!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000 Supported species : Cu Zr 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 = Cu | a0 = 3.639087677001953 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 2.848869592142699e-01 2.848869592218413e-01 7.57144e-12 1.16985e-10 2 7.843117994952727e-02 7.843118001360327e-02 6.40760e-11 1.02958e-10 3 -1.531861272110513e-01 -1.531861272658457e-01 5.47944e-11 3.43550e-10 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -4.433318497646776e-01 -4.433318497877939e-01 2.31163e-11 5.94115e-10 2 8.955263593839513e-01 8.955263594804295e-01 9.64782e-11 6.00796e-10 3 9.857301378700202e-01 9.857301380309579e-01 1.60938e-10 6.09648e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 4.172658282176651e-01 4.172658282157661e-01 1.89904e-12 3.32996e-10 2 6.608300998401222e-01 6.608300999487927e-01 1.08671e-10 3.47083e-10 3 4.421661436020968e-01 4.421661436505095e-01 4.84127e-11 9.92264e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 9.520121036136077e-01 9.520121036200665e-01 6.45883e-12 2.43384e-10 2 5.306544418028916e-01 5.306544418268390e-01 2.39474e-11 5.87913e-10 3 2.566723741298821e-01 2.566723740734427e-01 5.64394e-11 2.50635e-10 ----------------------------------------------------------------------------------------------------- 5 Cu 1 4.035003429738365e-01 4.035003429061143e-01 6.77222e-11 2.49474e-10 2 2.344610261694855e-01 2.344610261552795e-01 1.42061e-11 2.83144e-10 3 3.565764163186182e-01 3.565764162277638e-01 9.08544e-11 4.05674e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -9.132140086754875e-01 -9.132140086865668e-01 1.10792e-11 4.20289e-11 2 6.576217953911213e-01 6.576217952517803e-01 1.39341e-10 2.68552e-10 3 9.100526353634296e-01 9.100526353229952e-01 4.04344e-11 5.21805e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 3.184812678196974e-01 3.184812677832458e-01 3.64516e-11 3.09813e-10 2 -8.166242123517382e-01 -8.166242124259266e-01 7.41884e-11 1.08448e-09 3 -1.019658894542953e+00 -1.019658894965358e+00 4.22404e-10 1.12728e-09 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.261882526678860e+00 -1.261882526689295e+00 1.04352e-11 5.66371e-11 2 -1.308913552395849e+00 -1.308913552401930e+00 6.08069e-12 5.15726e-10 3 -6.423602887410630e-01 -6.423602887690689e-01 2.80059e-11 4.27431e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 2.189082441593156e-01 2.189082442432126e-01 8.38969e-11 1.21300e-09 2 -1.096445798525376e+00 -1.096445798469980e+00 5.53961e-11 1.00860e-09 3 -9.786206801911311e-02 -9.786206790320046e-02 1.15913e-10 1.75527e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -3.418655613745115e-01 -3.418655612782839e-01 9.62276e-11 6.79906e-10 2 3.854223695983126e-01 3.854223696092424e-01 1.09298e-11 1.96746e-10 3 -4.942637872162915e-01 -4.942637872905959e-01 7.43045e-11 2.28006e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -2.057946032402706e-01 -2.057946032056910e-01 3.45796e-11 3.49450e-10 2 -9.841477726200322e-01 -9.841477726273404e-01 7.30827e-12 7.60447e-10 3 2.128617737964580e-01 2.128617738684438e-01 7.19859e-11 1.04070e-09 ----------------------------------------------------------------------------------------------------- 12 Cu 1 3.093565089700060e-01 3.093565089967008e-01 2.66947e-11 5.24265e-10 2 4.385836553644160e-01 4.385836553835320e-01 1.91160e-11 3.10237e-10 3 3.881337170406116e-01 3.881337170246868e-01 1.59248e-11 2.09545e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -6.608480017758465e-01 -6.608480017819939e-01 6.14742e-12 4.99850e-10 2 -1.429073661914856e+00 -1.429073661948596e+00 3.37399e-11 