Model Extended KIM ID = === Verification check vc-forces-numerical-derivative start (2019-01-27 20:34:05) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000 Supported species : Cd Te Zn 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 = Cd | a0 = 4.45213031769 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 3.886993784923536e-01 3.886993784802834e-01 1.20703e-11 2.25693e-10 2 -9.283790712817978e-01 -9.283790712824475e-01 6.49703e-13 5.96689e-11 3 -6.091236117525979e-01 -6.091236116948009e-01 5.77970e-11 5.35051e-10 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -2.611444458666945e+00 -2.611444458699606e+00 3.26605e-11 7.78363e-10 2 1.832340791664367e+00 1.832340791764843e+00 1.00476e-10 4.08906e-10 3 3.879959319681394e-01 3.879959319685362e-01 3.96849e-13 1.62125e-11 ----------------------------------------------------------------------------------------------------- 3 Cd 1 -2.437521780711432e-01 -2.437521778394149e-01 2.31728e-10 6.70675e-10 2 6.005889765452868e-01 6.005889762540244e-01 2.91262e-10 7.49746e-10 3 -3.700721109847878e-01 -3.700721114440605e-01 4.59273e-10 2.84880e-10 ----------------------------------------------------------------------------------------------------- 4 Cd 1 6.971513507044292e-01 6.971513509839616e-01 2.79532e-10 1.21081e-09 2 8.094068509591138e-01 8.094068509328954e-01 2.62184e-11 1.93077e-09 3 8.673637123101132e-01 8.673637123127186e-01 2.60536e-12 9.17515e-10 ----------------------------------------------------------------------------------------------------- 5 Cd 1 2.005262801559361e+00 2.005262801508864e+00 5.04969e-11 1.47134e-10 2 -2.037698503039974e+00 -2.037698503008655e+00 3.13189e-11 3.44937e-11 3 5.704769018795608e-01 5.704769018026218e-01 7.69390e-11 2.52340e-10 ----------------------------------------------------------------------------------------------------- 6 Cd 1 9.564985508623018e-04 9.564985325137012e-04 1.83486e-11 7.69777e-10 2 2.632415652997010e-01 2.632415651258536e-01 1.73847e-10 3.21642e-10 3 2.956842168122740e-01 2.956842167107210e-01 1.01553e-10 9.70984e-10 ----------------------------------------------------------------------------------------------------- 7 Cd 1 3.907591350367862e-01 3.907591351042050e-01 6.74188e-11 4.50781e-10 2 -1.777004651904652e+00 -1.777004651814831e+00 8.98208e-11 1.76402e-09 3 -2.385189589886637e+00 -2.385189589818115e+00 6.85225e-11 1.06473e-09 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -1.048375759586293e+00 -1.048375759806708e+00 2.20416e-10 2.52364e-09 2 -9.986373386810569e-01 -9.986373387168561e-01 3.57993e-11 3.71956e-10 3 -9.264357470802757e-01 -9.264357472446053e-01 1.64330e-10 1.62365e-09 ----------------------------------------------------------------------------------------------------- 9 Cd 1 2.347196819152495e-01 2.347196818140055e-01 1.01244e-10 3.41850e-10 2 2.185527922285746e-01 2.185527922153992e-01 1.31754e-11 6.36943e-10 3 3.839402248674453e-01 3.839402248367992e-01 3.06461e-11 2.39218e-10 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -1.052599149735123e+00 -1.052599149245385e+00 4.89738e-10 1.51439e-09 2 4.859801505231541e-01 4.859801505175416e-01 5.61257e-12 9.68285e-10 3 -7.558421445498503e-01 -7.558421444813682e-01 6.84821e-11 5.05452e-10 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -6.836185462226415e-01 -6.836185458732452e-01 3.49396e-10 3.20431e-09 2 -8.115589370685355e-01 -8.115589369980842e-01 7.04513e-11 2.16582e-09 3 1.594426001474421e-01 1.594426004160296e-01 2.68587e-10 6.21254e-10 ----------------------------------------------------------------------------------------------------- 12 Cd 1 4.154506736839624e-01 4.154506736489036e-01 3.50588e-11 4.51912e-10 2 3.086934803995114e-01 3.086934804326627e-01 3.31513e-11 1.68778e-10 3 -1.118148228182201e+00 -1.118148228262938e+00 8.07368e-11 7.07199e-09 * ----------------------------------------------------------------------------------------------------- 13 Cd 1 -4.951010376746290e-01 -4.951010377523972e-01 7.77682e-11 5.81057e-09 2 -8.323852083845868e-01 -8.323852085285541e-01 1.43967e-10 1.21722e-09 3 -2.165844532005647e+00 -2.165844532039695e+00 3.40483e-11 6.10426e-08 * ----------------------------------------------------------------------------------------------------- 14 Cd 1 -3.887842630618110e-01 -3.887842630231593e-01 3.86517e-11 4.01167e-10 2 -3.531171487012474e-01 -3.531171482529432e-01 4.48304e-10 7.89067e-10 3 3.428647994331960e-01 3.428647994598658e-01 2.66697e-11 6.06891e-10 ----------------------------------------------------------------------------------------------------- 15 Cd 1 2.101413237529524e+00 2.101413236850692e+00 6.78833e-10 3.53346e-09 2 2.092876356536565e-01 2.092876356165932e-01 3.70633e-11 1.62179e-09 3 6.317782532221216e-01 6.317782533140031e-01 9.18815e-11 9.93908e-10 ----------------------------------------------------------------------------------------------------- 16 Cd 1 9.251687159854382e-01 9.251687156847621e-01 3.00676e-10 1.41435e-09 2 1.383849188893926e+00 1.383849188709308e+00 1.84618e-10 1.48768e-09 3 9.915051695162292e-01 9.915051691916965e-01 3.24533e-10 3.48122e-09 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -1.219699556866908e-01 -1.219699553257044e-01 3.60986e-10 2.52735e-09 2 -6.091696372985432e-01 -6.091696376533268e-01 3.54784e-10 1.85834e-09 3 -1.429570908613208e+00 -1.429570908782689e+00 1.69481e-10 1.71386e-09 ----------------------------------------------------------------------------------------------------- 18 Cd 1 6.925096199046181e-02 6.925096192418691e-02 6.62749e-11 1.58211e-09 2 5.003938141961695e-01 5.003938149260708e-01 7.29901e-10 9.21912e-10 3 -3.006855703173734e-02 -3.006855726252443e-02 2.30787e-10 1.08528e-09 ----------------------------------------------------------------------------------------------------- 19 Cd 1 4.311693761815602e-01 4.311693757298388e-01 4.51721e-10 1.10675e-09 2 -3.931939878819605e-02 -3.931939873427355e-02 5.39225e-11 1.69701e-09 3 5.037279608865943e-01 5.037279608595038e-01 2.70906e-11 2.26927e-09 ----------------------------------------------------------------------------------------------------- 20 Cd 1 3.469544259035225e-01 3.469544262287372e-01 3.25215e-10 1.75850e-09 2 8.121547016396017e-01 8.121547015746575e-01 6.49442e-11 1.83082e-09 3 6.464780061828668e-01 6.464780060245079e-01 1.58359e-10 1.20200e-09 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -6.716723016427939e-01 -6.716723010227710e-01 6.20023e-10 2.74543e-09 2 3.405147216784781e-01 3.405147216967376e-01 1.82594e-11 5.99467e-10 3 8.440440923004019e-01 8.440440928162055e-01 5.15804e-10 8.08441e-10 ----------------------------------------------------------------------------------------------------- 22 Cd 1 4.093578311866529e-01 4.093578320013070e-01 8.14654e-10 2.49953e-09 2 1.619139644489776e+00 1.619139644933128e+00 4.43353e-10 4.11559e-09 3 2.155877215866086e+00 2.155877216173191e+00 3.07105e-10 7.79795e-10 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -6.070491880678317e-01 -6.070491878576380e-01 2.10194e-10 2.44107e-09 2 4.274353012642660e-01 4.274353014148238e-01 1.50558e-10 9.09530e-10 3 -3.051273109507612e-01 -3.051273111530178e-01 2.02257e-10 8.43238e-10 ----------------------------------------------------------------------------------------------------- 24 Cd 1 3.564786935716189e-01 3.564786935579072e-01 1.37117e-11 1.00119e-09 2 -4.505866600300985e-01 -4.505866601431707e-01 1.13072e-10 6.68597e-09 3 -8.729459175093438e-01 -8.729459176205846e-01 1.11241e-10 1.28828e-09 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -9.968677292378415e-01 -9.968677294252279e-01 1.87386e-10 1.40138e-09 2 -1.226789094869362e+00 -1.226789094867844e+00 1.51790e-12 5.21981e-10 3 8.914071934844694e-01 8.914071936172739e-01 1.32805e-10 2.37950e-09 ----------------------------------------------------------------------------------------------------- 26 Cd 1 1.257109692292230e-01 1.257109693227967e-01 9.35738e-11 7.84084e-08 * 2 9.906704828700639e-01 9.906704836453337e-01 7.75270e-10 3.13779e-10 3 -7.329328076000986e-01 -7.329328073121690e-01 2.87930e-10 1.79863e-09 ----------------------------------------------------------------------------------------------------- 27 Cd 1 1.057336365273747e+00 1.057336365186806e+00 8.69409e-11 2.22956e-09 2 -1.841451058210747e+00 -1.841451058519527e+00 3.08780e-10 1.04057e-09 3 6.580890455205691e-01 6.580890456157912e-01 9.52221e-11 4.70545e-09 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -9.469215377479772e-01 -9.469215377759248e-01 2.79476e-11 6.82858e-09 2 8.682724920224358e-01 8.682724919121169e-01 1.10319e-10 1.51597e-09 3 -2.252549604615004e-01 -2.252549603693051e-01 9.21953e-11 1.66454e-09 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -1.023052758436988e+00 -1.023052757563707e+00 8.73282e-10 2.25629e-09 2 3.056671452699529e-01 3.056671454992629e-01 2.29310e-10 2.28176e-09 3 3.377218230129140e-01 3.377218233430893e-01 3.30175e-10 2.89547e-09 ----------------------------------------------------------------------------------------------------- 30 Cd 1 -5.472808828498371e-01 -5.472808829583272e-01 1.08490e-10 3.75523e-09 2 -2.329170649214801e-01 -2.329170654509047e-01 5.29425e-10 1.28939e-09 3 3.988758386602348e-01 3.988758386553367e-01 4.89808e-12 8.68718e-10 ----------------------------------------------------------------------------------------------------- 31 Cd 1 6.641470836130452e-01 6.641470834444840e-01 1.68561e-10 1.89441e-09 2 1.815981607202287e-01 1.815981606264132e-01 9.38155e-11 4.90477e-09 3 7.417098206066012e-01 7.417098205910228e-01 1.55784e-11 5.93786e-09 ----------------------------------------------------------------------------------------------------- 32 Cd 1 8.185025662807459e-01 8.185025662527037e-01 2.80422e-11 1.45660e-09 2 -1.877412313798338e-02 -1.877412292272415e-02 2.15259e-10 9.32075e-10 3 1.175736199313788e-01 1.175736199328855e-01 1.50670e-12 3.92343e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 6, direction = 1: |F_model - F_numer| error = ----------------------- = 1.91831e-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 = Te | a0 = 4.95091533661 | (Configuration in file "config-Te.