!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_2012_CdZnTe__SM_409035133405_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 3.886993784923534e-01 3.886993784802834e-01 1.20701e-11 2.25693e-10 2 -9.283790712817978e-01 -9.283790712533163e-01 2.84814e-11 8.43576e-11 3 -6.091236117525979e-01 -6.091236117565096e-01 3.91176e-12 3.97070e-10 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -2.611444458666944e+00 -2.611444458654935e+00 1.20095e-11 6.20954e-10 2 1.832340791664369e+00 1.832340791798968e+00 1.34600e-10 2.64328e-10 3 3.879959319681396e-01 3.879959319687502e-01 6.10567e-13 1.76781e-11 ----------------------------------------------------------------------------------------------------- 3 Cd 1 -2.437521780711432e-01 -2.437521779163803e-01 1.54763e-10 5.94507e-10 2 6.005889765452868e-01 6.005889765435949e-01 1.69187e-12 1.56922e-09 3 -3.700721109847877e-01 -3.700721114075232e-01 4.22736e-10 3.73101e-10 ----------------------------------------------------------------------------------------------------- 4 Cd 1 6.971513507044292e-01 6.971513504127456e-01 2.91684e-10 1.82553e-09 2 8.094068509591138e-01 8.094068509115118e-01 4.76020e-11 2.10866e-09 3 8.673637123101132e-01 8.673637123127186e-01 2.60536e-12 9.17515e-10 ----------------------------------------------------------------------------------------------------- 5 Cd 1 2.005262801559361e+00 2.005262801476007e+00 8.33542e-11 1.70857e-10 2 -2.037698503039974e+00 -2.037698503190070e+00 1.50096e-10 3.03225e-10 3 5.704769018795608e-01 5.704769017979749e-01 8.15858e-11 3.33210e-10 ----------------------------------------------------------------------------------------------------- 6 Cd 1 9.564985508622413e-04 9.564985025817209e-04 4.82805e-11 1.27668e-09 2 2.632415652997009e-01 2.632415652135867e-01 8.61142e-11 4.07005e-10 3 2.956842168122736e-01 2.956842166070162e-01 2.05257e-10 1.16244e-09 ----------------------------------------------------------------------------------------------------- 7 Cd 1 3.907591350367863e-01 3.907591350443627e-01 7.57638e-12 2.05631e-10 2 -1.777004651904652e+00 -1.777004651838614e+00 6.60376e-11 1.97282e-09 3 -2.385189589886638e+00 -2.385189589810598e+00 7.60401e-11 9.88845e-10 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -1.048375759586294e+00 -1.048375759834532e+00 2.48238e-10 2.77855e-09 2 -9.986373386810566e-01 -9.986373386153967e-01 6.56599e-11 6.18467e-09 3 -9.264357470802755e-01 -9.264357471590560e-01 7.87804e-11 1.37137e-09 ----------------------------------------------------------------------------------------------------- 9 Cd 1 2.347196819152495e-01 2.347196819146734e-01 5.76178e-13 1.76190e-09 2 2.185527922285747e-01 2.185527922131171e-01 1.54577e-11 7.13267e-10 3 3.839402248674457e-01 3.839402251067494e-01 2.39304e-10 7.29470e-10 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -1.052599149735123e+00 -1.052599149398994e+00 3.36129e-10 1.86060e-09 2 4.859801505231541e-01 4.859801505230936e-01 6.05627e-14 9.00641e-10 3 -7.558421445498507e-01 -7.558421444813682e-01 6.84824e-11 5.05452e-10 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -6.836185462226416e-01 -6.836185459377412e-01 2.84900e-10 3.17981e-09 2 -8.115589370685355e-01 -8.115589370169228e-01 5.16127e-11 3.91413e-10 3 1.594426001474421e-01 1.594426004556999e-01 3.08258e-10 6.25054e-10 ----------------------------------------------------------------------------------------------------- 12 Cd 1 4.154506736839625e-01 4.154506734451262e-01 2.38836e-10 2.37033e-10 2 3.086934803995114e-01 3.086934804325897e-01 3.30783e-11 1.59452e-10 3 -1.118148228182201e+00 -1.118148228341818e+00 1.59617e-10 5.07988e-09 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -4.951010376746290e-01 -4.951010377378284e-01 6.31994e-11 5.68449e-09 2 -8.323852083845864e-01 -8.323852082820373e-01 1.02549e-10 2.76569e-09 3 -2.165844532005647e+00 -2.165844532029825e+00 2.41775e-11 6.10517e-08 * ----------------------------------------------------------------------------------------------------- 