!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 Supported species : Li S 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 = Li | a0 = 4.405850410461426 | (Configuration in file "config-Li.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Li 1 1.112650555044405e-01 1.112650555041815e-01 2.58987e-13 2.08275e-11 2 -6.627093539273290e-02 -6.627093539210781e-02 6.25097e-13 6.68131e-12 3 -6.253846723255302e-02 -6.253846722745249e-02 5.10053e-12 1.33178e-11 ----------------------------------------------------------------------------------------------------- 2 Li 1 -6.893046946081606e-02 -6.893046946156008e-02 7.44016e-13 9.15573e-10 * 2 2.344354084289963e-01 2.344354084301016e-01 1.10528e-12 1.23433e-11 3 -1.530193611544260e-02 -1.530193611729850e-02 1.85590e-12 3.77102e-12 ----------------------------------------------------------------------------------------------------- 3 Li 1 2.591474615300163e-01 2.591474615295433e-01 4.72955e-13 1.25598e-11 2 -9.971343345101145e-02 -9.971343344811523e-02 2.89622e-12 2.16241e-11 3 2.317058634656874e-02 2.317058634754016e-02 9.71424e-13 4.18293e-12 ----------------------------------------------------------------------------------------------------- 4 Li 1 -1.714558172339905e-01 -1.714558172352212e-01 1.23071e-12 8.22423e-12 2 2.889391674937775e-01 2.889391674946284e-01 8.50930e-13 1.96079e-11 3 2.178283583633183e-01 2.178283583654678e-01 2.14953e-12 4.57265e-12 ----------------------------------------------------------------------------------------------------- 5 Li 1 1.476525225439290e-01 1.476525225454602e-01 1.53114e-12 9.70232e-12 2 -1.996816179269124e-01 -1.996816179271527e-01 2.40391e-13 1.88100e-10 * 3 -8.307892844030947e-02 -8.307892844078231e-02 4.72844e-13 2.03135e-11 ----------------------------------------------------------------------------------------------------- 6 Li 1 -1.421177896435648e-01 -1.421177896453412e-01 1.77641e-12 2.25373e-11 2 2.183429695272243e-01 2.183429695220822e-01 5.14219e-12 2.46906e-11 3 1.041094445573103e-01 1.041094445630124e-01 5.70204e-12 2.42634e-11 ----------------------------------------------------------------------------------------------------- 7 Li 1 2.489542927712106e-01 2.489542927736341e-01 2.42345e-12 1.03665e-11 2 -3.468937392521553e-01 -3.468937392507547e-01 1.40060e-12 3.26161e-12 3 -2.484992815909803e-01 -2.484992815915175e-01 5.37126e-13 3.49420e-11 ----------------------------------------------------------------------------------------------------- 8 Li 1 -4.583975495830543e-01 -4.583975495820139e-01 1.04039e-12 2.96796e-12 2 -1.394244262811649e-01 -1.394244262800221e-01 1.14281e-12 2.00018e-12 3 -1.140512862322134e-01 -1.140512862323108e-01 9.74082e-14 8.92801e-12 ----------------------------------------------------------------------------------------------------- 9 Li 1 -1.751648296705821e-01 -1.751648296695493e-01 1.03278e-12 4.15275e-10 * 2 -2.752340505543148e-01 -2.752340505547199e-01 4.05065e-13 8.72469e-12 3 -2.839826791234379e-01 -2.839826791178600e-01 5.57793e-12 2.91250e-12 ----------------------------------------------------------------------------------------------------- 10 Li 1 8.260413492750184e-03 8.260413491279419e-03 1.47076e-12 1.59669e-11 2 3.041935776864440e-01 3.041935776863353e-01 1.08691e-13 2.08210e-11 3 -2.949996749662314e-01 -2.949996749706661e-01 4.43479e-12 5.17408e-12 ----------------------------------------------------------------------------------------------------- 11 Li 1 4.220519432610978e-01 4.220519432636467e-01 2.54891e-12 2.47230e-12 2 -2.751148222006216e-01 -2.751148222043927e-01 3.77109e-12 3.95600e-12 3 1.844579332827627e-01 1.844579332814052e-01 1.35750e-12 1.88307e-11 ----------------------------------------------------------------------------------------------------- 12 Li 1 -1.172119841346658e-01 -1.172119841360532e-01 1.38742e-12 4.32107e-12 2 3.230033055579534e-01 3.230033055579727e-01 1.93734e-14 8.24002e-12 3 1.928359910199903e-01 1.928359910200943e-01 