4.41299e-10 3 -1.298636502233153e+00 -1.298636502391828e+00 1.58675e-10 9.48825e-11 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -3.460290206341557e-02 -3.460290227325238e-02 2.09837e-10 4.29920e-10 2 4.879324258384264e-01 4.879324257797860e-01 5.86405e-11 3.38984e-10 3 6.212179683391249e-02 6.212179682844068e-02 5.47181e-12 9.10705e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.356113794761418e+00 1.356113794905168e+00 1.43750e-10 1.45656e-09 * 2 -1.169922887582366e+00 -1.169922887498134e+00 8.42313e-11 1.88599e-10 3 3.520607786983386e-01 3.520607788610415e-01 1.62703e-10 2.23823e-09 * ----------------------------------------------------------------------------------------------------- 16 Cu 1 8.265349571798336e-01 8.265349572466910e-01 6.68574e-11 9.63864e-10 2 1.001167984026606e+00 1.001167984072858e+00 4.62523e-11 3.94933e-10 3 6.680588863360639e-01 6.680588861876716e-01 1.48392e-10 2.56579e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -7.660110498073162e-01 -7.660110498503753e-01 4.30591e-11 1.43145e-10 2 -1.591994610114214e-01 -1.591994609575305e-01 5.38909e-11 6.59677e-10 3 -7.424914286455677e-01 -7.424914285525210e-01 9.30467e-11 3.93220e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.333334156878837e+00 1.333334156752028e+00 1.26809e-10 1.44655e-10 2 1.088500971400845e+00 1.088500971418494e+00 1.76497e-11 5.89878e-10 3 2.339015060193155e-01 2.339015060551015e-01 3.57860e-11 2.73749e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 6.637500102850262e-01 6.637500102261222e-01 5.89040e-11 3.30038e-10 2 1.742860281555946e-01 1.742860281349364e-01 2.06582e-11 2.61657e-10 3 5.470657208571080e-02 5.470657200775590e-02 7.79549e-11 1.14146e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 7.302328047520147e-01 7.302328047852641e-01 3.32494e-11 5.46463e-10 2 7.040754653127917e-01 7.040754653081110e-01 4.68070e-12 2.73109e-10 3 -4.892098806563538e-01 -4.892098806456769e-01 1.06770e-11 4.86309e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.248020803394384e+00 -1.248020803549871e+00 1.55487e-10 2.82710e-10 2 5.901496895565671e-01 5.901496895896956e-01 3.31285e-11 2.30211e-10 3 2.666679261834523e-01 2.666679261901084e-01 6.65618e-12 2.43429e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -2.252204537761340e-01 -2.252204536184751e-01 1.57659e-10 4.05012e-10 2 1.571437562858061e+00 1.571437562874097e+00 1.60356e-11 8.80036e-10 3 1.037300009923910e+00 1.037300009990144e+00 6.62344e-11 5.28349e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -5.712105425059696e-01 -5.712105426053594e-01 9.93898e-11 3.84895e-10 2 5.084870500422974e-01 5.084870499636426e-01 7.86549e-11 4.05380e-10 3 -3.925024513022569e-01 -3.925024513644287e-01 6.21719e-11 1.95810e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 3.242578240346869e-01 3.242578240714921e-01 3.68052e-11 1.33342e-09 2 3.393639067578992e-01 3.393639067020087e-01 5.58905e-11 4.11008e-10 3 -1.212917940171217e+00 -1.212917940265561e+00 9.43441e-11 4.62937e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -3.332922702380365e-01 -3.332922702116319e-01 2.64047e-11 2.91812e-10 2 -8.884513290722372e-01 -8.884513290993662e-01 2.71290e-11 2.97202e-10 3 5.090164717631952e-01 5.090164717700707e-01 6.87550e-12 2.43931e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.061114966820403e+00 -1.061114966762247e+00 5.81559e-11 7.98069e-10 2 4.354118855895328e-01 4.354118857574190e-01 1.67886e-10 3.36215e-10 3 -1.073473680215108e+00 -1.073473680263709e+00 4.86011e-11 5.71381e-11 ----------------------------------------------------------------------------------------------------- 