14 Cd 1 -3.887842630618110e-01 -3.887842630244365e-01 3.73745e-11 4.01134e-10 2 -3.531171487012474e-01 -3.531171487879344e-01 8.66870e-11 1.01327e-09 3 3.428647994331960e-01 3.428647994598658e-01 2.66697e-11 6.06891e-10 ----------------------------------------------------------------------------------------------------- 15 Cd 1 2.101413237529524e+00 2.101413238094529e+00 5.65005e-10 1.83416e-09 2 2.092876356536564e-01 2.092876356873228e-01 3.36665e-11 1.14757e-09 3 6.317782532221211e-01 6.317782533010917e-01 7.89706e-11 1.13087e-09 ----------------------------------------------------------------------------------------------------- 16 Cd 1 9.251687159854386e-01 9.251687163230765e-01 3.37638e-10 6.89364e-10 2 1.383849188893925e+00 1.383849188709308e+00 1.84617e-10 1.48768e-09 3 9.915051695162284e-01 9.915051689318966e-01 5.84332e-10 3.08470e-09 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -1.219699556866908e-01 -1.219699561744346e-01 4.87744e-10 2.00031e-09 2 -6.091696372985432e-01 -6.091696377024527e-01 4.03909e-10 6.27992e-10 3 -1.429570908613208e+00 -1.429570908600802e+00 1.24059e-11 1.14777e-09 ----------------------------------------------------------------------------------------------------- 18 Cd 1 6.925096199046159e-02 6.925096193602594e-02 5.44357e-11 8.74737e-10 2 5.003938141961699e-01 5.003938140275298e-01 1.68640e-10 1.18875e-09 3 -3.006855703173895e-02 -3.006855651847636e-02 5.13263e-10 1.17569e-09 ----------------------------------------------------------------------------------------------------- 19 Cd 1 4.311693761815602e-01 4.311693755994740e-01 5.82086e-10 1.27265e-09 2 -3.931939878819617e-02 -3.931939875485520e-02 3.33410e-11 1.68978e-09 3 5.037279608865943e-01 5.037279608470288e-01 3.95656e-11 1.00254e-09 ----------------------------------------------------------------------------------------------------- 20 Cd 1 3.469544259035223e-01 3.469544262083884e-01 3.04866e-10 1.86049e-09 2 8.121547016396017e-01 8.121547015527258e-01 8.68758e-11 9.70881e-10 3 6.464780061828670e-01 6.464780063520678e-01 1.69201e-10 2.13803e-09 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -6.716723016427938e-01 -6.716723023413494e-01 6.98556e-10 1.61683e-09 2 3.405147216784782e-01 3.405147216788615e-01 3.83304e-13 4.75192e-10 3 8.440440923004022e-01 8.440440919291421e-01 3.71260e-10 1.91072e-09 ----------------------------------------------------------------------------------------------------- 22 Cd 1 4.093578311866530e-01 4.093578318363694e-01 6.49716e-10 1.85736e-09 2 1.619139644489775e+00 1.619139645064728e+00 5.74952e-10 6.82786e-09 * 3 2.155877215866086e+00 2.155877216216212e+00 3.50126e-10 5.28734e-09 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -6.070491880678317e-01 -6.070491878607978e-01 2.07034e-10 2.51220e-09 2 4.274353012642660e-01 4.274353012852720e-01 2.10060e-11 7.48017e-10 3 -3.051273109507611e-01 -3.051273106171093e-01 3.33652e-10 1.59948e-09 ----------------------------------------------------------------------------------------------------- 24 Cd 1 3.564786935716189e-01 3.564786935586950e-01 1.29239e-11 1.37105e-09 2 -4.505866600300983e-01 -4.505866601469789e-01 1.16881e-10 6.79485e-09 * 3 -8.729459175093435e-01 -8.729459176191960e-01 1.09853e-10 1.47952e-09 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -9.968677292378421e-01 -9.968677294082056e-01 1.70364e-10 1.72257e-09 2 -1.226789094869361e+00 -1.226789094901366e+00 3.20051e-11 6.31203e-10 3 8.914071934844688e-01 8.914071936339366e-01 1.49468e-10 2.48503e-09 ----------------------------------------------------------------------------------------------------- 26 Cd 1 1.257109692292228e-01 1.257109692914532e-01 6.22304e-11 7.83758e-08 * 2 9.906704828700640e-01 9.906704836457690e-01 7.75705e-10 3.25545e-10 3 -7.329328076000984e-01 -7.329328073067438e-01 2.93355e-10 1.85398e-09 ----------------------------------------------------------------------------------------------------- 27 Cd 1 1.057336365273747e+00 1.057336365109841e+00 