1.04028e-13 6.34997e-11 ----------------------------------------------------------------------------------------------------- 13 Li 1 -4.585050448078563e-02 -4.585050448103976e-02 2.54130e-13 1.88160e-11 2 -3.066857235309852e-01 -3.066857235301908e-01 7.94365e-13 1.30940e-11 3 -3.595761113325024e-01 -3.595761113322995e-01 2.02949e-13 1.54813e-11 ----------------------------------------------------------------------------------------------------- 14 Li 1 -1.960551310388436e-01 -1.960551310388309e-01 1.26843e-14 3.00374e-12 2 -4.771332707453017e-02 -4.771332707434513e-02 1.85033e-13 2.82916e-11 3 1.807847023393434e-01 1.807847023404375e-01 1.09410e-12 8.29792e-12 ----------------------------------------------------------------------------------------------------- 15 Li 1 4.562084463903355e-01 4.562084463895686e-01 7.66887e-13 9.22917e-12 2 -1.974272216252166e-01 -1.974272216241212e-01 1.09532e-12 1.59701e-11 3 2.634974535328812e-02 2.634974535497928e-02 1.69116e-12 1.57460e-11 ----------------------------------------------------------------------------------------------------- 16 Li 1 2.179293956627952e-01 2.179293956627415e-01 5.36793e-14 5.80797e-12 2 2.902016999439916e-01 2.902016999414145e-01 2.57711e-12 5.80846e-12 3 1.079761334872664e-01 1.079761334866688e-01 5.97633e-13 4.30853e-12 ----------------------------------------------------------------------------------------------------- 17 Li 1 -3.356064644573848e-01 -3.356064644581329e-01 7.48068e-13 8.02075e-12 2 -2.458760679371666e-01 -2.458760679375688e-01 4.02206e-13 4.58669e-12 3 -2.485187172098318e-01 -2.485187172059957e-01 3.83607e-12 2.00931e-12 ----------------------------------------------------------------------------------------------------- 18 Li 1 2.761707374148818e-01 2.761707374154003e-01 5.18474e-13 1.58166e-11 2 4.472056201556575e-01 4.472056201556652e-01 7.71605e-15 4.11837e-12 3 -1.874928647517811e-01 -1.874928647506806e-01 1.10051e-12 4.97974e-12 ----------------------------------------------------------------------------------------------------- 19 Li 1 2.249073214796015e-01 2.249073214809999e-01 1.39838e-12 3.89862e-11 2 -3.402408963120259e-01 -3.402408963098504e-01 2.17548e-12 5.88679e-12 3 1.768805476834106e-01 1.768805476790665e-01 4.34408e-12 1.02104e-11 ----------------------------------------------------------------------------------------------------- 20 Li 1 -2.073835858581419e-01 -2.073835858587274e-01 5.85476e-13 2.40676e-11 2 4.187908048077598e-01 4.187908048076612e-01 9.85878e-14 7.64666e-12 3 2.765326283767264e-01 2.765326283786625e-01 1.93612e-12 2.27046e-12 ----------------------------------------------------------------------------------------------------- 21 Li 1 -2.130723218198136e-01 -2.130723218201209e-01 3.07282e-13 4.43590e-13 2 -8.339560527045090e-02 -8.339560526940507e-02 1.04583e-12 5.55099e-12 3 1.078731363467011e-01 1.078731363468289e-01 1.27801e-13 3.99618e-12 ----------------------------------------------------------------------------------------------------- 22 Li 1 7.913191764652591e-02 7.913191764625180e-02 2.74114e-13 3.93675e-11 2 3.923580624710695e-01 3.923580624690696e-01 1.99990e-12 2.41152e-12 3 4.041447466023307e-01 4.041447465991109e-01 3.21987e-12 5.34389e-12 ----------------------------------------------------------------------------------------------------- 23 Li 1 -2.015839232052421e-01 -2.015839232093656e-01 4.12351e-12 6.14712e-11 2 1.951576356962700e-01 1.951576356979802e-01 1.71016e-12 9.92672e-11 * 3 -1.974276149047200e-01 -1.974276149020167e-01 2.70331e-12 2.00548e-12 ----------------------------------------------------------------------------------------------------- 24 Li 1 1.574239574035766e-01 1.574239574023763e-01 1.20029e-12 4.69771e-12 2 6.357673494148265e-02 6.357673494282806e-02 1.34541e-12 1.54970e-11 3 -7.602890451731255e-02 -7.602890450793565e-02 9.37690e-12 8.75239e-11 * ----------------------------------------------------------------------------------------------------- 