 6.782653749806146e+00 6.782653749745849e+00 6.02967e-11 4.88159e-10 2 4.076459550818008e+00 4.076459550779498e+00 3.85096e-11 2.45159e-10 3 3.821879698873184e+00 3.821879698920546e+00 4.73621e-11 6.01264e-10 ----------------------------------------------------------------------------------------------------- 31 Rb 1 3.016070764502538e+00 3.016070764402297e+00 1.00241e-10 1.31774e-10 2 5.322896656714302e-01 5.322896656953281e-01 2.38979e-11 1.65907e-09 3 2.608241487215528e+00 2.608241487316658e+00 1.01130e-10 2.18352e-10 ----------------------------------------------------------------------------------------------------- 32 Rb 1 5.345349278744584e+00 5.345349278783064e+00 3.84803e-11 4.22151e-11 2 6.239634156985683e+00 6.239634156735571e+00 2.50112e-10 3.53685e-10 3 6.974027715712720e+00 6.974027715872207e+00 1.59488e-10 1.51653e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 15, direction = 3: |F_model - F_numer| error = ----------------------- = 2.70312e-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 = Br Cl Cs F I K Li Na Rb | a0 = 5.830929746759284 | (Configuration in file "config-BrClCsFIKLiNaRb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cs 1 -6.375866129557978e-01 -6.375866129413499e-01 1.44479e-11 4.29017e-11 2 -1.490063159364239e+00 -1.490063159417964e+00 5.37252e-11 1.85514e-10 3 4.618197600180695e-02 4.618197600321473e-02 1.40778e-12 1.82227e-11 ----------------------------------------------------------------------------------------------------- 2 Cs 1 1.934489802845849e+00 1.934489802840545e+00 5.30376e-12 3.77965e-10 * 2 7.833573157912356e-01 7.833573157877382e-01 3.49742e-12 1.42610e-10 3 3.870656683584330e-01 3.870656683709699e-01 1.25369e-11 1.04507e-11 ----------------------------------------------------------------------------------------------------- 3 Cl 1 -1.520630628201994e+00 -1.520630628179279e+00 2.27156e-11 5.85667e-11 2 2.298404867103316e-01 2.298404866993559e-01 1.09757e-11 2.42584e-11 3 1.577216544913387e-01 1.577216544973774e-01 6.03875e-12 3.28459e-11 ----------------------------------------------------------------------------------------------------- 4 K 1 -5.070992245502878e-01 -5.070992245492012e-01 1.08658e-12 7.86283e-11 2 6.396871820168933e-01 6.396871820312559e-01 1.43625e-11 1.90089e-10 3 5.633843587837675e-01 5.633843587836492e-01 1.18239e-13 1.48720e-10 ----------------------------------------------------------------------------------------------------- 5 Cl 1 2.711583471553263e-01 2.711583471547803e-01 5.46008e-13 5.29659e-11 2 -1.716844963992852e-01 -1.716844963984574e-01 8.27755e-13 2.61369e-11 3 -1.355456033079177e+00 -1.355456033073319e+00 5.85798e-12 1.22358e-10 ----------------------------------------------------------------------------------------------------- 6 Rb 1 -3.937642919151494e-01 -3.937642919161796e-01 1.03018e-12 8.99342e-12 2 1.404525260565901e-01 1.404525260560422e-01 5.47867e-13 1.67099e-11 3 7.523332643743729e-01 7.523332643932723e-01 1.88994e-11 2.18074e-11 ----------------------------------------------------------------------------------------------------- 7 Li 1 -7.911891899331880e-02 -7.911891899530536e-02 1.98656e-12 6.13619e-12 2 -1.434237361634401e-01 -1.434237361656914e-01 2.25125e-12 8.47492e-12 3 -2.298852802100655e-01 -2.298852801961563e-01 1.39092e-11 6.02801e-11 ----------------------------------------------------------------------------------------------------- 8 Br 1 6.670247391039955e-01 6.670247391044105e-01 4.15001e-13 6.47882e-11 2 1.269803231319354e+00 1.269803231325058e+00 5.70344e-12 1.09650e-10 3 8.463686524887584e-01 8.463686524816170e-01 7.14140e-12 5.19487e-11 ----------------------------------------------------------------------------------------------------- 9 I 1 6.885182362618217e-01 6.885182362664529e-01 4.63118e-12 5.32108e-10 * 2 -1.361755227665630e+00 -1.361755227672163e+00 6.53255e-12 3.97808e-11 