!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 Supported species : Cu N Ti 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 = 3.6133155822753906 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 -4.130313710440537e-02 -4.130313711511382e-02 1.07084e-11 1.74549e-10 2 -5.696181405725054e-01 -5.696181405707037e-01 1.80167e-12 2.04853e-11 3 -9.771960332109555e-01 -9.771960332099312e-01 1.02429e-12 1.10940e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -6.722123109866658e-01 -6.722123110027558e-01 1.60900e-11 8.04969e-10 2 1.539574524652151e+00 1.539574524646553e+00 5.59774e-12 1.12224e-10 3 7.338542666167513e-01 7.338542666383443e-01 2.15929e-11 9.12029e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 4.322712527601287e-01 4.322712527342354e-01 2.58933e-11 2.11332e-09 2 5.148957020134604e-01 5.148957020218046e-01 8.34421e-12 1.57614e-09 3 1.269002287090970e+00 1.269002287109379e+00 1.84097e-11 2.50522e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 4.694171519898965e-01 4.694171519726409e-01 1.72556e-11 6.79208e-11 2 3.207972554608493e-01 3.207972554593107e-01 1.53860e-12 1.34565e-10 3 8.899213734785486e-01 8.899213734654162e-01 1.31324e-11 4.92477e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 9.473275266559190e-01 9.473275266451019e-01 1.08171e-11 6.61933e-11 2 -5.856673327927538e-01 -5.856673327959604e-01 3.20655e-12 2.26329e-11 3 1.866509764477696e-01 1.866509764511287e-01 3.35915e-12 6.87171e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 -5.964464668554254e-01 -5.964464668555337e-01 1.08358e-13 8.04234e-12 2 6.695681496144384e-01 6.695681496130099e-01 1.42852e-12 1.32202e-11 3 5.349711791954520e-01 5.349711792005792e-01 5.12723e-12 5.09961e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 8.199911531538290e-01 8.199911530768694e-01 7.69595e-11 1.49872e-09 2 -3.902959962395524e+00 -3.902959962392624e+00 2.90035e-12 2.76170e-09 3 -4.401573944634445e+00 -4.401573944724134e+00 8.96891e-11 4.12923e-09 * ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.263915938728713e+00 -2.263915938708535e+00 2.01776e-11 4.01605e-10 2 -9.716137197125988e-01 -9.716137197712830e-01 5.86842e-11 3.24424e-11 3 -8.942018305970327e-01 -8.942018305809344e-01 1.60983e-11 9.67042e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.975948697361943e-01 -1.975948697455574e-01 9.36304e-12 4.14461e-09 * 2 -1.902207240349390e+00 -1.902207240336679e+00 1.27118e-11 2.15560e-10 3 -1.914056435317227e+00 -1.914056435321200e+00 3.97327e-12 4.97927e-09 * ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.075579522312680e+00 -1.075579522303081e+00 9.59832e-12 7.12914e-11 2 7.603874204868412e-01 7.603874204700261e-01 1.68151e-11 2.62237e-10 3 -1.248523237233596e+00 -1.248523237218425e+00 1.51708e-11 6.57754e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 3.850806863090026e-01 3.850806863020829e-01 6.91969e-12 9.41908e-10 2 -1.667136633651193e+00 -1.667136633632241e+00 1.89517e-11 2.19845e-09 3 5.940890023470493e-01 5.940890023587361e-01 1.16868e-11 1.24444e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -3.070793763185632e-01 -3.070793763081238e-01 1.04395e-11 9.13108e-10 2 2.444581611663521e+00 2.444581611658816e+00 4.70468e-12 1.94991e-11 3 8.579150087100300e-01 8.579150087458379e-01 3.58079e-11 2.82040e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -2.228673504257290e+00 -2.228673504226224e+00 3.10658e-11 1.82994e-10 2 -3.134853205309341e+00 -3.134853205278136e+00 3.12048e-11 8.25935e-11 3 -4.032976204104205e+00 -4.032976204121113e+00 1.69083e-11 1.25570e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 1.432327640504067e+00 1.432327640503726e+00 3.40394e-13 7.56044e-11 2 2.071483973613130e+00 2.071483973606541e+00 6.58895e-12 1.01443e-11 3 -1.341739645008854e+00 -1.341739645000828e+00 8.02602e-12 1.96714e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 3.386210494925464e+00 3.386210494910464e+00 1.49996e-11 3.63467e-10 2 -1.105079939307178e+00 -1.105079939377002e+00 6.98235e-11 6.12673e-10 3 3.014702485281504e+00 3.014702485305826e+00 2.43219e-11 3.64134e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 9.048050276716080e-01 9.048050276561120e-01 1.54959e-11 2.67420e-10 2 2.700673595130995e+00 2.700673595105200e+00 2.57949e-11 7.81961e-09 * 3 2.324829511835476e+00 2.324829511835002e+00 4.73843e-13 1.95377e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -6.504650218996130e-01 -6.504650218697208e-01 2.98922e-11 5.62098e-11 2 -7.350536200403818e-01 -7.350536200336183e-01 6.76348e-12 1.02485e-09 3 -1.671095332601586e+00 -1.671095332638784e+00 3.71980e-11 7.57470e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 1.613152346121465e+00 1.613152346114452e+00 7.01350e-12 1.37455e-09 2 1.529772505855026e+00 1.529772505837125e+00 1.79015e-11 3.08075e-09 3 -1.995373114494823e+00 -1.995373114505554e+00 1.07312e-11 1.79300e-09 ----------------------------------------------------------------------------------------------------- 