25 Li 1 -2.193976139116335e-01 -2.193976139126100e-01 9.76524e-13 4.61994e-12 2 -3.240914476142951e-01 -3.240914476141462e-01 1.48936e-13 6.34759e-12 3 5.563352981552565e-02 5.563352981548039e-02 4.52624e-14 2.66778e-11 ----------------------------------------------------------------------------------------------------- 26 Li 1 -1.749724745292578e-01 -1.749724745295059e-01 2.48107e-13 1.90526e-11 2 2.668184352072305e-01 2.668184352074952e-01 2.64677e-13 5.57820e-11 3 -3.012974358964997e-01 -3.012974358961386e-01 3.61156e-13 1.29811e-11 ----------------------------------------------------------------------------------------------------- 27 Li 1 1.550947587115570e-01 1.550947587135677e-01 2.01070e-12 1.55450e-11 2 -5.322623834688207e-01 -5.322623834692410e-01 4.20330e-13 2.72971e-11 3 7.953540142897705e-02 7.953540142912499e-02 1.47937e-13 2.26184e-11 ----------------------------------------------------------------------------------------------------- 28 Li 1 -1.361011553793420e-01 -1.361011553793948e-01 5.27633e-14 1.91775e-11 2 1.905037544115084e-01 1.905037544128594e-01 1.35095e-12 8.84848e-12 3 4.322659239739651e-02 4.322659239877458e-02 1.37807e-12 1.09881e-11 ----------------------------------------------------------------------------------------------------- 29 Li 1 -3.024039804743976e-01 -3.024039804744936e-01 9.59788e-14 2.29697e-11 2 -3.763985942708334e-01 -3.763985942685863e-01 2.24709e-12 9.01568e-12 3 4.692551180540691e-03 4.692551179605827e-03 9.34863e-13 1.00057e-11 ----------------------------------------------------------------------------------------------------- 30 Li 1 2.188163169404771e-02 2.188163169548766e-02 1.43995e-12 4.77475e-12 2 2.550583884391488e-01 2.550583884421606e-01 3.01181e-12 2.67374e-11 3 -1.098075148603358e-01 -1.098075148625716e-01 2.23571e-12 7.71459e-12 ----------------------------------------------------------------------------------------------------- 31 Li 1 2.958479533904959e-01 2.958479533904281e-01 6.77791e-14 2.46975e-12 2 -3.274414519388333e-01 -3.274414519399493e-01 1.11594e-12 1.28335e-11 3 1.928370084350585e-01 1.928370084406409e-01 5.58245e-12 2.83698e-12 ----------------------------------------------------------------------------------------------------- 32 Li 1 8.377778598425421e-02 8.377778598455429e-02 3.00079e-13 5.43687e-12 2 2.952801793335569e-01 2.952801793322860e-01 1.27093e-12 4.30547e-10 * 3 2.037323801576363e-01 2.037323801577541e-01 1.17850e-13 4.87055e-13 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 29, direction = 3: |F_model - F_numer| error = ----------------------- = 1.99223e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = S | a0 = 4.360442757606506 | (Configuration in file "config-S.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 S 1 2.209134591300024e+00 2.209134584608056e+00 6.69197e-09 2.34188e-10 2 1.594404041505754e+00 1.594404040769950e+00 7.35803e-10 2.46279e-10 3 1.105134169819018e+00 1.105134161332183e+00 8.48684e-09 7.22546e-10 ----------------------------------------------------------------------------------------------------- 2 S 1 8.057838156509876e-01 8.057838152920310e-01 3.58957e-10 3.52801e-11 2 -8.690028858936890e-01 -8.690028855145495e-01 3.79139e-10 2.90035e-09 3 1.437670533052238e+00 1.437670533118180e+00 6.59426e-11 2.41857e-09 ----------------------------------------------------------------------------------------------------- 3 S 1 -3.573959539498396e-01 -3.573959452524902e-01 8.69735e-09 8.89021e-10 2 3.128505454851202e+00 3.128505455179006e+00 3.27804e-10 2.52402e-09 3 8.614995591354494e-01 8.614995656079535e-01 6.47250e-09 1.86570e-09 ----------------------------------------------------------------------------------------------------- 4 S 1 1.966639068508439e+00 1.966639068636490e+00 1.28052e-10 1.04129e-09 2 1.089446065470478e+00 1.089446065583792e+00 1.13314e-10 2.32396e-09 3 2.232346587055905e+00 2.232346587030729e+00 2.51767e-11 2.40878e-10 ----------------------------------------------------------------------------------------------------- 5 S 1 1.798475979499591e+00 1.798475964781847e+00 1.47177e-08 1.48240e-09 2 2.791807991858466e+00 2.791807993608229e+00 1.74976e-09 6.80166e-10 3 1.582283741690034e+00 1.582283724761638e+00 1.69284e-08 7.07288e-10 ----------------------------------------------------------------------------------------------------- 6 S 1 -2.523192453060954e+00 -2.523192453134459e+00 7.35056e-11 4.53606e-10 2 -1.551797630822447e+00 -1.551797630771431e+00 5.10170e-11 3.12466e-10 3 7.165827024061435e-01 7.165827024429555e-01 3.68120e-11 1.11813e-01 * ----------------------------------------------------------------------------------------------------- 7 S 1 -2.721121490047544e+00 -2.721121475069368e+00 1.49782e-08 1.94808e-10 2 8.803291234810237e-01 8.803291214633435e-01 2.01768e-09 4.39186e-10 3 5.016720823454719e-02 5.016722517402972e-02 1.69395e-08 2.31985e-09 ----------------------------------------------------------------------------------------------------- 8 S 1 -2.147322131724252e+00 -2.147322131609655e+00 1.14597e-10 1.60376e-09 2 -3.747345305899878e-01 -3.747345303786954e-01 2.11292e-10 9.89627e-09 * 3 -1.923332147608886e-01 -1.923332146944726e-01 6.64160e-11 5.05934e-09 ----------------------------------------------------------------------------------------------------- 9 S 1 9.160079851549986e-01 9.160079851530812e-01 1.91736e-12 1.16247e-10 2 5.759171074306104e-01 5.759171073978027e-01 3.28078e-11 1.81805e-10 3 1.028063454311060e+00 1.028063454338131e+00 2.70717e-11 1.42177e-10 ----------------------------------------------------------------------------------------------------- 10 S 1 1.166195772709948e+00 1.166195772697908e+00 1.20399e-11 2.34817e-10 2 -1.682397117855475e+00 -1.682397117842130e+00 1.33447e-11 2.23260e-10 3 2.525016770642232e+00 2.525016770649532e+00 7.29994e-12 1.37744e-10 ----------------------------------------------------------------------------------------------------- 11 S 1 1.489762944350983e+00 1.489762943692573e+00 6.58411e-10 5.83825e-09 * 2 1.655741922825894e+00 1.655741922644401e+00 1.81493e-10 4.79087e-10 3 -1.622057969402249e+00 -1.622057969473352e+00 7.11029e-11 1.54959e-09 ----------------------------------------------------------------------------------------------------- 12 S 1 2.538771427097128e+00 2.538771426973094e+00 1.24035e-10 3.99408e-09 2 -2.332522282038498e+00 -2.332522280932015e+00 1.10648e-09 7.93946e-10 3 8.504706194777109e-01 8.504706183399653e-01 1.13775e-09 2.27975e-10 ----------------------------------------------------------------------------------------------------- 13 S 1 -1.045465109341120e+00 -1.045465112356663e+00 3.01554e-09 4.55458e-09 2 -7.635314639023025e-02 -7.635315275541089e-02 6.36518e-09 4.10228e-09 3 2.268641783422097e+00 2.268641783024272e+00 3.97825e-10 7.34404e-10 ----------------------------------------------------------------------------------------------------- 14 S 1 -1.924555298816011e+00 -1.924555291959795e+00 6.85622e-09 3.56646e-10 2 -1.548130207718545e+00 -1.548130201108316e+00 6.61023e-09 9.18055e-11 3 1.696196031135679e+00 1.696196030459536e+00 6.76143e-10 4.94558e-11 ----------------------------------------------------------------------------------------------------- 15 S 1 -9.698403746508061e-01 -9.698403747482722e-01 9.74661e-11 4.93965e-10 2 7.852585877230831e-01 7.852585877291738e-01 6.09068e-12 1.63527e-10 3 2.017551773994453e+00 2.017551774018168e+00 2.37148e-11 1.13048e-10 ----------------------------------------------------------------------------------------------------- 16 S 1 -1.919304270412333e+00 -1.919304271065660e+00 6.53327e-10 1.70812e-03 * 2 -2.233959529233931e+00 -2.233959529071181e+00 1.62751e-10 6.55907e-10 3 -1.262467547968479e+00 -1.262467547298626e+00 6.69854e-10 1.81861e-10 ----------------------------------------------------------------------------------------------------- 17 S 1 3.313125398525398e+00 3.313125396705376e+00 1.82002e-09 