27 Cu 1 5.601285096889729e-01 5.601285096894819e-01 5.09037e-13 9.98643e-11 2 -1.995213710686577e+00 -1.995213710635760e+00 5.08167e-11 1.94896e-10 3 -1.809760966464527e-01 -1.809760965626101e-01 8.38426e-11 3.19233e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.658579426002038e-01 -2.658579426401256e-01 3.99218e-11 2.65446e-10 2 4.329715117151937e-01 4.329715116688341e-01 4.63595e-11 2.84918e-10 3 -2.695619745541492e-01 -2.695619745698632e-01 1.57140e-11 2.83229e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -9.838026012662733e-01 -9.838026012964904e-01 3.02172e-11 8.22806e-10 2 -1.402202909029397e+00 -1.402202909035603e+00 6.20681e-12 3.54036e-10 3 4.576440859473577e-01 4.576440860234350e-01 7.60773e-11 9.17043e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -2.743243877868077e-01 -2.743243877532031e-01 3.36047e-11 4.38813e-10 2 8.304205052366210e-01 8.304205053142593e-01 7.76382e-11 2.53770e-10 3 -1.992494390109839e-01 -1.992494389395585e-01 7.14254e-11 4.51323e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 2.681821055360148e-01 2.681821054245882e-01 1.11427e-10 2.92981e-10 2 -1.332198760855350e+00 -1.332198760883377e+00 2.80262e-11 3.97791e-10 3 4.890141416401039e-01 4.890141415569279e-01 8.31760e-11 2.40450e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 6.234490536833961e-01 6.234490539559970e-01 2.72601e-10 2.05126e-10 2 5.366581420549367e-01 5.366581421040069e-01 4.90702e-11 4.46733e-10 3 5.836651856132374e-01 5.836651856325019e-01 1.92645e-11 4.79560e-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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 6.06414e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Zr | a0 = 4.544523906707764 | (Configuration in file "config-Zr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 5.644312841866943e-01 5.644312841548166e-01 3.18777e-11 3.65841e-09 * 2 6.216750680165830e-01 6.216750680254499e-01 8.86691e-12 3.06626e-10 3 4.282862079672937e-01 4.282862081118195e-01 1.44526e-10 3.19488e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -2.876081596562842e-01 -2.876081595648592e-01 9.14250e-11 5.93445e-10 2 -1.814148158827913e-01 -1.814148157315701e-01 1.51221e-10 3.04031e-09 * 3 -9.244060510658746e-01 -9.244060510699392e-01 4.06464e-12 2.21406e-10 ----------------------------------------------------------------------------------------------------- 3 Zr 1 4.741190764308701e-01 4.741190765987255e-01 1.67855e-10 2.59271e-10 2 7.228520671065789e-01 7.228520669874589e-01 1.19120e-10 5.04793e-10 3 3.428062049737478e-01 3.428062049463725e-01 2.73753e-11 1.75873e-09 ----------------------------------------------------------------------------------------------------- 4 Zr 1 -9.746852322675735e-01 -9.746852321155793e-01 1.51994e-10 2.64315e-10 2 -8.651536838627482e-01 -8.651536839257793e-01 6.30311e-11 3.89559e-10 3 5.679197118851812e-01 5.679197118558638e-01 2.93174e-11 2.13181e-09 * ----------------------------------------------------------------------------------------------------- 5 Zr 1 -3.473960890619829e-01 -3.473960889555704e-01 1.06412e-10 2.51588e-10 2 -4.284790866314315e-01 -4.284790867193916e-01 8.79601e-11 3.51469e-10 3 2.191152773051563e-01 2.191152772820679e-01 2.30884e-11 6.89300e-10 ----------------------------------------------------------------------------------------------------- 6 Zr 1 -7.632499361997650e-01 -7.632499361971615e-01 2.60347e-12 6.88494e-10 2 7.544995386004806e-01 7.544995384431293e-01 1.57351e-10 5.25029e-10 3 9.897335594953803e-01 9.897335595631902e-01 6.78099e-11 2.08682e-10 