19 Cu 1 1.358723440539447e+00 1.358723440534887e+00 4.56035e-12 3.64605e-10 2 -1.171989731720872e+00 -1.171989731717131e+00 3.74123e-12 4.04377e-11 3 9.268986559954491e-01 9.268986559856330e-01 9.81604e-12 1.33886e-09 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -1.033834014131941e+00 -1.033834014129152e+00 2.78844e-12 4.89937e-10 2 2.176783194804876e+00 2.176783194798033e+00 6.84297e-12 5.79545e-11 3 1.325529050188333e+00 1.325529050198200e+00 9.86722e-12 1.22863e-10 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -2.154249351215197e+00 -2.154249351247421e+00 3.22244e-11 1.13269e-09 2 -2.572144941110829e-01 -2.572144941082745e-01 2.80842e-12 3.34249e-11 3 1.383276749796177e+00 1.383276749778615e+00 1.75622e-11 2.49944e-09 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.477760582172726e+00 1.477760582141934e+00 3.07920e-11 2.05509e-10 2 4.532085274206954e+00 4.532085274216117e+00 9.16245e-12 3.52983e-10 3 3.420871901153114e+00 3.420871901149497e+00 3.61755e-12 6.52974e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -4.121091581646575e-01 -4.121091581716406e-01 6.98308e-12 1.99768e-09 2 1.144115584336089e-01 1.144115584691417e-01 3.55327e-11 3.25358e-10 3 -3.568324289232878e-02 -3.568324291537852e-02 2.30497e-11 2.01587e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.056147396977103e-01 1.056147396376534e-01 6.00570e-11 3.50634e-10 2 4.515339990070998e-02 4.515339983968491e-02 6.10251e-11 4.03113e-11 3 -1.065519635799771e+00 -1.065519635790450e+00 9.32121e-12 8.36800e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 1.798261457012760e-01 1.798261457185173e-01 1.72414e-11 1.57150e-09 2 -7.316920467935951e-01 -7.316920467912720e-01 2.32314e-12 1.72986e-10 3 2.098607925365066e+00 2.098607925365939e+00 8.72635e-13 1.87256e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.089928211781270e+00 -1.089928211720950e+00 6.03200e-11 1.48556e-09 2 5.286350478440272e-01 5.286350478578054e-01 1.37782e-11 1.02951e-10 3 -1.673247435779866e+00 -1.673247435783865e+00 3.99858e-12 8.09373e-11 ----------------------------------------------------------------------------------------------------- 27 Cu 1 1.101701521206117e+00 1.101701521197229e+00 8.88889e-12 2.39031e-10 2 -3.785365055970706e+00 -3.785365055972310e+00 1.60449e-12 1.59949e-10 3 -3.737559808049021e-02 -3.737559806123057e-02 1.92596e-11 4.29940e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.298601520608098e+00 -2.298601520615647e+00 7.54907e-12 2.02805e-10 2 1.895165896130271e+00 1.895165896127359e+00 2.91234e-12 9.48104e-11 3 1.867007691799300e-01 1.867007691635631e-01 1.63669e-11 6.09360e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.007782734551810e+00 -1.007782734529213e+00 2.25968e-11 2.93856e-09 2 -1.448350001028980e+00 -1.448350001012203e+00 1.67768e-11 3.49587e-09 * 3 4.231351821890015e-01 4.231351821984197e-01 9.41824e-12 1.31721e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -3.262269593051210e-02 -3.262269594576791e-02 1.52558e-11 2.51767e-09 2 9.887245322972767e-01 9.887245323730751e-01 7.57984e-11 8.33595e-11 3 -1.451395133790682e+00 -1.451395133784292e+00 6.39000e-12 7.79656e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 6.891647652897113e-01 6.891647653688038e-01 7.90925e-11 1.14389e-10 2 -2.129113672358711e+00 -2.129113672386958e+00 2.82467e-11 8.49356e-11 3 1.308568640967649e+00 1.308568640922808e+00 4.48412e-11 2.36802e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 7.590233598846665e-01 7.590233598953993e-01 1.07327e-11 4.56443e-10 2 1.265221154006676e+00 1.265221153998973e+00 7.70295e-12 9.11440e-10 3 1.260431857707591e+00 1.260431857685596e+00 2.19955e-11 3.57933e-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 = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 1.35151e-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 = N | a0 = 8.375 | (Configuration in file "config-N.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 N 1 -1.900000391284013e-02 -1.900000391272126e-02 1.18874e-13 4.81145e-12 2 -1.731018654982953e-02 -1.731018654861756e-02 1.21196e-12 1.04247e-11 3 -1.295636335279559e-02 -1.295636335405064e-02 1.25505e-12 2.37618e-12 ----------------------------------------------------------------------------------------------------- 2 N 1 -1.440169533925520e-02 -1.440169533844882e-02 8.06384e-13 2.91910e-12 2 -5.142986481352697e-03 -5.142986479808319e-03 1.54438e-12 1.72947e-12 3 -3.719611520664223e-02 -3.719611520540455e-02 1.23768e-12 3.68646e-12 ----------------------------------------------------------------------------------------------------- 3 N 1 -9.621198552396640e-04 -9.621198546816982e-04 5.57966e-13 5.89079e-12 2 -4.651460196428079e-02 -4.651460196308855e-02 1.19224e-12 9.46765e-12 3 1.399950913551147e-03 1.399950912891469e-03 6.59678e-13 3.89601e-12 ----------------------------------------------------------------------------------------------------- 4 N 1 -4.879908358878114e-02 -4.879908358959592e-02 8.14786e-13 3.96509e-12 2 5.411666954905289e-03 5.411666955635255e-03 7.29966e-13 1.14724e-11 3 -1.894348543021951e-02 -1.894348543025726e-02 3.77511e-14 6.17907e-12 ----------------------------------------------------------------------------------------------------- 5 N 1 5.565613115369825e-03 5.565613114970681e-03 3.99144e-13 6.48498e-12 2 -4.358615247172513e-02 -4.358615247207299e-02 3.47861e-13 3.02367e-10 * 3 -3.566877981177052e-02 -3.566877981220083e-02 4.30302e-13 4.13809e-12 ----------------------------------------------------------------------------------------------------- 6 N 1 3.712280844171954e-02 3.712280844072662e-02 9.92928e-13 1.03590e-12 2 5.239526616420027e-05 5.239526445989178e-05 1.70431e-12 3.23603e-12 3 -3.203020717097557e-02 -3.203020717107740e-02 1.01835e-13 5.61465e-12 ----------------------------------------------------------------------------------------------------- 7 N 1 2.024656958984589e-02 2.024656958955031e-02 2.95583e-13 2.23066e-12 2 -1.705702196951880e-02 -1.705702196967884e-02 1.60039e-13 1.74970e-12 3 7.873711630781604e-03 7.873711631669127e-03 8.87523e-13 2.65393e-12 ----------------------------------------------------------------------------------------------------- 8 N 1 -1.087857276099092e-02 -1.087857276035518e-02 6.35741e-13 2.63924e-11 2 -4.419052658925309e-03 -4.419052659327917e-03 4.02608e-13 2.90192e-12 3 -1.618545341239630e-02 -1.618545341044708e-02 1.94921e-12 2.46087e-10 * ----------------------------------------------------------------------------------------------------- 9 N 1 -2.491334578568627e-02 -2.491334578570337e-02 1.70974e-14 8.81212e-13 2 1.066403439658049e-02 1.066403439760612e-02 1.02562e-12 9.57638e-11 * 3 -1.599692630332051e-02 -1.599692630339736e-02 7.68517e-14 4.68887e-11 * ----------------------------------------------------------------------------------------------------- 10 N 1 7.970814668368771e-03 7.970814668822873e-03 4.54102e-13 1.68394e-12 2 2.195009553535585e-02 2.195009553559355e-02 2.37695e-13 1.62130e-12 3 -3.944832245611658e-02 -3.944832245620691e-02 9.03305e-14 1.12241e-11 ----------------------------------------------------------------------------------------------------- 11 N 1 -6.662007531133893e-03 -6.662007531499824e-03 3.65931e-13 4.04068e-12 2 7.584123601503371e-03 7.584123601463652e-03 3.97191e-14 4.17895e-11 * 3 -2.657357143050532e-02 -2.657357143042075e-02 8.45747e-14 2.54770e-11 ----------------------------------------------------------------------------------------------------- 12 N 1 -2.971001701718925e-02 -2.971001701648070e-02 7.08548e-13 2.51051e-12 2 1.839199695029613e-02 1.839199695032176e-02 2.56288e-14 3.32331e-13 3 1.734357857120603e-02 1.734357857135552e-02 1.49495e-13 6.50750e-12 ----------------------------------------------------------------------------------------------------- 13 N 1 1.042696091571107e-02 1.042696091585481e-02 1.43746e-13 1.79309e-12 2 6.602369606398072e-03 6.602369606357318e-03 4.07539e-14 9.27265e-12 3 -2.876076698017809e-02 -2.876076698056275e-02 3.84654e-13 6.28437e-11 * ----------------------------------------------------------------------------------------------------- 14 N 1 1.247031390514428e-02 1.247031390496418e-02 1.80102e-13 1.47700e-11 2 1.856915157739834e-02 1.856915157744020e-02 4.18554e-14 5.24077e-13 3 -1.390574057454671e-02 -1.390574057440052e-02 1.46189e-13 1.51878e-12 ----------------------------------------------------------------------------------------------------- 15 N 1 4.894403646069269e-02 4.894403646064888e-02 4.38052e-14 6.57777e-12 2 1.817386483184751e-02 1.817386483120367e-02 6.43839e-13 5.35704e-12 3 -2.838161287671051e-03 -2.838161287756049e-03 8.49975e-14 5.42899e-12 ----------------------------------------------------------------------------------------------------- 16 N 1 -9.898123681184746e-03 -9.898123681548205e-03 3.63459e-13 6.52906e-12 2 2.205337768208256e-02 2.205337768218393e-02 1.01363e-13 1.12214e-11 3 -2.771857087385316e-03 -2.771857087316203e-03 6.91127e-14 7.30114e-12 ----------------------------------------------------------------------------------------------------- 17 N 1 -2.418622495107620e-02 -2.418622495158893e-02 5.12729e-13 1.41367e-12 2 -1.910606947481597e-02 -1.910606947457778e-02 2.38188e-13 6.92463e-13 3 -1.662899553229361e-03 -1.662899553004790e-03 2.24571e-13 5.31923e-12 ----------------------------------------------------------------------------------------------------- 18 N 1 -1.673795113514542e-03 -1.673795112088530e-03 1.42601e-12 9.09347e-12 2 -1.962683986020113e-02 -1.962683985981097e-02 3.90160e-13 8.01050e-12 3 6.081071100961500e-03 6.081071101959225e-03 9.97725e-13 1.08766e-12 ----------------------------------------------------------------------------------------------------- 19 N 1 -5.663874014894986e-04 -5.663874019235676e-04 4.34069e-13 4.00221e-12 2 -2.333574772230973e-02 -2.333574772235304e-02 4.33091e-14 