1.63906e-10 4.15411e-09 2 -1.841451058210747e+00 -1.841451058558880e+00 3.48134e-10 1.75304e-09 3 6.580890455205691e-01 6.580890456551483e-01 1.34579e-10 4.89414e-09 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -9.469215377479772e-01 -9.469215377733796e-01 2.54025e-11 6.77502e-09 * 2 8.682724920224363e-01 8.682724919079117e-01 1.14525e-10 8.01033e-10 3 -2.252549604615005e-01 -2.252549603848940e-01 7.66064e-11 1.43016e-09 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -1.023052758436988e+00 -1.023052757369791e+00 1.06720e-09 2.39149e-09 2 3.056671452699533e-01 3.056671455347055e-01 2.64752e-10 2.59337e-09 3 3.377218230129142e-01 3.377218233279588e-01 3.15045e-10 2.56478e-09 ----------------------------------------------------------------------------------------------------- 30 Cd 1 -5.472808828498371e-01 -5.472808829553262e-01 1.05489e-10 7.92906e-10 2 -2.329170649214801e-01 -2.329170649365312e-01 1.50511e-11 1.21969e-09 3 3.988758386602347e-01 3.988758385830232e-01 7.72115e-11 5.83484e-10 ----------------------------------------------------------------------------------------------------- 31 Cd 1 6.641470836130452e-01 6.641470838048550e-01 1.91810e-10 1.62207e-09 2 1.815981607202288e-01 1.815981606441805e-01 7.60483e-11 5.41952e-09 3 7.417098206066012e-01 7.417098205816485e-01 2.49527e-11 5.91270e-09 ----------------------------------------------------------------------------------------------------- 32 Cd 1 8.185025662807460e-01 8.185025662422235e-01 3.85225e-11 1.69963e-09 2 -1.877412313798343e-02 -1.877412292272415e-02 2.15259e-10 9.32075e-10 3 1.175736199313789e-01 1.175736199328855e-01 1.50659e-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 = ----------------------- = 5.04763e-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 = 4.42852231399 | (Configuration in file "config-CdTeZn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Te 1 6.286594255017570e-01 6.286594254724810e-01 2.92760e-11 7.42452e-09 2 8.458023360463166e-01 8.458023360960142e-01 4.96976e-11 2.04554e-10 3 5.731415615754344e-01 5.731415618995563e-01 3.24122e-10 2.43115e-09 ----------------------------------------------------------------------------------------------------- 2 Te 1 -2.447171241526383e+00 -2.447171241619267e+00 9.28839e-11 2.10188e-09 2 -2.460415320437855e-02 -2.460415313065337e-02 7.37252e-11 9.67614e-10 3 -1.371736522590936e+00 -1.371736522486341e+00 1.04595e-10 6.07133e-10 ----------------------------------------------------------------------------------------------------- 3 Cd 1 -7.490709092507022e-01 -7.490709093159569e-01 6.52547e-11 3.24907e-10 2 -1.047676544746706e+00 -1.047676544422022e+00 3.24684e-10 3.36631e-09 3 8.533934278537432e-01 8.533934293129604e-01 1.45922e-09 2.60897e-09 ----------------------------------------------------------------------------------------------------- 4 Zn 1 1.644926404729795e-01 1.644926404573221e-01 1.56573e-11 1.63268e-09 2 -1.398741860326470e-01 -1.398741859298236e-01 1.02823e-10 2.91601e-09 3 -9.728881883426369e-01 -9.728881881987242e-01 1.43913e-10 2.48198e-09 ----------------------------------------------------------------------------------------------------- 5 Cd 1 6.061601648140212e-01 6.061601648146606e-01 6.39377e-13 4.09181e-10 2 -7.592514828356495e-01 -7.592514829467309e-01 1.11081e-10 6.51642e-10 3 -6.500501964044182e-01 -6.500501964270837e-01 2.26655e-11 1.36740e-09 ----------------------------------------------------------------------------------------------------- 6 Te 1 1.053246525668585e+00 1.053246525625215e+00 4.33700e-11 3.85653e-09 2 -8.168036550898128e-01 -8.168036550710728e-01 1.87400e-11 1.07987e-09 3 -2.240704308815179e-02 -2.240704318456127e-02 9.64095e-11 1.06223e-09 ----------------------------------------------------------------------------------------------------- 7 Te 1 2.012312387354344e-02 2.012312386907793e-02 4.46551e-12 1.07105e-09 2 6.003863059312315e-01 6.003863059458147e-01 1.45831e-11 3.27238e-08 * 3 4.669384002556504e-01 4.669384006667519e-01 