3.89235e-10 2 2.455105142957078e+00 2.455105142948624e+00 8.45457e-12 3.84338e-10 3 1.943363133660013e+00 1.943363134644240e+00 9.84227e-10 1.34788e-09 ----------------------------------------------------------------------------------------------------- 18 S 1 -1.457620709158651e+00 -1.457620709217970e+00 5.93190e-11 7.93756e-10 2 -2.888085954394756e+00 -2.888085954338594e+00 5.61626e-11 2.55269e-09 3 -1.683382348129957e+00 -1.683382347982425e+00 1.47532e-10 4.82302e-10 ----------------------------------------------------------------------------------------------------- 19 S 1 -3.116718933182918e+00 -3.116718933340894e+00 1.57975e-10 4.24542e-10 2 1.892753494615295e+00 1.892753494694382e+00 7.90876e-11 4.21817e-10 3 -2.645367172781321e+00 -2.645367172748860e+00 3.24616e-11 8.48424e-10 ----------------------------------------------------------------------------------------------------- 20 S 1 1.940452795412586e+00 1.940452795451757e+00 3.91709e-11 4.92436e-10 2 -1.319286912500079e+00 -1.319286912474154e+00 2.59250e-11 5.25988e-10 3 -2.307182905757478e+00 -2.307182905688260e+00 6.92189e-11 8.12466e-11 ----------------------------------------------------------------------------------------------------- 21 S 1 1.158940944710175e+00 1.158940944714801e+00 4.62563e-12 5.09991e-10 2 1.057066823821597e+00 1.057066823811994e+00 9.60299e-12 8.43707e-10 3 -1.890655533484193e+00 -1.890655532711104e+00 7.73090e-10 2.01874e-09 ----------------------------------------------------------------------------------------------------- 22 S 1 -1.217592014316138e+00 -1.217592014250110e+00 6.60285e-11 1.99350e-09 2 1.697062857857232e+00 1.697062857829164e+00 2.80682e-11 5.48567e-10 3 -4.605726890847593e-01 -4.605726890590204e-01 2.57390e-11 5.84781e-10 ----------------------------------------------------------------------------------------------------- 23 S 1 -5.861304380857894e-01 -5.861304380737443e-01 1.20450e-11 1.22683e-10 2 5.008013725090271e-01 5.008013725333227e-01 2.42956e-11 1.86434e-11 3 -6.489798638033173e-01 -6.489798637985379e-01 4.77940e-12 4.75362e-11 ----------------------------------------------------------------------------------------------------- 24 S 1 -7.254786995688371e-01 -7.254786997147030e-01 1.45866e-10 4.99469e-10 2 2.393640671981351e+00 2.393640672058010e+00 7.66582e-11 7.72569e-11 3 -1.438095343049324e+00 -1.438095343257747e+00 2.08423e-10 1.66599e-09 ----------------------------------------------------------------------------------------------------- 25 S 1 8.892109842500646e-01 8.892109840294030e-01 2.20662e-10 4.44733e-10 2 -1.017562567024898e+00 -1.017562568331321e+00 1.30642e-09 2.86674e-10 3 -8.107244687155452e-01 -8.107244676094064e-01 1.10614e-09 2.77185e-10 ----------------------------------------------------------------------------------------------------- 26 S 1 2.239088118171646e+00 2.239088118087629e+00 8.40177e-11 1.00866e-09 2 -2.364138615869679e+00 -2.364138615812733e+00 5.69456e-11 1.33215e-10 3 -4.104048553768772e-01 -4.104048553885059e-01 1.16288e-11 1.31753e-09 ----------------------------------------------------------------------------------------------------- 27 S 1 3.334535874322316e+00 3.334535874293339e+00 2.89773e-11 2.46505e-10 2 1.684937338210528e-01 1.684937337099855e-01 1.11067e-10 8.47422e-10 3 -2.160111465640445e+00 -2.160111465479813e+00 1.60632e-10 1.40033e-09 ----------------------------------------------------------------------------------------------------- 28 S 1 5.460454528092383e-01 5.460454528158545e-01 6.61615e-12 7.09118e-11 2 -1.035174223332002e+00 -1.035174223355211e+00 2.32090e-11 4.40512e-03 * 3 -9.323250086668766e-01 -9.323250086756825e-01 8.80584e-12 6.36616e-10 ----------------------------------------------------------------------------------------------------- 29 S 1 -2.108319596196005e+00 -2.108319595961769e+00 2.34236e-10 6.25147e-10 2 1.960847432545400e+00 1.960847432103500e+00 4.41901e-10 6.39969e-09 * 3 3.317597619302706e+00 3.317597618580988e+00 