4.03112e-12 3 2.868211199822549e-02 2.868211199828283e-02 5.73395e-14 8.05206e-11 * ----------------------------------------------------------------------------------------------------- 20 N 1 -2.388130015863815e-02 -2.388130015853581e-02 1.02331e-13 2.31424e-12 2 -4.175418714484979e-03 -4.175418714675670e-03 1.90691e-13 4.47176e-11 * 3 2.495340489230410e-02 2.495340489224327e-02 6.08333e-14 2.61532e-12 ----------------------------------------------------------------------------------------------------- 21 N 1 -5.391329996041622e-03 -5.391329995480146e-03 5.61476e-13 2.30557e-12 2 -5.065720990229488e-02 -5.065720990228167e-02 1.32047e-14 2.62829e-12 3 1.144188211427833e-02 1.144188211361159e-02 6.66748e-13 1.06440e-12 ----------------------------------------------------------------------------------------------------- 22 N 1 5.979221461484539e-02 5.979221461464807e-02 1.97321e-13 4.41808e-11 * 2 5.189487003989270e-04 5.189486989429384e-04 1.45599e-12 4.87450e-12 3 3.890214715939029e-03 3.890214714112524e-03 1.82650e-12 6.33884e-12 ----------------------------------------------------------------------------------------------------- 23 N 1 1.967150660213200e-02 1.967150660201538e-02 1.16619e-13 5.24716e-13 2 -1.968697854433401e-02 -1.968697854320746e-02 1.12655e-12 9.14362e-13 3 2.336690569287967e-02 2.336690569223506e-02 6.44609e-13 6.98060e-12 ----------------------------------------------------------------------------------------------------- 24 N 1 -1.755064914560923e-02 -1.755064914497515e-02 6.34076e-13 1.86678e-12 2 -1.402721868859118e-03 -1.402721867338492e-03 1.52063e-12 1.73301e-12 3 3.431139805419528e-02 3.431139805412798e-02 6.73003e-14 3.51341e-12 ----------------------------------------------------------------------------------------------------- 25 N 1 -3.947083554667150e-02 -3.947083554609657e-02 5.74929e-13 2.16566e-12 2 -6.504822938992844e-03 -6.504822939330278e-03 3.37434e-13 1.40612e-12 3 3.491725629907711e-03 3.491725630276871e-03 3.69160e-13 1.17118e-11 ----------------------------------------------------------------------------------------------------- 26 N 1 -1.935619509659904e-02 -1.935619509537418e-02 1.22486e-12 4.96036e-12 2 8.134884427011560e-02 8.134884427016753e-02 5.19307e-14 1.32193e-11 3 -6.667023370553493e-03 -6.667023369549315e-03 1.00418e-12 5.30769e-12 ----------------------------------------------------------------------------------------------------- 27 N 1 -3.590142247067742e-02 -3.590142247119110e-02 5.13679e-13 7.73102e-12 2 4.608869078547562e-03 4.608869078095428e-03 4.52134e-13 8.34184e-12 3 8.312738615299559e-02 8.312738615336714e-02 3.71550e-13 3.48080e-12 ----------------------------------------------------------------------------------------------------- 28 N 1 -1.494194301645612e-02 -1.494194301658060e-02 1.24482e-13 5.79910e-12 2 1.705132257537570e-02 1.705132257545402e-02 7.83262e-14 1.25913e-12 3 1.845132075376957e-02 1.845132075373305e-02 3.65194e-14 4.38889e-13 ----------------------------------------------------------------------------------------------------- 29 N 1 5.818389278239717e-02 5.818389278057579e-02 1.82138e-12 1.53371e-11 2 1.658681412307792e-03 1.658681413306147e-03 9.98355e-13 2.90938e-11 3 -2.022458300440633e-02 -2.022458300400383e-02 4.02508e-13 1.18895e-11 ----------------------------------------------------------------------------------------------------- 30 N 1 4.199684075608349e-02 4.199684075753245e-02 1.44896e-12 1.08551e-11 2 3.247753272459084e-02 3.247753272515451e-02 5.63667e-13 5.89658e-12 3 -1.044647086623541e-02 -1.044647086613172e-02 1.03698e-13 1.88108e-12 ----------------------------------------------------------------------------------------------------- 31 N 1 3.791334995234945e-02 3.791334995420367e-02 1.85422e-12 8.00245e-12 2 -2.918197627296282e-03 -2.918197627508943e-03 2.12661e-13 3.63975e-12 3 3.498708679554188e-02 3.498708679541411e-02 1.27773e-13 7.91405e-12 ----------------------------------------------------------------------------------------------------- 32 N 1 -1.215986943558503e-02 -1.215986943586810e-02 2.83069e-13 3.57086e-12 2 1.432673358535294e-02 1.432673358413037e-02 1.22257e-12 8.95615e-12 3 2.287497828241095e-02 2.287497828253979e-02 1.28848e-13 3.35802e-12 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 6, direction = 2: |F_model - F_numer| error = ----------------------- = 3.25279e-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 = Ti | a0 = 4.129507064819336 | (Configuration in file "config-Ti.