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 7.608462287620976e-01 7.608462290873406e-01 3.25243e-10 2.08131e-09 2 1.297890549152885e+00 1.297890549145473e+00 7.41229e-12 6.16143e-11 3 1.117860267042299e+00 1.117860266928549e+00 1.13750e-10 5.95543e-10 ----------------------------------------------------------------------------------------------------- 2 Te 1 -6.705479327401068e-01 -6.705479327196986e-01 2.04082e-11 3.01141e-09 2 1.255178730417220e-01 1.255178728136463e-01 2.28076e-10 6.83007e-10 3 5.121404043994189e-01 5.121404041058409e-01 2.93578e-10 4.45894e-09 ----------------------------------------------------------------------------------------------------- 3 Te 1 -4.181861376540394e-01 -4.181861377444455e-01 9.04060e-11 3.57027e-09 2 -2.663366383049690e-01 -2.663366381351696e-01 1.69799e-10 5.27495e-10 3 -2.292011971013506e-01 -2.292011972666456e-01 1.65295e-10 6.44081e-10 ----------------------------------------------------------------------------------------------------- 4 Te 1 2.948388163283634e-01 2.948388159323234e-01 3.96040e-10 4.28228e-10 2 -1.303520391574104e+00 -1.303520391588178e+00 1.40736e-11 1.51065e-10 3 -6.754650281003356e-01 -6.754650288374761e-01 7.37140e-10 2.23583e-09 ----------------------------------------------------------------------------------------------------- 5 Te 1 -1.829931883391587e-01 -1.829931883971113e-01 5.79526e-11 4.26912e-09 2 1.210409328901573e-01 1.210409329017182e-01 1.15609e-11 1.95187e-09 3 -1.262595396262533e-01 -1.262595392887796e-01 3.37474e-10 7.21600e-10 ----------------------------------------------------------------------------------------------------- 6 Te 1 7.818653877964157e-02 7.818653851155050e-02 2.68091e-10 4.52891e-10 2 -5.406781049647427e-01 -5.406781050240898e-01 5.93471e-11 1.04595e-09 3 2.730043665369848e-01 2.730043664010249e-01 1.35960e-10 1.64427e-08 * ----------------------------------------------------------------------------------------------------- 7 Te 1 -2.622808663529554e-01 -2.622808663051231e-01 4.78323e-11 1.09749e-09 2 2.255696314317652e-01 2.255696310532140e-01 3.78551e-10 1.81007e-08 * 3 2.595327444581736e-01 2.595327436738827e-01 7.84291e-10 4.73753e-09 ----------------------------------------------------------------------------------------------------- 8 Te 1 1.855257966885324e-01 1.855257962126451e-01 4.75887e-10 1.97303e-09 2 6.838284105808537e-03 6.838281660495031e-03 2.44531e-09 3.36831e-10 3 -5.181164838328283e-01 -5.181164839586435e-01 1.25815e-10 5.39914e-09 ----------------------------------------------------------------------------------------------------- 9 Te 1 9.054646946155931e-02 9.054646930645104e-02 1.55108e-10 6.32044e-10 2 -4.268645325096924e-01 -4.268645322975447e-01 2.12148e-10 2.52279e-09 3 2.625989234729719e-01 2.625989235694004e-01 9.64285e-11 5.80338e-10 ----------------------------------------------------------------------------------------------------- 10 Te 1 3.817489531352017e-01 3.817489525952753e-01 5.39926e-10 1.24536e-09 2 5.155324248506330e-01 5.155324253052874e-01 4.54654e-10 1.51925e-09 3 -5.542660290869734e-01 -5.542660299011128e-01 8.14139e-10 2.30374e-09 ----------------------------------------------------------------------------------------------------- 11 Te 1 4.641906255616519e-01 4.641906253855567e-01 1.76095e-10 2.01326e-09 2 -8.375000605217775e-01 -8.375000609471245e-01 4.25347e-10 2.77460e-09 3 -9.520134057329255e-01 -9.520134060309950e-01 2.98070e-10 6.90535e-09 ----------------------------------------------------------------------------------------------------- 12 Te 1 -5.890049058613898e-01 -5.890049058451677e-01 1.62220e-11 8.50549e-10 2 -1.776159447014485e-01 -1.776159447799243e-01 7.84758e-11 4.97373e-10 3 -2.399417512230816e-01 -2.399417516118413e-01 3.88760e-10 5.17242e-09 ----------------------------------------------------------------------------------------------------- 13 Te 1 -6.349299559984313e-01 -6.349299559086936e-01 8.97377e-11 5.80470e-09 2 2.059746481132319e-01 2.059746481021074e-01 1.11244e-11 2.55265e-09 3 -8.275630070988018e-01 -8.275630070866750e-01 1.21269e-11 3.95235e-10 ----------------------------------------------------------------------------------------------------- 14 Te 1 -5.881408677972090e-01 -5.881408677128928e-01 8.43162e-11 1.36763e-09 2 -4.450715983222859e-01 -4.450715982963288e-01 2.59571e-11 8.90897e-10 3 6.678817570794865e-01 6.678817561696823e-01 9.09804e-10 1.88515e-09 ----------------------------------------------------------------------------------------------------- 15 Te 1 9.001396552417529e-01 9.001396551176242e-01 1.24129e-10 4.41871e-10 2 1.417474080448728e-01 1.417474079714822e-01 7.33907e-11 7.20952e-09 3 1.870045952125857e-01 1.870045952679577e-01 5.53721e-11 4.46605e-09 ----------------------------------------------------------------------------------------------------- 16 Te 1 6.917144100299305e-01 6.917144096876611e-01 3.42269e-10 1.41899e-09 2 5.744415422578700e-01 5.744415420031835e-01 2.54686e-10 3.97786e-08 * 3 -2.184311616208226e-01 -2.184311612096960e-01 4.11127e-10 1.81601e-08 * ----------------------------------------------------------------------------------------------------- 17 Te 1 8.735251385645502e-01 8.735251374853047e-01 1.07925e-09 4.02500e-09 2 1.077800801473814e+00 1.077800802053448e+00 5.79633e-10 7.65928e-10 