3 -3.645857107743681e-01 -3.645857107744252e-01 5.71210e-14 5.25547e-11 ----------------------------------------------------------------------------------------------------- 10 Na 1 -5.681860284657385e-01 -5.681860284621305e-01 3.60800e-12 4.01557e-11 2 -3.650533367127374e-01 -3.650533367168925e-01 4.15507e-12 2.86355e-11 3 3.432310177933524e-01 3.432310177957440e-01 2.39164e-12 1.70593e-09 * ----------------------------------------------------------------------------------------------------- 11 Li 1 -9.935541008005094e-02 -9.935541007887290e-02 1.17804e-12 1.02390e-11 2 -1.879263552095792e-01 -1.879263552130984e-01 3.51924e-12 2.45971e-11 3 3.890489634842375e-02 3.890489635283142e-02 4.40767e-12 8.25744e-12 ----------------------------------------------------------------------------------------------------- 12 Br 1 8.041792329587309e-01 8.041792329681571e-01 9.42613e-12 2.82910e-11 2 1.049303892801869e+00 1.049303892808264e+00 6.39488e-12 3.02176e-11 3 1.201782111576518e+00 1.201782111561308e+00 1.52107e-11 6.27149e-11 ----------------------------------------------------------------------------------------------------- 13 Na 1 1.720082909244962e-01 1.720082909274139e-01 2.91778e-12 2.80391e-11 2 2.044127654394873e-01 2.044127654390751e-01 4.12198e-13 9.84660e-12 3 2.516642277599510e-01 2.516642277551146e-01 4.83641e-12 6.09657e-12 ----------------------------------------------------------------------------------------------------- 14 I 1 -5.011485139730490e-01 -5.011485139907433e-01 1.76943e-11 1.24122e-10 2 -1.852319803609895e-01 -1.852319803589113e-01 2.07825e-12 2.12795e-11 3 2.871819351554163e-01 2.871819351587926e-01 3.37630e-12 1.65507e-11 ----------------------------------------------------------------------------------------------------- 15 F 1 2.257802659775162e-02 2.257802661241387e-02 1.46622e-11 2.75540e-11 2 -4.772368483002681e-01 -4.772368483062671e-01 5.99903e-12 7.01759e-11 3 -2.136025222754708e-01 -2.136025222766497e-01 1.17897e-12 3.12181e-12 ----------------------------------------------------------------------------------------------------- 16 Na 1 4.147068592432461e-01 4.147068592392873e-01 3.95878e-12 8.88017e-12 2 -2.552694853392605e-01 -2.552694853403191e-01 1.05860e-12 5.45902e-12 3 -1.328116582555941e-01 -1.328116582592463e-01 3.65213e-12 4.07635e-11 ----------------------------------------------------------------------------------------------------- 17 Cl 1 3.526181240390815e-01 3.526181240414926e-01 2.41113e-12 3.29860e-11 2 9.146866473809803e-01 9.146866473820703e-01 1.09002e-12 2.26701e-09 * 3 3.047864757027990e-01 3.047864757025153e-01 2.83717e-13 9.62717e-11 ----------------------------------------------------------------------------------------------------- 18 Cs 1 2.273770414232938e-01 2.273770414191370e-01 4.15684e-12 3.08377e-11 2 9.616305344504603e-01 9.616305344460250e-01 4.43534e-12 6.52567e-12 3 -6.109045388077370e-01 -6.109045387974229e-01 1.03141e-11 1.16973e-10 ----------------------------------------------------------------------------------------------------- 19 Cs 1 -4.649370534119808e-01 -4.649370534283043e-01 1.63236e-11 2.95791e-11 2 -3.178463370423886e-01 -3.178463370277625e-01 1.46260e-11 7.42496e-11 3 7.847479956733063e-01 7.847479956786142e-01 5.30787e-12 8.68604e-11 ----------------------------------------------------------------------------------------------------- 20 Li 1 2.955507340555402e-02 2.955507340452723e-02 1.02678e-12 1.37713e-11 2 1.524348463316301e-01 1.524348463335421e-01 1.91203e-12 7.09147e-12 3 6.934877501512642e-02 6.934877501325749e-02 1.86892e-12 6.51236e-11 ----------------------------------------------------------------------------------------------------- 21 K 1 3.453434148739163e-01 3.453434148571246e-01 1.67918e-11 1.30643e-11 2 -1.305100071716711e-01 -1.305100071735922e-01 1.92105e-12 1.10353e-11 3 -5.631771197836400e-01 -5.631771197760822e-01 7.55784e-12 1.10292e-11 ----------------------------------------------------------------------------------------------------- 22 Rb 1 -1.330970474527043e-01 -1.330970474551433e-01 2.43894e-12 2.60796e-11 2 7.090274509354620e-01 7.090274509197882e-01 1.56738e-11 4.75292e-11 3 5.275687644250705e-01 5.275687644309222e-01 5.85165e-12 8.44307e-11 ----------------------------------------------------------------------------------------------------- 23 I 1 -2.448381397080983e-01 -2.448381397117557e-01 3.65732e-12 6.55753e-12 2 3.150155525574010e-01 3.150155525710205e-01 1.36195e-11 4.29810e-11 3 -6.671356734183569e-01 -6.671356734146363e-01 3.72058e-12 5.39681e-11 ----------------------------------------------------------------------------------------------------- 24 F 1 -5.629839594120500e-01 -5.629839594250157e-01 1.29656e-11 1.05312e-11 2 -4.440944807274810e-01 -4.440944807253698e-01 2.11126e-12 2.19307e-11 3 -4.046343022265646e-01 -4.046343022408729e-01 1.43083e-11 4.33377e-11 ----------------------------------------------------------------------------------------------------- 25 F 1 4.883996608044535e-01 4.883996608077728e-01 3.31929e-12 1.50504e-11 2 -1.007103184705186e+00 -1.007103184716281e+00 1.10949e-11 4.14584e-11 3 -2.417044146027040e-01 -2.417044146002358e-01 2.46814e-12 3.25031e-11 ----------------------------------------------------------------------------------------------------- 26 Rb 1 -1.191752603849461e+00 -1.191752603857718e+00 8.25762e-12 3.41545e-11 2 -5.638860449689846e-01 -5.638860449601439e-01 8.84071e-12 3.31171e-11 3 -3.359516396908520e-02 -3.359516396614335e-02 2.94185e-12 5.42497e-11 ----------------------------------------------------------------------------------------------------- 27 Br 1 3.104957880849605e-01 3.104957880888974e-01 3.93691e-12 1.84566e-10 2 -3.618379858502868e-01 -3.618379858430065e-01 7.28029e-12 6.19785e-11 3 -6.756794915684939e-01 -6.756794916099740e-01 4.14800e-11 6.66942e-11 ----------------------------------------------------------------------------------------------------- 28 I 1 1.718104665382670e-01 1.718104665363183e-01 1.94869e-12 1.04781e-11 2 3.022429956168216e-01 3.022429956094255e-01 7.39608e-12 2.25541e-11 3 -5.786770273663258e-01 -5.786770273703190e-01 3.99325e-12 7.16316e-12 ----------------------------------------------------------------------------------------------------- 29 F 1 -2.936810329625146e-01 -2.936810329657809e-01 3.26628e-12 3.94571e-11 2 1.520123735616123e-01 1.520123735548625e-01 6.74980e-12 3.60002e-11 3 2.953316480283729e-02 2.953316480639506e-02 3.55777e-12 2.91754e-11 ----------------------------------------------------------------------------------------------------- 30 Cl 1 -3.351794436799089e-01 -3.351794436784398e-01 1.46910e-12 2.33201e-11 2 8.039311791727203e-01 8.039311791738191e-01 1.09879e-12 5.37854e-11 3 -4.553164149891776e-01 -4.553164150061756e-01 1.69980e-11 1.07557e-11 ----------------------------------------------------------------------------------------------------- 31 Br 1 -7.029227822025458e-02 -7.029227822146220e-02 1.20762e-12 2.32373e-11 2 -7.171412161705402e-01 -7.171412161595168e-01 1.10234e-11 6.51597e-11 3 2.292334211544945e-01 2.292334211496554e-01 4.83910e-12 9.50109e-12 ----------------------------------------------------------------------------------------------------- 32 K 1 7.033880835716151e-01 7.033880835717414e-01 1.26343e-13 5.44507e-09 * 2 -4.477750979908815e-01 -4.477750979926576e-01 1.77613e-12 2.01774e-11 3 -2.938730085790116e-01 -2.938730085796309e-01 6.19338e-13 1.42959e-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 = 15, direction = 1: |F_model - F_numer| error = ----------------------- = 6.49403e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.96624e-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 4.96624e-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.