4.11102e-10 2.72742e-08 * ----------------------------------------------------------------------------------------------------- 8 Zn 1 5.771232993514054e-01 5.771232991963000e-01 1.55105e-10 2.67484e-09 2 -1.155334165124903e-01 -1.155334162323736e-01 2.80117e-10 3.70742e-09 3 2.823587940916788e-01 2.823587942919921e-01 2.00313e-10 1.56720e-09 ----------------------------------------------------------------------------------------------------- 9 Te 1 7.575654578141011e-01 7.575654578071753e-01 6.92579e-12 2.38537e-10 2 4.002486804953534e-01 4.002486807214800e-01 2.26127e-10 1.94822e-09 3 1.364789129501870e+00 1.364789129373074e+00 1.28796e-10 1.49022e-09 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -1.318784176877831e+00 -1.318784176847117e+00 3.07141e-11 4.07756e-10 2 3.267281536454212e-01 3.267281538391477e-01 1.93727e-10 2.78539e-09 3 -2.725517744805051e-01 -2.725517748733631e-01 3.92858e-10 6.60239e-10 ----------------------------------------------------------------------------------------------------- 11 Zn 1 -7.139453795062644e-01 -7.139453797985399e-01 2.92276e-10 1.70746e-09 2 2.083121794473822e-01 2.083121794738207e-01 2.64385e-11 3.07091e-10 3 5.499160933697800e-01 5.499160931653299e-01 2.04450e-10 1.52397e-09 ----------------------------------------------------------------------------------------------------- 12 Zn 1 6.605335839595363e-01 6.605335838878921e-01 7.16442e-11 1.50422e-09 2 -7.272976495368416e-01 -7.272976499375006e-01 4.00659e-10 1.31151e-09 3 7.653170135448963e-02 7.653170139168169e-02 3.71921e-11 3.56317e-09 ----------------------------------------------------------------------------------------------------- 13 Te 1 -8.915778746149549e-01 -8.915778748372912e-01 2.22336e-10 4.28375e-09 2 -1.659121650785524e-01 -1.659121657602960e-01 6.81744e-10 1.05771e-09 3 -3.092428346063982e+00 -3.092428346889588e+00 8.25605e-10 4.73530e-09 ----------------------------------------------------------------------------------------------------- 14 Zn 1 5.754002843834816e-02 5.754002815909815e-02 2.79250e-10 1.43720e-09 2 3.692811507398657e-01 3.692811507269523e-01 1.29134e-11 1.66832e-07 * 3 -3.153156903277150e-01 -3.153156904696126e-01 1.41898e-10 6.54860e-10 ----------------------------------------------------------------------------------------------------- 15 Cd 1 3.452301027999356e+00 3.452301028282612e+00 2.83255e-10 2.72474e-09 2 -1.540986535129471e+00 -1.540986535094949e+00 3.45213e-11 6.04764e-10 3 1.980703425306884e+00 1.980703425410486e+00 1.03602e-10 1.70348e-09 ----------------------------------------------------------------------------------------------------- 16 Te 1 -7.243554527224294e-01 -7.243554523531395e-01 3.69290e-10 1.25415e-09 2 2.265027619947383e+00 2.265027620082427e+00 1.35044e-10 6.57788e-09 3 1.145324850280282e+00 1.145324850109767e+00 1.70515e-10 2.53909e-09 ----------------------------------------------------------------------------------------------------- 17 Zn 1 5.283454196294305e-01 5.283454196239310e-01 5.49949e-12 3.82177e-09 2 1.186682977191485e-01 1.186682976934151e-01 2.57334e-11 1.06865e-09 3 1.822693912842362e-01 1.822693913064681e-01 2.22319e-11 1.92607e-09 ----------------------------------------------------------------------------------------------------- 18 Te 1 -3.700886872170445e-01 -3.700886874463773e-01 2.29333e-10 4.14172e-10 2 8.428644149691817e-01 8.428644134008306e-01 1.56835e-09 2.96070e-09 3 -1.329403443396731e+00 -1.329403442084835e+00 1.31190e-09 2.43713e-09 ----------------------------------------------------------------------------------------------------- 19 Te 1 1.251246176791734e+00 1.251246176231279e+00 5.60456e-10 1.10255e-09 2 -2.324445983478910e+00 -2.324445983550383e+00 7.14730e-11 2.63850e-09 3 -1.875914550660667e-01 -1.875914550696550e-01 3.58830e-12 2.26867e-09 ----------------------------------------------------------------------------------------------------- 20 Cd 1 -2.427244087444951e+00 -2.427244087579617e+00 1.34666e-10 2.42191e-09 2 