3 5.050581127703917e-01 5.050581129071849e-01 1.36793e-10 1.55175e-09 ----------------------------------------------------------------------------------------------------- 18 Te 1 -1.146385115933527e+00 -1.146385117163080e+00 1.22955e-09 3.73972e-09 2 -1.339474773456405e+00 -1.339474773740852e+00 2.84448e-10 3.24785e-09 3 5.511503338424985e-01 5.511503337028560e-01 1.39642e-10 1.21891e-09 ----------------------------------------------------------------------------------------------------- 19 Te 1 -8.807528284039885e-01 -8.807528290879328e-01 6.83944e-10 1.62798e-09 2 1.130667722361640e+00 1.130667722378471e+00 1.68310e-11 1.58901e-09 3 -9.397278916292036e-01 -9.397278912521537e-01 3.77050e-10 2.24603e-09 ----------------------------------------------------------------------------------------------------- 20 Te 1 1.066544054592376e+00 1.066544054843495e+00 2.51119e-10 9.55046e-10 2 -1.001086822589945e+00 -1.001086822835805e+00 2.45861e-10 2.54894e-09 3 -8.795418819587111e-01 -8.795418819204022e-01 3.83089e-11 1.20880e-09 ----------------------------------------------------------------------------------------------------- 21 Te 1 3.793260464727048e-01 3.793260465620511e-01 8.93463e-11 5.29935e-09 2 6.416419650362802e-02 6.416419650945486e-02 5.82684e-12 5.69904e-09 3 2.246541831634604e-01 2.246541824484788e-01 7.14982e-10 2.82877e-09 ----------------------------------------------------------------------------------------------------- 22 Te 1 -2.275940361734857e-01 -2.275940360306056e-01 1.42880e-10 1.72816e-09 2 -2.254290494700012e-01 -2.254290490846141e-01 3.85387e-10 3.14210e-09 3 4.315636413482507e-01 4.315636424406835e-01 1.09243e-09 1.04343e-09 ----------------------------------------------------------------------------------------------------- 23 Te 1 -1.271995778648373e+00 -1.271995777996714e+00 6.51659e-10 3.19928e-10 2 1.242209639255871e+00 1.242209639145802e+00 1.10068e-10 3.90277e-09 3 -5.477995489273815e-01 -5.477995487604997e-01 1.66882e-10 3.56448e-09 ----------------------------------------------------------------------------------------------------- 24 Te 1 1.479243114008579e+00 1.479243113695432e+00 3.13148e-10 2.37191e-09 2 -1.010801359865791e+00 -1.010801360131574e+00 2.65782e-10 1.00997e-08 3 2.237045102444057e-01 2.237045096246321e-01 6.19774e-10 1.73240e-09 ----------------------------------------------------------------------------------------------------- 25 Te 1 -1.152168530735523e+00 -1.152168531342421e+00 6.06899e-10 4.92470e-10 2 3.487116478767372e-01 3.487116473071915e-01 5.69546e-10 3.49359e-09 3 9.252957726184561e-01 9.252957724951328e-01 1.23323e-10 3.59206e-07 * ----------------------------------------------------------------------------------------------------- 26 Te 1 -1.835793869875847e-01 -1.835793881011408e-01 1.11356e-09 4.90893e-09 2 1.793266928998618e+00 1.793266929146817e+00 1.48199e-10 1.08386e-09 3 8.209368997114803e-01 8.209368998411825e-01 1.29702e-10 2.32830e-09 ----------------------------------------------------------------------------------------------------- 27 Te 1 -5.024972135247326e-01 -5.024972132907578e-01 2.33975e-10 1.07919e-08 2 2.938427452660556e-01 2.938427448601649e-01 4.05891e-10 7.35696e-09 3 1.158530715371816e+00 1.158530715571455e+00 1.99638e-10 2.41181e-09 ----------------------------------------------------------------------------------------------------- 28 Te 1 6.435186437711938e-01 6.435186440711552e-01 2.99961e-10 5.08649e-09 2 -9.881927254847482e-01 -9.881927254906999e-01 5.95168e-12 7.83935e-09 3 -9.042153820670182e-01 -9.042153818326574e-01 2.34361e-10 6.61977e-10 ----------------------------------------------------------------------------------------------------- 29 Te 1 1.763239809129449e+00 1.763239809321113e+00 1.91664e-10 5.25815e-10 2 3.836856881632471e-01 3.836856865382454e-01 1.62500e-09 1.27608e-09 3 3.295451601311629e-01 3.295451598172108e-01 3.13952e-10 4.54274e-09 ----------------------------------------------------------------------------------------------------- 30 Te 1 -1.179120217408030e+00 -1.179120218136286e+00 7.28256e-10 1.24726e-09 2 -6.971388766910860e-01 -6.971388766368211e-01 5.42649e-11 3.09727e-09 3 9.345647318948095e-01 9.345647321985017e-01 3.03692e-10 2.97716e-09 ----------------------------------------------------------------------------------------------------- 31 Te 1 -1.069206100315422e+00 -1.069206100837146e+00 5.21724e-10 1.00729e-08 2 4.666065569499169e-01 4.666065562769159e-01 6.73001e-10 1.05482e-09 3 -1.174234946917453e+00 -1.174234947711177e+00 7.93724e-10 2.07675e-09 ----------------------------------------------------------------------------------------------------- 32 Te 1 9.062487623463757e-01 9.062487619672364e-01 3.79139e-10 1.79541e-09 2 -7.557983422814760e-01 -7.557983425226251e-01 2.41149e-10 1.75721e-09 3 -5.982498643755130e-01 -5.982498637406579e-01 6.34855e-10 2.16482e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 8, direction = 2: |F_model - F_numer| error = ----------------------- = 3.57592e-07 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 = Zn | a0 = 4.03512477875 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 