7.21718e-10 2.16403e-09 ----------------------------------------------------------------------------------------------------- 30 S 1 -6.320078414400606e-01 -6.320078414485238e-01 8.46323e-12 2.04495e-03 * 2 -2.075304371924860e+00 -2.075304371942601e+00 1.77414e-11 1.68440e-10 3 -8.183581498912671e-01 -8.183581499352922e-01 4.40251e-11 1.34825e-10 ----------------------------------------------------------------------------------------------------- 31 S 1 -1.321370983886375e+00 -1.321370983808788e+00 7.75873e-11 1.20382e-09 2 -6.008700089611320e-01 -6.008700089519088e-01 9.22318e-12 3.39929e-10 3 -1.405252625089616e+00 -1.405252624987301e+00 1.02315e-10 2.72411e-10 ----------------------------------------------------------------------------------------------------- 32 S 1 -1.538734854635889e+00 -1.538734854636161e+00 2.71783e-13 4.59915e-03 * 2 -2.657861840704334e+00 -2.657861840647847e+00 5.64868e-11 7.66160e-11 3 -2.944314525736690e+00 -2.944314525737667e+00 9.76552e-13 2.15308e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 7, direction = 3: |F_model - F_numer| error = ----------------------- = 3.37660e-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. MIXED STRUCTURE -- Species = Li S | a0 = 4.190693369400448 | (Configuration in file "config-LiS.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Li 1 1.871036676316671e+00 1.871483338770907e+00 4.46662e-04 1.00446e-05 * 2 1.846588793194295e+00 1.847008414530107e+00 4.19621e-04 2.98830e-09 3 1.833654262864328e+00 1.833822233624148e+00 1.67971e-04 4.41669e-09 ----------------------------------------------------------------------------------------------------- 2 S 1 6.735811319213615e-01 6.736548870043496e-01 7.37551e-05 2.03551e-10 2 -1.057423262940961e+00 -1.057253295758559e+00 1.69967e-04 2.06793e-09 3 1.904633878671804e+00 1.904731864590450e+00 9.79859e-05 5.47108e-04 * ----------------------------------------------------------------------------------------------------- 3 S 1 -7.685744725431267e-01 -7.684976298428310e-01 7.68427e-05 2.09828e-09 2 3.170017694072363e+00 3.169925000724421e+00 9.26933e-05 1.83408e-04 * 3 -1.488092352445959e+00 -1.488017245150697e+00 7.51073e-05 2.52734e-05 * ----------------------------------------------------------------------------------------------------- 4 S 1 2.484668031464289e+00 2.484441874083856e+00 2.26157e-04 1.78123e-04 * 2 -2.416745580128130e+00 -2.417177881206148e+00 4.32301e-04 5.06061e-09 3 -4.059662938773144e-01 -4.059957447212311e-01 2.94508e-05 5.21934e-09 ----------------------------------------------------------------------------------------------------- 5 S 1 -1.366015028241446e+00 -1.365850862328406e+00 1.64166e-04 6.00056e-09 2 2.760660749924929e+00 2.760699684952934e+00 3.89350e-05 2.56627e-09 3 2.323760862267620e+00 2.323886766257049e+00 1.25904e-04 2.74998e-09 ----------------------------------------------------------------------------------------------------- 6 Li 1 -1.060527503604007e-01 -1.059396870479499e-01 1.13063e-04 2.44046e-09 2 -1.741403286459715e+00 -1.741396591453999e+00 6.69501e-06 1.74546e-09 3 4.605976629788110e-01 4.606127727215349e-01 1.51097e-05 1.04443e-09 ----------------------------------------------------------------------------------------------------- 7 S 1 -1.097102230539924e+00 -1.097153193695898e+00 5.09632e-05 1.72210e-09 2 3.108783144258472e+00 3.108883441603226e+00 1.00297e-04 1.19588e-09 3 1.406828257323798e+00 1.406851482965369e+00 2.32256e-05 4.95558e-10 ----------------------------------------------------------------------------------------------------- 8 Li 1 -7.255036307126876e-01 -7.259010668122743e-01 3.97436e-04 2.68756e-10 2 -2.493772491930233e+00 -2.494243709716397e+00 4.71218e-04 3.14837e-10 3 -9.406723438407839e-02 -9.403222854343064e-02 3.50058e-05 9.33051e-09 ----------------------------------------------------------------------------------------------------- 9 Li 1 2.403614578901629e-01 2.405290285179679e-01 1.67571e-04 2.05835e-11 2 -1.384969272722749e+00 -1.384972577144310e+00 3.30442e-06 1.47166e-04 * 3 -8.765042248426071e-02 -8.767982016287938e-02 2.93977e-05 4.44802e-04 * ----------------------------------------------------------------------------------------------------- 10 Li 1 1.275588574820345e-01 1.276254789651783e-01 6.66215e-05 2.06773e-10 2 5.091175085601578e-01 5.090689101029054e-01 4.85985e-05 1.77527e-11 3 -2.399135114295822e-01 -2.397544880913134e-01 1.59023e-04 3.58959e-10 ----------------------------------------------------------------------------------------------------- 11 Li 1 -1.489386930613485e+00 -1.489521799021624e+00 1.34868e-04 1.22804e-09 2 -1.225351528639094e+00 -1.225232373344521e+00 1.19155e-04 3.77648e-04 * 3 3.715897848155150e-01 3.713989806152689e-01 1.90804e-04 7.94019e-10 ----------------------------------------------------------------------------------------------------- 12 Li 1 -4.798371127998672e-01 -4.798160069676694e-01 2.11058e-05 9.86938e-10 2 -4.610078322736831e-01 -4.611058283868538e-01 9.79961e-05 2.34385e-10 3 5.495738661544818e-01 5.495988686495361e-01 2.50025e-05 5.74129e-05 * ----------------------------------------------------------------------------------------------------- 13 Li 1 -4.641433890760763e-01 -4.642480277850368e-01 1.04639e-04 4.41734e-09 2 -7.256256505074354e-01 -7.253855023356242e-01 2.40148e-04 1.03764e-09 3 -8.928139722140417e-02 -8.929047809524629e-02 9.08087e-06 2.66375e-09 ----------------------------------------------------------------------------------------------------- 14 Li 1 3.533412164715077e-01 3.532547020846880e-01 8.65144e-05 6.29731e-10 2 2.817654926429528e-02 2.812261325356674e-02 5.39360e-05 7.09805e-10 3 5.264288595842864e-02 5.272979377890991e-02 8.69078e-05 8.14990e-10 ----------------------------------------------------------------------------------------------------- 15 S 1 -8.269436575606588e-01 -8.276922341409723e-01 7.48577e-04 2.30898e-09 2 -2.578410918456792e-01 -2.581301278350043e-01 2.89036e-04 5.25660e-11 3 7.678452140036752e-01 7.673539406692734e-01 4.91273e-04 3.52720e-11 ----------------------------------------------------------------------------------------------------- 16 Li 1 1.231843503761638e+00 1.231728337960068e+00 1.15166e-04 1.48792e-12 2 3.831905931085300e-01 3.831908955307601e-01 3.02422e-07 3.60627e-10 3 1.075490880202745e+00 1.075245438960009e+00 2.45441e-04 3.26811e-09 ----------------------------------------------------------------------------------------------------- 17 Li 1 1.576604467181122e+00 1.577072696731981e+00 4.68230e-04 1.39773e-04 * 2 9.156359625128888e-01 9.159525274943776e-01 3.16565e-04 2.05620e-10 3 -5.841439622728364e-01 -5.843569625574178e-01 2.13000e-04 2.45740e-05 * ----------------------------------------------------------------------------------------------------- 18 S 1 9.911251331095187e-01 9.912623800984198e-01 1.37247e-04 2.77487e-09 2 -1.769842662276019e+00 -1.769670722972564e+00 1.71939e-04 1.29069e-08 3 7.873572432609676e-01 7.874311566417563e-01 7.39134e-05 5.77830e-05 * ----------------------------------------------------------------------------------------------------- 19 S 1 1.480152569350141e-01 1.476821691596771e-01 3.33088e-04 1.57763e-09 2 1.659072727043392e+00 1.659100653496064e+00 2.79265e-05 6.69425e-09 3 -2.698125228263379e+00 -2.698059996453463e+00 6.52318e-05 1.12006e-10 ----------------------------------------------------------------------------------------------------- 20 Li 1 5.279770283917179e-01 5.280005898533505e-01 2.35615e-05 6.34567e-11 2 -5.131867435042032e-01 -5.131550901895248e-01 3.16533e-05 3.22390e-10 3 -6.706799992459479e-01 -6.708759398345617e-01 1.95941e-04 2.14477e-09 ----------------------------------------------------------------------------------------------------- 21 S 1 -8.376812189678324e-01 -8.376272394163948e-01 5.39796e-05 9.79062e-09 2 2.677929000678663e+00 2.677965064934416e+00 3.60643e-05 1.81858e-09 3 1.634426055646252e+00 1.634368580256683e+00 