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -8.903920094771068e-01 -8.903920095842056e-01 1.07099e-10 1.89721e-09 2 1.229098589577080e+00 1.229098589478124e+00 9.89564e-11 3.18330e-10 3 3.718287243715894e-01 3.718287244455493e-01 7.39599e-11 4.87740e-11 ----------------------------------------------------------------------------------------------------- 8 Zr 1 1.291506229452385e+00 1.291506229458822e+00 6.43618e-12 1.67821e-10 2 -2.516714971877834e-01 -2.516714972824907e-01 9.47073e-11 4.19675e-10 3 1.400944231382555e+00 1.400944231362216e+00 2.03388e-11 3.10934e-09 * ----------------------------------------------------------------------------------------------------- 9 Zr 1 5.180933157771644e-01 5.180933156572035e-01 1.19961e-10 3.07071e-10 2 3.315278613455168e-01 3.315278614248355e-01 7.93187e-11 2.45626e-10 3 9.078905319543922e-01 9.078905320540320e-01 9.96399e-11 1.05666e-09 ----------------------------------------------------------------------------------------------------- 10 Zr 1 -7.052358757284162e-01 -7.052358757022982e-01 2.61180e-11 4.77386e-10 2 1.061479380588850e-01 1.061479380667794e-01 7.89439e-12 1.83458e-10 3 6.433719468737644e-01 6.433719468097016e-01 6.40629e-11 3.59238e-10 ----------------------------------------------------------------------------------------------------- 11 Zr 1 8.161223174703164e-01 8.161223174216111e-01 4.87053e-11 5.79192e-10 2 1.420494804175499e+00 1.420494804265480e+00 8.99818e-11 3.98543e-10 3 -1.896595957622334e+00 -1.896595957477004e+00 1.45331e-10 1.00214e-10 ----------------------------------------------------------------------------------------------------- 12 Zr 1 3.545585654210470e-01 3.545585648975784e-01 5.23469e-10 5.42820e-10 2 2.152605874223429e-01 2.152605874828432e-01 6.05003e-11 8.45679e-10 3 -1.188515964730203e+00 -1.188515964828428e+00 9.82243e-11 5.48011e-09 * ----------------------------------------------------------------------------------------------------- 13 Zr 1 9.942310634404052e-01 9.942310635324841e-01 9.20789e-11 2.12049e-10 2 -1.048261311073501e+00 -1.048261310928005e+00 1.45496e-10 6.38176e-10 3 4.336344040612806e-01 4.336344040527476e-01 8.53306e-12 6.50208e-10 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -7.187814237873777e-01 -7.187814237876545e-01 2.76779e-13 3.01379e-10 2 -8.889364823428442e-01 -8.889364825185466e-01 1.75702e-10 4.12128e-10 3 6.947289636661310e-01 6.947289635588745e-01 1.07257e-10 2.20327e-10 ----------------------------------------------------------------------------------------------------- 15 Zr 1 3.195739833644773e-01 3.195739833483002e-01 1.61772e-11 2.81498e-10 2 4.479867300006191e-01 4.479867300634252e-01 6.28061e-11 2.20883e-10 3 -7.168473208585977e-01 -7.168473207705794e-01 8.80183e-11 9.88517e-10 ----------------------------------------------------------------------------------------------------- 16 Zr 1 -3.110336660898931e-01 -3.110336661412005e-01 5.13074e-11 3.02156e-10 2 -6.512320260666294e-01 -6.512320261403448e-01 7.37154e-11 1.78066e-10 3 8.393778500744762e-01 8.393778501059929e-01 3.15167e-11 3.32717e-10 ----------------------------------------------------------------------------------------------------- 17 Zr 1 3.958582935199908e-01 3.958582936119554e-01 9.19646e-11 1.22114e-10 2 8.585921932280319e-01 8.585921930786887e-01 1.49343e-10 4.73900e-10 3 -9.249717663392962e-01 -9.249717658859419e-01 4.53354e-10 3.55756e-10 ----------------------------------------------------------------------------------------------------- 18 Zr 1 1.201313991285477e-01 1.201313991277937e-01 7.53980e-13 1.30159e-10 2 -1.898618352491438e+00 -1.898618352495780e+00 4.34186e-12 2.07407e-09 * 3 6.781475061212527e-01 6.781475060508353e-01 7.04174e-11 6.89221e-10 ----------------------------------------------------------------------------------------------------- 19 Zr 1 4.640941956233982e-01 4.640941955662853e-01 5.71128e-11 7.01509e-10 2 9.638076916594720e-01 9.638076918801918e-01 2.20720e-10 2.15392e-10 3 -3.183047996568576e-01 -3.183047997695393e-01 1.12682e-10 9.82165e-10 ----------------------------------------------------------------------------------------------------- 20 Zr 1 7.322665852124848e-01 7.322665852510247e-01 3.85399e-11 6.99737e-10 2 4.525420465748761e-01 4.525420466388650e-01 6.39889e-11 2.47570e-10 3 -7.325495121529620e-01 -7.325495124314184e-01 2.78456e-10 8.80789e-11 ----------------------------------------------------------------------------------------------------- 21 Zr 1 2.682503685128338e-01 2.682503684008455e-01 1.11988e-10 5.42503e-10 2 7.413099957035111e-01 7.413099955650063e-01 1.38505e-10 3.64078e-10 3 -2.007481217274670e-01 -2.007481217646812e-01 3.72142e-11 7.15268e-10 ----------------------------------------------------------------------------------------------------- 22 Zr 1 -5.576100534675925e-01 -5.576100533030538e-01 1.64539e-10 3.59554e-10 2 -6.788379920467646e-01 -6.788379921017512e-01 5.49866e-11 4.41126e-10 3 8.026104234396270e-02 8.026104226155864e-02 8.24041e-11 1.13874e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -1.415708911524377e+00 -1.415708911583222e+00 5.88454e-11 2.92087e-09 * 2 1.291719604508396e+00 1.291719604406852e+00 1.01543e-10 5.86817e-10 3 -1.280905920297217e+00 -1.280905920251766e+00 4.54512e-11 2.18322e-10 ----------------------------------------------------------------------------------------------------- 24 Zr 1 9.948199357203945e-01 9.948199356331870e-01 8.72075e-11 2.33579e-10 2 -3.233379528512540e-01 -3.233379528436905e-01 7.56351e-12 3.12727e-10 3 -3.891918735229645e-01 -3.891918735135892e-01 9.37522e-12 2.07078e-09 * ----------------------------------------------------------------------------------------------------- 25 Zr 1 -1.255773510308179e+00 -1.255773510020637e+00 2.87542e-10 6.65480e-09 * 2 -1.839675525269344e+00 -1.839675524915413e+00 3.53931e-10 1.11863e-09 3 1.098653758078533e+00 1.098653758239152e+00 1.60619e-10 7.38811e-10 ----------------------------------------------------------------------------------------------------- 26 Zr 1 1.773979077250496e+00 1.773979077161664e+00 8.88321e-11 8.75249e-11 2 5.694436141804958e-01 5.694436141393735e-01 4.11223e-11 5.88347e-10 3 -6.621096104478639e-01 -6.621096103768985e-01 7.09653e-11 1.22420e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 3.260223669516109e-01 3.260223671742648e-01 2.22654e-10 2.21066e-10 2 3.614616958355549e-01 3.614616958544948e-01 1.89399e-11 1.78288e-10 3 -6.369143901525872e-01 -6.369143902287674e-01 7.61802e-11 1.99289e-10 ----------------------------------------------------------------------------------------------------- 28 Zr 1 -4.715309852324294e-01 -4.715309853061769e-01 7.37476e-11 2.35323e-10 2 1.143419103464061e-01 1.143419103487006e-01 2.29451e-12 1.03176e-09 3 7.392661471140913e-01 7.392661470924767e-01 2.16146e-11 2.02302e-10 ----------------------------------------------------------------------------------------------------- 29 Zr 1 1.092499428579324e+00 1.092499428616818e+00 3.74933e-11 3.01638e-10 2 3.657093901395742e-01 3.657093901458916e-01 6.31745e-12 5.22226e-10 3 1.579381994334893e+00 1.579381994229575e+00 1.05317e-10 4.69184e-10 ----------------------------------------------------------------------------------------------------- 