4.812554179051746e-01 4.812554179357517e-01 3.05772e-11 2.97552e-10 2 3.340365101272530e-01 3.340365102215521e-01 9.42991e-11 1.65782e-10 3 2.839717504215734e-01 2.839717504708763e-01 4.93029e-11 5.12579e-10 ----------------------------------------------------------------------------------------------------- 2 Zn 1 -4.334119460534994e-01 -4.334119459594013e-01 9.40981e-11 1.22050e-09 2 -2.398470157991905e-01 -2.398470159203358e-01 1.21145e-10 9.85476e-10 3 3.204603102015268e-01 3.204603100252100e-01 1.76317e-10 1.66508e-09 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -2.390635391298288e-01 -2.390635386648057e-01 4.65023e-10 1.23766e-09 2 -6.079304688313300e-01 -6.079304686218528e-01 2.09477e-10 7.47756e-09 3 -1.488786240967810e-01 -1.488786237286699e-01 3.68111e-10 3.52811e-09 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -3.102683532378394e-01 -3.102683532268873e-01 1.09521e-11 1.58414e-09 2 1.139406221441847e+00 1.139406221513056e+00 7.12090e-11 9.24542e-10 3 -6.842876016372798e-01 -6.842876018218981e-01 1.84618e-10 3.28990e-09 ----------------------------------------------------------------------------------------------------- 5 Zn 1 1.614805796734305e-01 1.614805797272679e-01 5.38374e-11 2.03405e-10 2 -7.725921729945331e-01 -7.725921730070432e-01 1.25101e-11 5.71985e-09 3 -5.767888589069999e-01 -5.767888588985723e-01 8.42759e-12 3.14198e-10 ----------------------------------------------------------------------------------------------------- 6 Zn 1 9.031405082654318e-01 9.031405082558938e-01 9.53804e-12 1.58487e-09 2 -1.496231219552478e-01 -1.496231220925645e-01 1.37317e-10 6.70490e-10 3 -5.783179761757474e-01 -5.783179763919380e-01 2.16191e-10 3.60390e-10 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -5.901475779758295e-01 -5.901475779973339e-01 2.15044e-11 1.27487e-09 2 -1.153620823340342e-01 -1.153620822909559e-01 4.30784e-11 1.09779e-09 3 -3.370530318668035e-01 -3.370530320689114e-01 2.02108e-10 9.54521e-10 ----------------------------------------------------------------------------------------------------- 8 Zn 1 -3.823230222366149e-01 -3.823230225460257e-01 3.09411e-10 2.70698e-07 * 2 7.447081669644426e-01 7.447081670466329e-01 8.21903e-11 3.05306e-10 3 1.866730075597804e+00 1.866730075274672e+00 3.23132e-10 2.11061e-09 ----------------------------------------------------------------------------------------------------- 9 Zn 1 -1.951847941133778e-01 -1.951847941121793e-01 1.19849e-12 1.74451e-09 2 -1.318101584260770e-01 -1.318101584852754e-01 5.91984e-11 4.09109e-09 3 5.354900046907511e-01 5.354900049322446e-01 2.41493e-10 7.64264e-10 ----------------------------------------------------------------------------------------------------- 10 Zn 1 2.955135572301005e-01 2.955135567778431e-01 4.52257e-10 2.92763e-10 2 6.640872984518041e-01 6.640872985330508e-01 8.12467e-11 2.18895e-10 3 -3.854348311903851e-01 -3.854348310590228e-01 1.31362e-10 3.81548e-08 * ----------------------------------------------------------------------------------------------------- 11 Zn 1 -1.378847062264503e+00 -1.378847062420666e+00 1.56162e-10 1.52812e-09 2 -1.862606180478449e+00 -1.862606180863135e+00 3.84686e-10 1.38258e-09 3 -1.050715920357046e+00 -1.050715920955163e+00 5.98117e-10 1.39906e-09 ----------------------------------------------------------------------------------------------------- 12 Zn 1 -6.850869534331195e-01 -6.850869534032156e-01 2.99040e-11 1.17491e-09 2 -4.875449498754909e-01 -4.875449494203323e-01 4.55159e-10 1.75860e-09 3 -1.167096395478288e+00 -1.167096394717569e+00 7.60719e-10 1.47984e-09 ----------------------------------------------------------------------------------------------------- 13 Zn 1 -2.184458618859565e-01 -2.184458621427212e-01 2.56765e-10 1.68544e-10 2 1.487759234586983e-01 1.487759234065359e-01 5.21624e-11 4.88969e-10 3 -3.345991876598858e-01 -3.345991875725615e-01 8.73243e-11 8.09906e-10 ----------------------------------------------------------------------------------------------------- 14 Zn 1 -3.227315316584066e-01 -3.227315315961873e-01 6.22193e-11 5.20492e-10 2 -3.497729231822204e-01 -3.497729230557314e-01 1.26489e-10 3.65060e-08 * 3 4.050219901450018e-01 4.050219901402303e-01 4.77152e-12 9.96287e-10 ----------------------------------------------------------------------------------------------------- 15 Zn 1 1.651388568910119e-01 1.651388569311121e-01 4.01002e-11 4.33468e-10 2 6.356503756337837e-01 6.356503752714791e-01 3.62305e-10 2.24661e-10 3 -3.868069207825077e-01 -3.868069206792880e-01 1.03220e-10 3.32417e-09 ----------------------------------------------------------------------------------------------------- 16 Zn 1 4.106937452659305e-02 4.106937432639532e-02 2.00198e-10 2.98392e-10 2 1.554831482114053e+00 1.554831482322296e+00 2.08243e-10 6.01859e-10 3 -1.486983878247917e+00 -1.486983878152837e+00 9.50799e-11 1.49286e-09 ----------------------------------------------------------------------------------------------------- 17 Zn 1 2.522151991503532e-01 2.522151992756803e-01 1.25327e-10 2.51947e-09 2 9.597068124527471e-02 9.597068127054711e-02 2.52724e-11 1.23643e-08 * 3 4.557951891061985e-01 4.557951891415699e-01 