5.74754e-05 9.46294e-09 ----------------------------------------------------------------------------------------------------- 22 S 1 -2.003647449547614e+00 -2.003725300336869e+00 7.78508e-05 2.36435e-10 2 -6.213773804241574e-01 -6.214901723192628e-01 1.12792e-04 2.08555e-09 3 -1.162835189545958e+00 -1.162724102084955e+00 1.11087e-04 3.74485e-10 ----------------------------------------------------------------------------------------------------- 23 Li 1 -1.598842062578581e+00 -1.599037096298040e+00 1.95034e-04 1.36289e-09 2 1.331617100140990e+00 1.331756233554334e+00 1.39133e-04 1.12699e-09 3 -1.390641380284228e+00 -1.390767669152110e+00 1.26289e-04 5.44512e-06 * ----------------------------------------------------------------------------------------------------- 24 S 1 1.564474743381612e+00 1.564512057547774e+00 3.73142e-05 4.92502e-09 2 7.875886278480472e-01 7.876533025412162e-01 6.46747e-05 1.43895e-06 * 3 -2.235931446861532e+00 -2.235888392412424e+00 4.30544e-05 1.91914e-10 ----------------------------------------------------------------------------------------------------- 25 S 1 2.212484161307473e+00 2.212837479753028e+00 3.53318e-04 4.34239e-09 2 1.879979308921909e+00 1.879980656618407e+00 1.34770e-06 2.79360e-03 * 3 3.016279800774698e-01 3.018249199756936e-01 1.96940e-04 3.50228e-10 ----------------------------------------------------------------------------------------------------- 26 Li 1 -5.356057657255201e-01 -5.357758539045074e-01 1.70088e-04 1.89990e-09 2 -3.404600767333362e-01 -3.404231177787080e-01 3.69590e-05 1.99581e-11 3 2.215924826103775e+00 2.215980355333438e+00 5.55292e-05 2.77196e-10 ----------------------------------------------------------------------------------------------------- 27 Li 1 7.238985508193482e-01 7.239158571160186e-01 1.73063e-05 2.48437e-09 2 8.284931180736267e-01 8.287072113258587e-01 2.14093e-04 4.85863e-09 3 -7.423062483693770e-01 -7.425174040360363e-01 2.11156e-04 1.88372e-10 ----------------------------------------------------------------------------------------------------- 28 S 1 9.395929856415778e-01 9.397486036528336e-01 1.55618e-04 1.84118e-09 2 -1.605502664826202e+00 -1.605528843684962e+00 2.61789e-05 2.89513e-04 * 3 -1.705426335978185e+00 -1.705323946374956e+00 1.02390e-04 3.65898e-11 ----------------------------------------------------------------------------------------------------- 29 Li 1 2.322409714099211e+00 2.322920573562662e+00 5.10859e-04 9.70127e-10 2 -8.925087211160319e-04 -8.862313671486084e-04 6.27735e-06 1.79803e-09 3 2.093076021374266e+00 2.093271532245918e+00 1.95511e-04 2.08998e-09 ----------------------------------------------------------------------------------------------------- 30 S 1 -2.703499215462557e+00 -2.703538600398395e+00 3.93849e-05 4.20228e-10 2 -2.127597566221100e+00 -2.127680434050940e+00 8.28678e-05 3.29412e-11 3 4.990955973323171e-01 4.992767517999454e-01 1.81154e-04 1.86459e-10 ----------------------------------------------------------------------------------------------------- 31 S 1 -2.883923009623130e+00 -2.883931490797493e+00 8.48117e-06 7.89213e-11 2 -1.579956894752735e+00 -1.580011911809604e+00 5.50171e-05 3.08018e-09 3 -2.263644741370640e+00 -2.263672680217567e+00 2.79388e-05 9.03038e-11 ----------------------------------------------------------------------------------------------------- 32 S 1 -1.022149918213530e-01 -1.024132867413766e-01 1.98295e-04 1.70551e-08 2 -1.563894382696012e+00 -1.564169456767078e+00 2.75074e-04 1.72839e-06 * 3 -2.419419535001568e+00 -2.419517684200293e+00 9.81492e-05 4.75342e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 29, direction = 2: |F_model - F_numer| error = ----------------------- = 7.08320e-03 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 7.08320e-03 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: D Comment: The letter grade D was assigned because the normalized error in the computation was 7.08320e-03 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.