30 Zr 1 -8.794782425688796e-01 -8.794782424831915e-01 8.56881e-11 4.21445e-10 2 -1.181457938520538e+00 -1.181457938484258e+00 3.62799e-11 6.38718e-10 3 -7.942807254015103e-01 -7.942807254224095e-01 2.08992e-11 4.93892e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 -1.252828211737038e+00 -1.252828211657236e+00 7.98026e-11 2.99839e-10 2 -3.922847513342339e-01 -3.922847513582968e-01 2.40629e-11 7.03679e-11 3 -1.017168186008954e+00 -1.017168185919039e+00 8.99150e-11 6.12920e-09 * ----------------------------------------------------------------------------------------------------- 32 Zr 1 -6.692451789355458e-01 -6.692451790014079e-01 6.58621e-11 1.00468e-10 2 -9.391099109186025e-01 -9.391099110294833e-01 1.10881e-10 4.78929e-09 * 3 -3.318378620189896e-01 -3.318378620427506e-01 2.37609e-11 4.42775e-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 = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 1.47640e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Cu Zr | a0 = 4.0768703198549785 | (Configuration in file "config-CuZr.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zr 1 1.096100847056025e+00 1.096100847057727e+00 1.70131e-12 2.71518e-10 2 7.712999765147478e-01 7.712999766845363e-01 1.69789e-10 3.91938e-10 3 1.199662900245890e+00 1.199662900249852e+00 3.96194e-12 3.90787e-10 ----------------------------------------------------------------------------------------------------- 2 Zr 1 -3.759474008617002e-01 -3.759474009541520e-01 9.24518e-11 5.98102e-10 2 -1.214023753026416e+00 -1.214023753438464e+00 4.12048e-10 7.22967e-10 3 -3.992386684443602e-02 -3.992386679401043e-02 5.04256e-11 6.58475e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 6.686661846791007e-01 6.686661846863685e-01 7.26785e-12 4.19175e-10 2 7.921552361605283e-01 7.921552362771462e-01 1.16618e-10 4.38134e-10 3 -5.453263597659964e-01 -5.453263596392582e-01 1.26738e-10 3.34754e-09 ----------------------------------------------------------------------------------------------------- 4 Cu 1 -2.079645369484190e-01 -2.079645369689031e-01 2.04840e-11 3.36169e-10 2 -5.751728742220270e-01 -5.751728743367802e-01 1.14753e-10 6.20162e-10 3 -1.107651477696046e-01 -1.107651480895478e-01 3.19943e-10 7.09149e-10 ----------------------------------------------------------------------------------------------------- 5 Zr 1 -8.176629724306879e-01 -8.176629725116933e-01 8.10054e-11 1.44617e-09 2 4.571370773255679e-01 4.571370772229021e-01 1.02666e-10 1.70321e-09 3 3.988579531334776e-01 3.988579529891590e-01 1.44319e-10 9.88895e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -6.305290049900101e-01 -6.305290047932591e-01 1.96751e-10 3.81283e-10 2 2.454925817856870e-01 2.454925818508819e-01 6.51949e-11 3.06092e-10 3 1.010922623488919e+00 1.010922623574938e+00 8.60185e-11 1.28101e-09 ----------------------------------------------------------------------------------------------------- 7 Zr 1 -5.982504714529917e-02 -5.982504710306710e-02 4.22321e-11 1.09255e-09 2 6.927634537528687e-01 6.927634536193653e-01 1.33503e-10 7.94042e-10 3 8.384617610526444e-01 8.384617610413264e-01 1.13179e-11 4.31313e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -1.018077354361799e+00 -1.018077354519998e+00 1.58199e-10 2.10391e-09 2 -1.396316004622338e+00 -1.396316004432992e+00 1.89346e-10 4.32996e-09 * 3 -5.955181683712598e-01 -5.955181685151294e-01 1.43870e-10 3.62719e-09 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.027649836444466e-01 -1.027649835687787e-01 7.56680e-11 1.84202e-09 2 9.942330950251377e-03 9.942331123039327e-03 