3.53714e-11 8.95208e-10 ----------------------------------------------------------------------------------------------------- 18 Zn 1 -7.006789457344770e-01 -7.006789452065145e-01 5.27962e-10 1.95308e-09 2 7.829204892302615e-01 7.829204889300440e-01 3.00218e-10 1.15841e-08 * 3 -9.137275274216176e-02 -9.137275354977395e-02 8.07612e-10 4.41836e-09 ----------------------------------------------------------------------------------------------------- 19 Zn 1 2.680136674954731e-01 2.680136676204376e-01 1.24965e-10 4.41241e-10 2 -3.804193523304445e-01 -3.804193523518569e-01 2.14124e-11 7.09461e-09 3 2.768490955228258e-01 2.768490955017467e-01 2.10791e-11 1.02804e-09 ----------------------------------------------------------------------------------------------------- 20 Zn 1 -3.697297874514974e-01 -3.697297875506449e-01 9.91475e-11 3.26010e-09 2 -1.124731459795555e-02 -1.124731469949999e-02 1.01544e-10 6.36474e-10 3 -4.939236158807301e-01 -4.939236158464024e-01 3.43278e-11 1.17526e-09 ----------------------------------------------------------------------------------------------------- 21 Zn 1 1.079149353957742e+00 1.079149353609071e+00 3.48671e-10 5.32968e-09 2 -1.251151452098125e-01 -1.251151451288568e-01 8.09557e-11 1.09515e-08 * 3 -2.411737657455569e-02 -2.411737640904933e-02 1.65506e-10 1.70438e-09 ----------------------------------------------------------------------------------------------------- 22 Zn 1 -5.141758968174313e-01 -5.141758970024034e-01 1.84972e-10 2.22697e-09 2 -2.583808515986911e-01 -2.583808516283636e-01 2.96725e-11 1.35797e-09 3 9.981778794205353e-01 9.981778799515864e-01 5.31051e-10 8.07710e-10 ----------------------------------------------------------------------------------------------------- 23 Zn 1 -3.299162668251457e-01 -3.299162667670518e-01 5.80939e-11 1.66879e-09 2 4.131353789587990e-01 4.131353789645306e-01 5.73158e-12 1.22793e-09 3 -3.491818960082280e-01 -3.491818961761265e-01 1.67898e-10 9.27925e-10 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -3.377139431070152e-01 -3.377139430771209e-01 2.98943e-11 9.15547e-10 2 -1.120156949220285e+00 -1.120156949133735e+00 8.65499e-11 1.93498e-09 3 -4.908078619627806e-01 -4.908078618793736e-01 8.34071e-11 2.75040e-09 ----------------------------------------------------------------------------------------------------- 25 Zn 1 2.140303759803422e-01 2.140303758517673e-01 1.28575e-10 6.47858e-10 2 -4.042377598957202e-01 -4.042377598810649e-01 1.46553e-11 6.49280e-10 3 -1.176901799940038e-02 -1.176901769496623e-02 3.04434e-10 2.38843e-10 ----------------------------------------------------------------------------------------------------- 26 Zn 1 1.281204768804384e+00 1.281204768337009e+00 4.67375e-10 7.77161e-10 2 9.423518623719389e-01 9.423518623727233e-01 7.84373e-13 2.53521e-09 3 2.020783363790147e+00 2.020783364051002e+00 2.60856e-10 2.79359e-09 ----------------------------------------------------------------------------------------------------- 27 Zn 1 -1.258716394112031e-01 -1.258716386452128e-01 7.65990e-10 1.45920e-09 2 7.544703335078395e-01 7.544703337747816e-01 2.66942e-10 4.58417e-09 3 -6.249499239788009e-01 -6.249499238769006e-01 1.01900e-10 4.65821e-10 ----------------------------------------------------------------------------------------------------- 28 Zn 1 2.540057594390345e-01 2.540057589572787e-01 4.81756e-10 3.04620e-09 2 -3.673400938111319e-01 -3.673400935649776e-01 2.46154e-10 1.61190e-09 3 -2.127505979883163e-01 -2.127505981115380e-01 1.23222e-10 2.39717e-09 ----------------------------------------------------------------------------------------------------- 29 Zn 1 9.469337654661054e-01 9.469337640824530e-01 1.38365e-09 5.73942e-09 2 -1.535397361737523e+00 -1.535397361749847e+00 1.23241e-11 3.11569e-09 3 2.265398657421696e+00 2.265398657484473e+00 6.27765e-11 7.50575e-10 ----------------------------------------------------------------------------------------------------- 30 Zn 1 3.846347926648563e-01 3.846347925159716e-01 1.48885e-10 2.07541e-09 2 2.116981780611186e-01 2.116981777785138e-01 2.82605e-10 2.46872e-09 3 9.362332031912648e-01 9.362332034059325e-01 2.14668e-10 4.60679e-09 ----------------------------------------------------------------------------------------------------- 31 Zn 1 2.378518325638662e-01 2.378518323666996e-01 1.97167e-10 1.53838e-09 2 9.148739558459293e-01 9.148739557797811e-01 6.61482e-11 1.95228e-09 3 -5.897230681487746e-01 -5.897230683314794e-01 1.82705e-10 3.14280e-09 ----------------------------------------------------------------------------------------------------- 32 Zn 1 1.679593113218547e-01 1.679593112605386e-01 6.13161e-11 6.13925e-10 2 -4.175329551348926e-01 -4.175329551621952e-01 2.73027e-11 7.25098e-10 3 -3.393521818259345e-01 -3.393521818555034e-01 2.95689e-11 4.31579e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 25, direction = 3: |F_model - F_numer| error = ----------------------- = 2.58674e-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. MIXED STRUCTURE -- Species = Cd Te Zn | a0 = 4.30266164193 | (Configuration in file "config-CdTeZn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 4.996210130669838e-01 