1.821359186452412e+00 1.821359186566095e+00 1.13683e-10 1.09503e-09 3 8.006444830018518e-01 8.006444828942250e-01 1.07627e-10 3.45818e-10 ----------------------------------------------------------------------------------------------------- 21 Cd 1 1.105171607015507e-01 1.105171613291378e-01 6.27587e-10 5.73436e-09 2 -6.196769103663975e-01 -6.196769098840103e-01 4.82387e-10 1.05307e-09 3 -2.807444504269991e-01 -2.807444505374506e-01 1.10451e-10 9.42419e-10 ----------------------------------------------------------------------------------------------------- 22 Zn 1 4.149091591418939e-01 4.149091615293167e-01 2.38742e-09 2.87095e-09 2 -1.140497686759662e+00 -1.140497686995268e+00 2.35606e-10 4.42789e-09 3 -8.528308480429914e-02 -8.528308481203155e-02 7.73241e-12 3.67813e-09 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -4.284624418433914e-02 -4.284624436797925e-02 1.83640e-10 1.06536e-10 2 3.223984045384930e-01 3.223984044948702e-01 4.36228e-11 2.49755e-08 * 3 -7.379661833686460e-02 -7.379661842691077e-02 9.00462e-11 2.28388e-09 ----------------------------------------------------------------------------------------------------- 24 Cd 1 8.100411491951721e-01 8.100411495075843e-01 3.12412e-10 5.36208e-09 2 6.363106874285102e-01 6.363106877799930e-01 3.51483e-10 4.94753e-09 3 9.396366548565714e-01 9.396366553579043e-01 5.01333e-10 1.00464e-09 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -2.378067365219978e-02 -2.378067340048087e-02 2.51719e-10 3.12846e-09 2 5.697203330790415e-01 5.697203327161083e-01 3.62933e-10 1.34466e-09 3 4.119234345799097e-01 4.119234345292077e-01 5.07019e-11 1.39803e-09 ----------------------------------------------------------------------------------------------------- 26 Te 1 -2.225497614445220e-01 -2.225497611998143e-01 2.44708e-10 1.92679e-09 2 -5.998276220146117e-01 -5.998276218734723e-01 1.41139e-10 9.67603e-10 3 4.549866118429937e-01 4.549866118536600e-01 1.06662e-11 2.10581e-09 ----------------------------------------------------------------------------------------------------- 27 Zn 1 3.356398019868090e-01 3.356398017513236e-01 2.35485e-10 1.11845e-07 * 2 3.155877626022651e-01 3.155877624607919e-01 1.41473e-10 3.03219e-09 3 -3.351449652391611e-01 -3.351449660377491e-01 7.98588e-10 2.40987e-09 ----------------------------------------------------------------------------------------------------- 28 Cd 1 4.636440089373132e-01 4.636440085343520e-01 4.02961e-10 2.15053e-09 2 -2.524302367176895e-01 -2.524302363458156e-01 3.71874e-10 1.02069e-09 3 -2.384515403787706e-01 -2.384515405194485e-01 1.40678e-10 1.80334e-09 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -1.492209850159222e+00 -1.492209848277473e+00 1.88175e-09 9.54825e-09 * 2 5.548962015673440e-01 5.548962042547042e-01 2.68736e-09 9.81935e-10 3 -8.288148291265157e-01 -8.288148285433175e-01 5.83198e-10 1.01167e-09 ----------------------------------------------------------------------------------------------------- 30 Zn 1 -2.043896146046034e-01 -2.043896141046578e-01 4.99946e-10 9.13216e-10 2 1.683657656256249e-01 1.683657650776685e-01 5.47956e-10 1.03854e-09 3 4.630427504079397e-01 4.630427502291454e-01 1.78794e-10 2.20169e-09 ----------------------------------------------------------------------------------------------------- 31 Te 1 1.244697410387424e-02 1.244697422582649e-02 1.21952e-10 5.08497e-09 2 3.380094354895504e-01 3.380094353891756e-01 1.00375e-10 6.79920e-09 3 2.902075961978189e-01 2.902075963719052e-01 1.74086e-10 2.47660e-09 ----------------------------------------------------------------------------------------------------- 32 Zn 1 -2.765211751759511e-01 -2.765211750436094e-01 1.32342e-10 2.28084e-07 * 2 -4.291486882207219e-01 -4.291486883650938e-01 1.44372e-10 7.73280e-10 3 -7.792001576873737e-01 -7.792001574192269e-01 2.68147e-10 3.73897e-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 = 1: |F_model - F_numer| error = ----------------------- = 1.05850e-08 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.