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ti 1 -1.119951311787201e+00 -1.119951311784909e+00 2.29194e-12 1.81934e-10 2 -3.638750322962508e-01 -3.638750322970189e-01 7.68108e-13 4.76537e-10 3 -5.606800084157126e-01 -5.606800084128493e-01 2.86338e-12 2.08604e-10 ----------------------------------------------------------------------------------------------------- 2 Ti 1 -6.456299689337444e-01 -6.456299689115927e-01 2.21516e-11 5.42347e-11 2 2.081297724105887e+00 2.081297724095003e+00 1.08842e-11 1.34381e-10 3 -2.075986283193309e+00 -2.075986283208142e+00 1.48330e-11 4.61777e-09 * ----------------------------------------------------------------------------------------------------- 3 Ti 1 -1.082808463184114e+00 -1.082808463165420e+00 1.86946e-11 2.24928e-10 2 -8.672357236411878e-01 -8.672357236350102e-01 6.17761e-12 5.40611e-11 3 2.706267498227458e+00 2.706267498243504e+00 1.60454e-11 1.30894e-10 ----------------------------------------------------------------------------------------------------- 4 Ti 1 4.293530055053364e-03 4.293530055541457e-03 4.88093e-13 1.40453e-12 2 -7.162127183564330e-02 -7.162127183023061e-02 5.41270e-12 3.65175e-11 3 -1.348639729182868e+00 -1.348639729189016e+00 6.14842e-12 8.96552e-11 ----------------------------------------------------------------------------------------------------- 5 Ti 1 1.010509238593322e+00 1.010509238591993e+00 1.32938e-12 1.05784e-10 2 -9.749735992855166e-01 -9.749735993449413e-01 5.94247e-11 1.43340e-10 3 -9.981682485376553e-01 -9.981682486067878e-01 6.91325e-11 5.10507e-11 ----------------------------------------------------------------------------------------------------- 6 Ti 1 6.090441662208400e-01 6.090441662241510e-01 3.31102e-12 1.22255e-10 2 -5.021060398192712e-01 -5.021060398171879e-01 2.08322e-12 2.41112e-11 3 2.586682129050030e-01 2.586682129112260e-01 6.22302e-12 4.04063e-11 ----------------------------------------------------------------------------------------------------- 7 Ti 1 6.798324336711374e-01 6.798324336612588e-01 9.87865e-12 2.37580e-09 * 2 -1.327632826199377e-01 -1.327632826981070e-01 7.81694e-11 1.78080e-10 3 3.474427077529288e-01 3.474427077957323e-01 4.28035e-11 1.68583e-10 ----------------------------------------------------------------------------------------------------- 8 Ti 1 7.479913367833080e-01 7.479913367940348e-01 1.07269e-11 1.78408e-10 2 1.488277649515988e+00 1.488277649492752e+00 2.32361e-11 5.20151e-10 3 6.525335823653058e-01 6.525335823190155e-01 4.62903e-11 2.36237e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 -1.795158309865099e-01 -1.795158309931305e-01 6.62062e-12 9.03745e-11 2 -1.230745454199679e+00 -1.230745454192387e+00 7.29150e-12 8.83509e-11 3 -1.867644829672722e-01 -1.867644829414735e-01 2.57987e-11 3.58477e-11 ----------------------------------------------------------------------------------------------------- 10 Ti 1 9.793170971567075e-01 9.793170971562899e-01 4.17555e-13 1.86038e-11 2 4.982197556078481e-01 4.982197556267887e-01 1.89406e-11 4.30511e-10 3 -9.972886837198226e-01 -9.972886837213314e-01 1.50879e-12 1.67654e-11 ----------------------------------------------------------------------------------------------------- 11 Ti 1 -6.183200592510527e-01 -6.183200593579061e-01 1.06853e-10 1.83653e-10 2 -7.620070901641945e-01 -7.620070901328493e-01 3.13453e-11 2.96990e-11 3 4.485044330186515e-01 4.485044330004589e-01 1.81926e-11 1.33760e-09 ----------------------------------------------------------------------------------------------------- 12 Ti 1 -1.239838796090983e+00 -1.239838796091835e+00 8.52651e-13 2.92125e-10 2 3.566410815173848e-01 3.566410815249441e-01 7.55929e-12 7.80402e-11 3 7.646059651021918e-01 7.646059651830842e-01 8.08924e-11 2.16498e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 6.207964486612462e-01 6.207964486385703e-01 2.26759e-11 9.84913e-11 2 9.815860361254434e-01 9.815860361257358e-01 2.92433e-13 3.41558e-09 * 3 1.253292963744496e+00 1.253292963761658e+00 1.71620e-11 7.55423e-10 ----------------------------------------------------------------------------------------------------- 14 Ti 1 5.044603471664812e-02 5.044603471425498e-02 2.39314e-12 5.76972e-11 2 2.279105041445139e-01 2.279105041291611e-01 1.53528e-11 3.12816e-10 3 -1.169040883411685e-01 -1.169040883646979e-01 2.35294e-11 1.19787e-10 ----------------------------------------------------------------------------------------------------- 15 Ti 1 -9.521493083731617e-01 -9.521493083671373e-01 6.02440e-12 1.45752e-09 2 8.607925790417495e-02 8.607925788577495e-02 1.84000e-11 4.33348e-10 3 -1.377216390707708e+00 -1.377216390692618e+00 1.50902e-11 3.26668e-10 ----------------------------------------------------------------------------------------------------- 16 Ti 1 -1.977728909079802e+00 -1.977728909156437e+00 7.66349e-11 3.99111e-10 2 -5.586853199711098e-01 -5.586853200394217e-01 6.83119e-11 5.16623e-10 3 -1.802056435671997e+00 -1.802056435626526e+00 4.54705e-11 1.11738e-09 ----------------------------------------------------------------------------------------------------- 17 Ti 1 2.542774761084894e-01 2.542774760878604e-01 2.06290e-11 4.88745e-10 2 -3.623493434480528e-01 -3.623493434161927e-01 3.18601e-11 4.87751e-10 3 4.453970361853281e-01 4.453970361192957e-01 6.60324e-11 5.44723e-11 ----------------------------------------------------------------------------------------------------- 