4.996210130223898e-01 4.45941e-11 9.30006e-10 2 5.546536827579854e-01 5.546536827913351e-01 3.33497e-11 7.76125e-10 3 6.621527076026106e-01 6.621527074813108e-01 1.21300e-10 8.61159e-10 ----------------------------------------------------------------------------------------------------- 2 Te 1 -3.065118141803143e+00 -3.065118142236051e+00 4.32908e-10 4.56404e-09 2 -7.793120924315583e-01 -7.793120926794540e-01 2.47896e-10 1.55397e-09 3 -1.679449081920602e+00 -1.679449082027239e+00 1.06637e-10 2.72734e-08 * ----------------------------------------------------------------------------------------------------- 3 Cd 1 -2.511863934719493e-01 -2.511863933139077e-01 1.58042e-10 1.15121e-09 2 -9.913612497307815e-01 -9.913612495652240e-01 1.65558e-10 1.14212e-09 3 5.392565046519622e-01 5.392565047754988e-01 1.23537e-10 2.09004e-09 ----------------------------------------------------------------------------------------------------- 4 Zn 1 -1.364902161853228e-03 -1.364901949636442e-03 2.12217e-10 9.25783e-09 2 -3.245174704704448e-01 -3.245174705086831e-01 3.82383e-11 7.76177e-10 3 -9.355339390977063e-01 -9.355339383082261e-01 7.89480e-10 2.03575e-09 ----------------------------------------------------------------------------------------------------- 5 Cd 1 1.804224329947385e-01 1.804224328142317e-01 1.80507e-10 1.18187e-09 2 -4.397240491026663e-01 -4.397240490488476e-01 5.38187e-11 1.02390e-09 3 4.371620940327307e-02 4.371620937998541e-02 2.32877e-11 2.70435e-09 ----------------------------------------------------------------------------------------------------- 6 Te 1 2.135292027822045e+00 2.135292028016065e+00 1.94020e-10 4.14994e-10 2 -1.721811399084173e+00 -1.721811399063081e+00 2.10920e-11 6.92640e-10 3 -1.881433817287289e-01 -1.881433815862790e-01 1.42450e-10 3.21086e-10 ----------------------------------------------------------------------------------------------------- 7 Te 1 -5.431066770440516e-01 -5.431066769367547e-01 1.07297e-10 3.35869e-10 2 5.475569063002990e-01 5.475569064488595e-01 1.48560e-10 1.78216e-09 3 3.742815048636748e-01 3.742815045815820e-01 2.82093e-10 1.55892e-09 ----------------------------------------------------------------------------------------------------- 8 Zn 1 6.116318639407399e-01 6.116318640928002e-01 1.52060e-10 3.11005e-10 2 -5.403397878302777e-01 -5.403397874268591e-01 4.03419e-10 8.07294e-09 3 1.090166009630997e+00 1.090166009856604e+00 2.25607e-10 4.71827e-09 ----------------------------------------------------------------------------------------------------- 9 Te 1 4.105571615388373e-01 4.105571615500480e-01 1.12107e-11 1.70006e-09 2 -8.012480734301006e-01 -8.012480734214441e-01 8.65652e-12 7.98449e-08 * 3 1.841435418417975e-01 1.841435417838803e-01 5.79173e-11 9.37718e-10 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -7.264942297557360e-01 -7.264942296178543e-01 1.37882e-10 8.45722e-10 2 3.050255574452999e-01 3.050255575828065e-01 1.37507e-10 4.31045e-09 3 -2.827623390161001e-01 -2.827623390160870e-01 1.31006e-14 1.15562e-09 ----------------------------------------------------------------------------------------------------- 11 Zn 1 -9.040159600220038e-01 -9.040159599473258e-01 7.46780e-11 7.65681e-10 2 5.362794994648325e-02 5.362795046398574e-02 5.17502e-10 4.52521e-09 3 8.267649452678474e-01 8.267649452769378e-01 9.09040e-12 2.59481e-09 ----------------------------------------------------------------------------------------------------- 12 Zn 1 6.586098529901501e-01 6.586098525776743e-01 4.12476e-10 6.71411e-09 2 7.561635464305209e-01 7.561635464252344e-01 5.28644e-12 1.03585e-04 * 3 1.089885649531295e+00 1.089885648863726e+00 6.67569e-10 4.47042e-09 ----------------------------------------------------------------------------------------------------- 13 Te 1 -9.493792952722797e-01 -9.493792954137305e-01 1.41451e-10 1.35940e-09 2 1.155923439879319e+00 1.155923440410824e+00 5.31505e-10 4.25626e-09 3 -3.465235837129347e+00 -3.465235836799923e+00 3.29424e-10 7.69302e-10 ----------------------------------------------------------------------------------------------------- 14 Zn 1 6.377233177309040e-01 6.377233177630750e-01 3.21710e-11 9.86213e-10 2 4.776339856342645e-01 4.776339853404256e-01 2.93839e-10 6.97268e-10 3 -5.778511547258018e-01 -5.778511546602793e-01 6.55226e-11 4.29358e-10 ----------------------------------------------------------------------------------------------------- 15 Cd 1 2.673187101015545e+00 2.673187100982307e+00 3.32383e-11 6.29593e-09 2 -1.364842547960280e+00 -1.364842547732407e+00 2.27873e-10 6.24850e-09 3 1.638094973294289e+00 1.638094975529004e+00 2.23472e-09 1.84162e-08 * ----------------------------------------------------------------------------------------------------- 16 Te 1 -6.582106617731568e-01 -6.582106618060626e-01 3.29058e-11 7.35264e-09 2 2.727623338830042e+00 2.727623338782286e+00 4.77560e-11 2.88702e-09 3 1.970393758203238e+00 1.970393759048823e+00 8.45584e-10 1.64558e-08 * ----------------------------------------------------------------------------------------------------- 17 Zn 1 5.092191581861960e-01 5.092191581677717e-01 1.84243e-11 6.15497e-10 2 1.991587342272033e-01 