1.72788e-10 5.02756e-09 * 3 3.251424168834408e-01 3.251424170185440e-01 1.35103e-10 1.24668e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -4.341202273959257e-01 -4.341202274579357e-01 6.20100e-11 4.34567e-09 * 2 -7.224720092195893e-01 -7.224720092722410e-01 5.26517e-11 3.60205e-09 3 -2.394887190230365e-02 -2.394887180301265e-02 9.92910e-11 1.54128e-09 ----------------------------------------------------------------------------------------------------- 11 Zr 1 1.413349656155516e+00 1.413349656336631e+00 1.81114e-10 1.35151e-09 2 1.352920264248199e+00 1.352920264210485e+00 3.77147e-11 5.35506e-10 3 1.092967390193462e+00 1.092967390251031e+00 5.75688e-11 6.01678e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 6.668672446150764e-01 6.668672446148330e-01 2.43361e-13 2.93321e-10 2 -6.370896718566829e-01 -6.370896718598454e-01 3.16258e-12 2.77161e-09 3 1.099946599213079e-01 1.099946598338046e-01 8.75033e-11 4.38015e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 7.840739603933526e-01 7.840739605403342e-01 1.46982e-10 1.43775e-10 2 5.695525464921654e-01 5.695525463943492e-01 9.78162e-11 7.44483e-10 3 6.656522545454869e-01 6.656522541895111e-01 3.55976e-10 4.24525e-10 ----------------------------------------------------------------------------------------------------- 14 Zr 1 -1.551426850219103e-01 -1.551426849857288e-01 3.61815e-11 2.59622e-09 2 -6.222186500003841e-01 -6.222186500877285e-01 8.73444e-11 3.23259e-10 3 2.074248404958434e-01 2.074248405402569e-01 4.44136e-11 2.25970e-10 ----------------------------------------------------------------------------------------------------- 15 Zr 1 6.448936077592901e-01 6.448936076426985e-01 1.16592e-10 7.80459e-10 2 5.583050961445936e-01 5.583050957856466e-01 3.58947e-10 7.08277e-10 3 -2.571979719839728e+00 -2.571979719819087e+00 2.06408e-11 5.16743e-09 * ----------------------------------------------------------------------------------------------------- 16 Zr 1 -1.289894434913175e+00 -1.289894435081180e+00 1.68004e-10 4.10229e-10 2 -4.242678420633302e-01 -4.242678422117374e-01 1.48407e-10 6.05589e-10 3 2.642832050328734e-01 2.642832049290960e-01 1.03777e-10 3.97608e-09 * ----------------------------------------------------------------------------------------------------- 17 Cu 1 6.998718276281394e-01 6.998718277386733e-01 1.10534e-10 1.89861e-10 2 1.038202735972963e+00 1.038202736061992e+00 8.90290e-11 1.62242e-10 3 2.690341432943807e-01 2.690341432134423e-01 8.09385e-11 2.77192e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -5.432545845829809e-01 -5.432545845604747e-01 2.25062e-11 1.04661e-09 2 -1.122802397290729e+00 -1.122802397423600e+00 1.32871e-10 3.98946e-10 3 1.958703530517306e-01 1.958703531622367e-01 1.10506e-10 4.05320e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 3.556541136302604e-01 3.556541137129620e-01 8.27016e-11 1.27384e-09 2 8.569840075050789e-01 8.569840074916113e-01 1.34676e-11 1.83254e-09 3 -1.183881040546410e+00 -1.183881040540372e+00 6.03761e-12 1.22428e-10 ----------------------------------------------------------------------------------------------------- 20 Zr 1 5.575775860353642e-01 5.575775862517887e-01 2.16424e-10 1.42941e-10 2 -5.571757153871671e-01 -5.571757154510248e-01 6.38577e-11 1.20199e-09 3 -5.311190740943286e-01 -5.311190742486063e-01 1.54278e-10 4.73319e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 3.043936804190333e-01 3.043936803852121e-01 3.38212e-11 5.79532e-10 2 1.255097551906080e+00 1.255097551779554e+00 1.26526e-10 3.11214e-10 3 1.264586168464819e-01 1.264586169441586e-01 9.76767e-11 3.02158e-10 ----------------------------------------------------------------------------------------------------- 22 Zr 1 9.022389092171319e-02 9.022389100195936e-02 8.02462e-11 9.77903e-10 2 -2.789886257663730e+00 -2.789886257581376e+00 8.23541e-11 9.40438e-10 3 9.573107201605987e-01 9.573107202814826e-01 1.20884e-10 6.51005e-10 ----------------------------------------------------------------------------------------------------- 23 Zr 1 -1.100184688153574e+00 -1.100184688240169e+00 8.65954e-11 2.14223e-10 2 1.564681106835034e+00 1.564681106766301e+00 6.87332e-11 2.39370e-10 3 -1.524404138844499e+00 -1.524404138845438e+00 9.39027e-13 9.42566e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.292341308004094e-01 1.292341309522780e-01 1.51869e-10 7.11612e-10 2 -5.338370038004199e-01 -5.338370038568646e-01 5.64447e-11 5.07840e-10 3 -1.049709322231541e+00 -1.049709322155350e+00 7.61908e-11 4.37813e-10 ----------------------------------------------------------------------------------------------------- 25 Zr 1 2.442037386835501e-01 2.442037385076679e-01 1.75882e-10 1.19058e-09 2 1.018123283343795e+00 1.018123283351672e+00 7.87659e-12 9.75937e-10 3 3.823283514623659e-01 3.823283516743987e-01 2.12033e-10 5.73134e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -5.772260324547482e-02 -5.772260327433276e-02 2.88579e-11 5.18404e-10 2 -1.055410511210390e+00 -1.055410511104811e+00 1.05580e-10 6.99118e-10 3 -8.113719590573634e-02 -8.113719538145232e-02 5.24284e-10 3.11385e-10 ----------------------------------------------------------------------------------------------------- 27 Zr 1 -1.124609486867419e+00 -1.124609486887142e+00 1.97231e-11 3.56794e-10 2 4.188192378562681e-01 4.188192378744938e-01 1.82256e-11 1.48196e-09 3 5.494194909990177e-01 5.494194910044182e-01 5.40057e-12 3.94409e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 9.925348504644995e-01 9.925348503279905e-01 1.36509e-10 1.68064e-10 2 -1.004537968450404e+00 -1.004537968503627e+00 5.32225e-11 5.22949e-10 3 -9.242351034352521e-01 -9.242351033507413e-01 8.45107e-11 1.66217e-10 ----------------------------------------------------------------------------------------------------- 29 Zr 1 -2.806681376896655e+00 -2.806681376789364e+00 1.07292e-10 5.59131e-10 2 1.873820595081445e-01 1.873820595084983e-01 3.53800e-13 1.38119e-09 3 -1.583062683475628e+00 -1.583062683248631e+00 2.26997e-10 6.81864e-09 * ----------------------------------------------------------------------------------------------------- 30 Zr 1 7.979700230815970e-01 7.979700231016068e-01 2.00098e-11 5.50455e-10 2 9.432326499302949e-01 9.432326500335556e-01 1.03261e-10 4.75920e-10 3 8.461997178385663e-01 8.461997175612501e-01 2.77316e-10 7.50153e-10 ----------------------------------------------------------------------------------------------------- 31 Zr 1 8.030765861321771e-01 8.030765861352033e-01 3.02613e-12 1.65306e-09 2 1.580570022709338e-01 1.580570025933281e-01 3.22394e-10 1.43512e-09 3 1.957541820192735e+00 1.957541820309836e+00 1.17101e-10 1.55016e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 4.756894590043733e-01 4.756894590616710e-01 5.72977e-11 3.30137e-10 2 -2.349375396895939e-01 -2.349375396578934e-01 3.17006e-11 5.43363e-10 3 -6.325225258125000e-01 -6.325225259407428e-01 1.28243e-10 1.44049e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 26, direction = 3: |F_model - F_numer| error = ----------------------- = 6.46170e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.46170e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 6.46170e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.