18 Ti 1 -2.524268646370290e+00 -2.524268646416414e+00 4.61235e-11 1.14986e-10 2 -2.507793891275781e-01 -2.507793891405150e-01 1.29368e-11 4.89569e-10 3 -1.413622173423882e+00 -1.413622173398440e+00 2.54419e-11 5.43710e-10 ----------------------------------------------------------------------------------------------------- 19 Ti 1 -5.760024955237256e-01 -5.760024954214287e-01 1.02297e-10 2.87436e-10 2 -3.936311176006927e-01 -3.936311175825678e-01 1.81249e-11 2.02333e-10 3 1.620293315089579e-01 1.620293314879514e-01 2.10065e-11 1.94218e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 1.312758498674189e-01 1.312758498741461e-01 6.72729e-12 1.41200e-10 2 -9.993572214119064e-01 -9.993572213319207e-01 7.99857e-11 4.01701e-10 3 1.296692277313851e+00 1.296692277415614e+00 1.01763e-10 2.30801e-10 ----------------------------------------------------------------------------------------------------- 21 Ti 1 3.184833347927981e-01 3.184833347778219e-01 1.49761e-11 1.25596e-09 2 4.553792310980743e-01 4.553792311369995e-01 3.89252e-11 1.19797e-10 3 -1.265581736399097e-01 -1.265581736901242e-01 5.02145e-11 2.86628e-10 ----------------------------------------------------------------------------------------------------- 22 Ti 1 -1.332445013049800e+00 -1.332445013115364e+00 6.55638e-11 2.29848e-10 2 -1.293704437960450e+00 -1.293704437984470e+00 2.40199e-11 2.79256e-10 3 6.115250323003054e-01 6.115250322885822e-01 1.17232e-11 1.18946e-10 ----------------------------------------------------------------------------------------------------- 23 Ti 1 3.068076827702037e-01 3.068076827705004e-01 2.96707e-13 1.07808e-10 2 1.811864601249459e-02 1.811864610514243e-02 9.26478e-11 1.38227e-09 3 -2.503268031388904e-01 -2.503268031205985e-01 1.82919e-11 2.35958e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 2.041624835497847e+00 2.041624835522253e+00 2.44058e-11 9.44768e-10 2 5.958270714945391e-02 5.958270722313919e-02 7.36853e-11 1.82400e-11 3 1.553998429263467e+00 1.553998429331473e+00 6.80060e-11 2.26341e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 7.591948957782235e-01 7.591948957804469e-01 2.22333e-12 2.29490e-10 2 8.396317608344900e-01 8.396317608440221e-01 9.53215e-12 4.90193e-10 3 -1.395322499304037e+00 -1.395322499387411e+00 8.33740e-11 1.65564e-10 ----------------------------------------------------------------------------------------------------- 26 Ti 1 9.429843542944474e-01 9.429843542939760e-01 4.71401e-13 1.09676e-10 2 -1.067428427729320e-01 -1.067428427873661e-01 1.44341e-11 1.60600e-09 3 9.438355588133646e-01 9.438355587947773e-01 1.85872e-11 2.18674e-10 ----------------------------------------------------------------------------------------------------- 27 Ti 1 1.100401347154899e+00 1.100401347117411e+00 3.74878e-11 5.02357e-09 * 2 -9.733823934766459e-01 -9.733823934825215e-01 5.87563e-12 8.00223e-11 3 -1.443229759030439e+00 -1.443229759032650e+00 2.21023e-12 1.96151e-10 ----------------------------------------------------------------------------------------------------- 28 Ti 1 -9.247344584752004e-01 -9.247344584799791e-01 4.77873e-12 2.33697e-09 * 2 1.182422692788710e+00 1.182422692764158e+00 2.45526e-11 5.84754e-11 3 3.324231099439983e-01 3.324231099506402e-01 6.64196e-12 1.63028e-09 * ----------------------------------------------------------------------------------------------------- 29 Ti 1 5.848540273014584e-01 5.848540272806746e-01 2.07838e-11 8.47785e-10 2 3.893908936499177e-01 3.893908936986032e-01 4.86854e-11 2.46235e-10 3 6.824304020179086e-01 6.824304019979223e-01 1.99863e-11 1.27684e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 1.588977081237848e+00 1.588977081238042e+00 1.94733e-13 4.31597e-11 2 3.989047137410393e-01 3.989047137560550e-01 1.50157e-11 2.21297e-10 3 2.562105235780526e+00 2.562105235877759e+00 9.72324e-11 3.65278e-10 ----------------------------------------------------------------------------------------------------- 31 Ti 1 -1.335677814023584e-02 -1.335677813108027e-02 9.15557e-12 1.82140e-11 2 6.574170363886466e-01 6.574170363776112e-01 1.10354e-11 9.84732e-11 3 -4.892600386657946e-01 -4.892600386676065e-01 1.81194e-12 2.15603e-10 ----------------------------------------------------------------------------------------------------- 32 Ti 1 4.556388685839263e-01 4.556388686116741e-01 2.77478e-11 4.38927e-09 * 2 1.230998690469803e-01 1.230998690299580e-01 1.70224e-11 1.64522e-09 * 3 -4.397279783032743e-01 -4.397279783287918e-01 2.55175e-11 1.20289e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 23, direction = 2: |F_model - F_numer| error = ----------------------- = 5.11340e-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 N Ti | a0 = 3.6901999577307523 | (Configuration in file "config-CuNTi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 2.545731518570569e+00 2.545731518591724e+00 2.11551e-11 1.54428e-10 2 7.110861152122518e-01 7.110861152495310e-01 3.72792e-11 1.56557e-10 3 