1.991587343466404e-01 1.19437e-10 3.49310e-10 3 2.013810023325421e-01 2.013810023842304e-01 5.16884e-11 1.00188e-09 ----------------------------------------------------------------------------------------------------- 18 Te 1 7.179203290667568e-01 7.179203297357657e-01 6.69009e-10 7.85220e-10 2 2.007138623745307e-01 2.007138628218674e-01 4.47337e-10 2.19157e-09 3 -1.086270893471181e+00 -1.086270893540000e+00 6.88192e-11 1.91990e-09 ----------------------------------------------------------------------------------------------------- 19 Te 1 1.058278896925755e+00 1.058278896999425e+00 7.36693e-11 1.17498e-10 2 -1.139515192294043e+00 -1.139515192434861e+00 1.40818e-10 3.39282e-08 * 3 -4.000411494667946e-01 -4.000411494757241e-01 8.92947e-12 5.16594e-10 ----------------------------------------------------------------------------------------------------- 20 Cd 1 -2.081206487526936e+00 -2.081206487399070e+00 1.27866e-10 2.40514e-09 2 1.168073753684478e+00 1.168073753670861e+00 1.36178e-11 4.65385e-09 3 6.780867958083019e-01 6.780867961546860e-01 3.46384e-10 2.71522e-09 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -4.683787327941698e-01 -4.683787331438906e-01 3.49721e-10 1.66400e-09 2 5.412999498353439e-02 5.412999559636947e-02 6.12835e-10 1.12559e-08 3 -1.022579789871520e+00 -1.022579789731315e+00 1.40205e-10 8.01577e-10 ----------------------------------------------------------------------------------------------------- 22 Zn 1 6.682232055123324e-01 6.682232055525642e-01 4.02318e-11 2.21245e-09 2 -9.805901076927273e-01 -9.805901080774934e-01 3.84766e-10 5.51220e-09 3 -9.589860600615178e-02 -9.589860611187423e-02 1.05722e-10 2.51137e-09 ----------------------------------------------------------------------------------------------------- 23 Cd 1 5.778706131728243e-01 5.778706131783560e-01 5.53169e-12 2.25867e-09 2 1.721434150790543e-01 1.721434149173082e-01 1.61746e-10 2.25651e-09 3 4.772577711366689e-01 4.772577709439613e-01 1.92708e-10 3.89635e-10 ----------------------------------------------------------------------------------------------------- 24 Cd 1 2.133321606990699e-01 2.133321599722342e-01 7.26836e-10 1.05402e-09 2 3.621097507600952e-01 3.621097505284042e-01 2.31691e-10 8.50108e-10 3 1.866334740877114e-01 1.866334743354283e-01 2.47717e-10 2.33770e-09 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -1.774394566602741e-01 -1.774394568139001e-01 1.53626e-10 7.73687e-10 2 6.436015563649754e-01 6.436015564216553e-01 5.66799e-11 8.68687e-10 3 9.532615303116138e-01 9.532615302991162e-01 1.24976e-11 1.51282e-09 ----------------------------------------------------------------------------------------------------- 26 Te 1 -3.396250514000931e-01 -3.396250515849675e-01 1.84874e-10 6.79001e-09 2 -5.506518896263619e-01 -5.506518901598516e-01 5.33490e-10 5.58312e-09 3 4.829619142618263e-01 4.829619146772798e-01 4.15454e-10 4.15732e-09 ----------------------------------------------------------------------------------------------------- 27 Zn 1 3.422042645581779e-01 3.422042642114797e-01 3.46698e-10 2.21580e-09 2 2.608750067276084e-01 2.608750071544098e-01 4.26801e-10 4.61247e-09 3 -2.988650812884474e-01 -2.988650816182795e-01 3.29832e-10 2.29372e-09 ----------------------------------------------------------------------------------------------------- 28 Cd 1 3.684883492411953e-01 3.684883492401794e-01 1.01591e-12 9.21637e-10 2 -4.282023416642122e-01 -4.282023423139468e-01 6.49735e-10 5.99774e-10 3 -5.513184124383427e-01 -5.513184126109631e-01 1.72620e-10 1.49029e-09 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -1.742260544031536e+00 -1.742260541946169e+00 2.08537e-09 2.57624e-09 2 3.165930835123761e-01 3.165930828245507e-01 6.87825e-10 1.06374e-09 3 -1.186299225241891e+00 -1.186299226979549e+00 1.73766e-09 5.42274e-09 ----------------------------------------------------------------------------------------------------- 30 Zn 1 -2.744221041937063e-01 -2.744221032801808e-01 9.13526e-10 2.19978e-09 2 1.357386275657042e-01 1.357386271887886e-01 3.76916e-10 5.62867e-09 3 2.076011929155522e-01 2.076011927740896e-01 1.41463e-10 2.80353e-09 ----------------------------------------------------------------------------------------------------- 31 Te 1 9.094948568685428e-01 9.094948573332147e-01 4.64672e-10 5.18653e-09 2 -3.468799215186802e-01 -3.468799214940524e-01 2.46278e-11 1.09827e-09 3 8.841755814808836e-01 8.841755839431540e-01 2.46227e-09 6.36868e-08 * ----------------------------------------------------------------------------------------------------- 32 Zn 1 -9.898679674199125e-01 -9.898679678308485e-01 4.10936e-10 5.25269e-09 2 3.176499303325233e-01 3.176499309044087e-01 5.71885e-10 4.35481e-09 3 -7.199661752234739e-01 -7.199661752541456e-01 3.06717e-11 2.81634e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 4, direction = 1: |F_model - F_numer| error = ----------------------- = 1.55481e-07 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.57592e-07 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 3.57592e-07 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. === Verification check vc-forces-numerical-derivative end (2019-01-27 21:17:54) ===