9.895563787336348e-01 9.895563787332876e-01 3.47167e-13 3.75338e-10 ----------------------------------------------------------------------------------------------------- 2 N 1 -2.304560355954923e+00 -2.304560355972026e+00 1.71028e-11 1.08182e-10 2 1.466267286714376e+00 1.466267286724029e+00 9.65206e-12 2.18914e-10 3 -1.732375772423143e+00 -1.732375772414503e+00 8.64020e-12 9.28591e-12 ----------------------------------------------------------------------------------------------------- 3 N 1 -2.379767809960243e+00 -2.379767810009668e+00 4.94254e-11 2.00938e-10 2 -1.534783949345354e+00 -1.534783949372335e+00 2.69809e-11 5.31464e-10 3 -4.375734147160536e+00 -4.375734147163979e+00 3.44347e-12 1.30826e-10 ----------------------------------------------------------------------------------------------------- 4 Ti 1 4.402901400795797e+00 4.402901400807228e+00 1.14317e-11 1.10095e-10 2 -2.995299367132455e+00 -2.995299367149081e+00 1.66254e-11 4.08525e-10 3 2.287282023459690e+00 2.287282023434595e+00 2.50950e-11 1.34122e-10 ----------------------------------------------------------------------------------------------------- 5 Ti 1 -1.896276191608775e+00 -1.896276191615920e+00 7.14495e-12 1.45403e-09 * 2 4.002516691947987e+00 4.002516691955540e+00 7.55307e-12 1.58292e-10 3 4.418651808854166e+00 4.418651808844595e+00 9.57012e-12 1.27829e-10 ----------------------------------------------------------------------------------------------------- 6 N 1 2.656003661009146e+00 2.656003660998659e+00 1.04876e-11 5.12749e-09 * 2 3.679451084084152e-02 3.679451087402714e-02 3.31856e-11 5.87802e-09 * 3 -1.821199080952044e+00 -1.821199080932433e+00 1.96116e-11 6.25502e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -1.709839473795387e+00 -1.709839473802418e+00 7.03104e-12 7.48630e-11 2 2.525479923370469e+00 2.525479923374920e+00 4.45155e-12 1.64376e-09 * 3 -1.133652423895069e+00 -1.133652423915601e+00 2.05316e-11 7.49047e-11 ----------------------------------------------------------------------------------------------------- 8 N 1 4.753190638033754e+00 4.753190638028011e+00 5.74296e-12 1.18758e-08 * 2 -4.250969224624733e+00 -4.250969224621041e+00 3.69127e-12 2.39657e-10 3 -2.431297448873446e+00 -2.431297448908230e+00 3.47842e-11 2.44485e-10 ----------------------------------------------------------------------------------------------------- 9 Ti 1 1.457152048927067e+00 1.457152048935424e+00 8.35731e-12 5.95215e-09 * 2 5.313334020971889e-01 5.313334021335796e-01 3.63907e-11 1.22853e-10 3 -1.483549173849531e+00 -1.483549173844231e+00 5.29998e-12 2.05862e-10 ----------------------------------------------------------------------------------------------------- 10 Ti 1 -4.922041704255391e+00 -4.922041704257548e+00 2.15650e-12 4.68967e-11 2 3.989771028200433e+00 3.989771028194624e+00 5.80958e-12 1.89670e-10 3 1.451881069666453e+00 1.451881069664582e+00 1.87050e-12 1.93263e-11 ----------------------------------------------------------------------------------------------------- 11 N 1 -5.550605116278037e+00 -5.550605116291042e+00 1.30047e-11 1.89865e-10 2 3.867454284520041e+00 3.867454284515169e+00 4.87210e-12 5.49300e-09 * 3 3.345963979980855e-01 3.345963980153295e-01 1.72440e-11 5.23569e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 2.199363857062131e+00 2.199363857044685e+00 1.74456e-11 4.89058e-11 2 -3.456041884137088e-01 -3.456041884163696e-01 2.66087e-12 9.01622e-11 3 -1.426551396326253e+00 -1.426551396329998e+00 3.74434e-12 2.28045e-10 ----------------------------------------------------------------------------------------------------- 13 Ti 1 4.037075728462401e+00 4.037075728443422e+00 1.89795e-11 2.43896e-10 2 -6.029922150502786e+00 -6.029922150515357e+00 1.25704e-11 1.77530e-10 3 1.716076916641501e+00 1.716076916637908e+00 3.59268e-12 1.77975e-10 ----------------------------------------------------------------------------------------------------- 14 N 1 -1.886925396993213e+00 -1.886925397000627e+00 7.41407e-12 6.90292e-11 2 -2.482528462182111e+00 -2.482528462191614e+00 9.50351e-12 4.60749e-10 3 2.217306595311023e+00 2.217306595309267e+00 1.75637e-12 2.03375e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 1.227943674970354e+00 1.227943675000773e+00 3.04188e-11 1.74834e-10 2 -3.083823309193952e+00 -3.083823309192422e+00 1.53033e-12 3.05106e-10 3 -3.491541563369013e+00 -3.491541563374257e+00 5.24425e-12 7.89417e-11 ----------------------------------------------------------------------------------------------------- 16 Cu 1 -3.259166338496887e+00 -3.259166338467942e+00 2.89453e-11 2.02478e-10 2 2.377104518897398e+00 2.377104518872810e+00 2.45879e-11 1.03737e-10 3 -7.446988180117300e-01 -7.446988180433075e-01 3.15775e-11 1.96357e-10 ----------------------------------------------------------------------------------------------------- 17 N 1 -1.626790849507059e+00 -1.626790849508255e+00 1.19660e-12 2.07863e-10 2 1.276830877729371e+00 1.276830877713560e+00 1.58116e-11 1.65334e-10 3 2.046017190502326e+00 2.046017190498482e+00 3.84448e-12 6.52355e-10 ----------------------------------------------------------------------------------------------------- 18 N 1 -2.844689839631666e+00 -2.844689839617491e+00 1.41744e-11 3.78489e-10 2 2.463402549532763e+00 2.463402549514967e+00 1.77964e-11 3.38337e-10 3 4.529360615198178e+00 4.529360615236993e+00 3.88152e-11 1.22439e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -3.958327407360137e-01 -3.958327407344382e-01 1.57552e-12 8.05238e-11 2 1.331790795384947e-02 1.331790795420918e-02 3.59709e-13 5.40052e-10 3 -8.977962900557240e-01 -8.977962900728501e-01 1.71261e-11 1.99020e-10 ----------------------------------------------------------------------------------------------------- 20 Ti 1 7.184689343640071e-01 7.184689343312447e-01 3.27623e-11 1.69013e-09 * 2 -3.532915805292363e+00 -3.532915805302506e+00 1.01430e-11 3.23048e-11 3 -8.336907080973146e-01 -8.336907080860277e-01 1.12869e-11 2.43762e-10 ----------------------------------------------------------------------------------------------------- 21 N 1 2.162716201073796e+00 2.162716201093855e+00 2.00586e-11 1.35176e-10 2 1.017053587074987e+00 1.017053587028391e+00 4.65963e-11 3.78233e-11 3 3.571826764083849e+00 3.571826764101619e+00 1.77698e-11 2.58504e-10 ----------------------------------------------------------------------------------------------------- 22 Cu 1 -6.870662955349454e-01 -6.870662955216464e-01 1.32989e-11 4.32717e-10 2 -9.647831396905840e-02 -9.647831396399928e-02 5.05912e-12 4.93426e-11 3 1.061380839299437e-01 1.061380839131582e-01 1.67854e-11 1.17345e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -2.105285936846438e-02 -2.105285939634095e-02 2.78766e-11 4.36866e-09 * 2 1.116889348114403e-01 1.116889348127911e-01 1.35079e-12 1.19655e-10 3 -4.303445752445446e-01 -4.303445752795084e-01 3.49638e-11 1.19315e-10 ----------------------------------------------------------------------------------------------------- 24 Ti 1 -7.418696934648618e-01 -7.418696934486011e-01 1.62607e-11 8.98902e-11 2 3.218101948097344e-01 3.218101948104728e-01 7.38409e-13 4.18843e-10 3 -2.100263982578459e+00 -2.100263982594386e+00 1.59264e-11 2.36268e-10 ----------------------------------------------------------------------------------------------------- 25 Ti 1 -8.715110203580332e-01 -8.715110203998657e-01 4.18325e-11 9.03853e-11 2 8.334211890812683e-01 8.334211890085990e-01 7.26693e-11 2.68329e-10 3 -3.072032152113259e+00 -3.072032152118800e+00 5.54090e-12 3.81053e-10 ----------------------------------------------------------------------------------------------------- 26 Ti 1 -1.473855542953320e+00 -1.473855542942912e+00 1.04086e-11 1.50612e-10 2 2.243223531779989e+00 2.243223531766334e+00 1.36544e-11 1.54134e-11 3 -2.754891743097989e+00 -2.754891743102495e+00 4.50617e-12 5.62441e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 8.792905464136497e-01 8.792905464667249e-01 5.30752e-11 3.75601e-10 2 2.307313276019114e-01 2.307313276031090e-01 1.19760e-12 2.28055e-10 3 3.786115031273202e+00 3.786115031274204e+00 1.00231e-12 8.52873e-11 ----------------------------------------------------------------------------------------------------- 28 N 1 2.273316905579659e+00 2.273316905578769e+00 8.89511e-13 4.12426e-10 2 -2.221002797063762e+00 -2.221002797037566e+00 2.61959e-11 1.75206e-09 * 3 -1.528538017760275e+00 -1.528538017745853e+00 1.44229e-11 1.17491e-09 ----------------------------------------------------------------------------------------------------- 29 Cu 1 7.470350255274899e-01 7.470350255145162e-01 1.29737e-11 2.31554e-09 * 2 -1.787616286348074e+00 -1.787616286375935e+00 2.78610e-11 4.58383e-10 3 -8.946509715736366e-01 -8.946509716549210e-01 8.12844e-11 1.41952e-10 ----------------------------------------------------------------------------------------------------- 30 Ti 1 1.737088481338251e+00 1.737088481322695e+00 1.55564e-11 5.42588e-11 2 2.773006560918143e-01 2.773006561118280e-01 2.00138e-11 2.62569e-10 3 4.127781104796537e+00 4.127781104815032e+00 1.84945e-11 2.49222e-10 ----------------------------------------------------------------------------------------------------- 31 N 1 -1.266908361650489e+00 -1.266908361630853e+00 1.96356e-11 9.23526e-11 2 1.460689041593072e-02 1.460689042843966e-02 1.25089e-11 1.75973e-10 3 -1.520718107751730e+00 -1.520718107748992e+00 2.73714e-12 1.83683e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 2.041480968419640e+00 2.041480968498468e+00 7.88285e-11 1.00254e-10 2 4.974844538431239e-02 4.974844538459713e-02 2.84744e-13 1.55987e-09 * 3 1.090936392685110e+00 1.090936392679427e+00 5.68279e-12 9.53184e-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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 8.56373e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.25279e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 3.25279e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.