Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: Matteo Calandra Generation date: 20May2009 Co 1 The Pseudo was generated with a Scalar-Relativistic Calculation -1 1.7000000E+00 L component and cutoff radius for Local Potential nl pn l occ Rcut Rcut US E pseu 4S 1 0 1.00 2.20000000000 2.50000000000 -0.95191539680 4S 1 0 0.00 2.20000000000 2.50000000000 0.10000000000 4P 2 1 0.00 2.40000000000 2.60000000000 -0.55791025427 4P 2 1 0.00 2.40000000000 2.60000000000 0.05000000000 3D 3 2 8.00 1.50000000000 2.10000000000 -1.33429566077 3D 3 2 0.00 1.50000000000 2.10000000000 0.05000000000 0 Version Number Co Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 10.00000000000 Z valence -87.76326482803 Total energy 26.432 0.000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1193 Number of points in mesh 6 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 1.00 5S 0 0.00 4P 1 0.00 5P 1 0.00 3D 2 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1.27854510972E+00 1.50702758434E+00 1.73995457953E+00 1.97657478597E+00 2.21605331311E+00 2.45746930033E+00 2.69981398356E+00 2.94198931111E+00 3.18280715649E+00 3.42098924968E+00 3.65516792211E+00 3.88388772593E+00 4.10560807405E+00 4.31870696530E+00 4.52148592512E+00 4.71217625624E+00 4.88894669349E+00 5.04991259092E+00 5.19314671034E+00 5.31669170772E+00 5.41857443142E+00 5.49682203996E+00 5.54948007838E+00 5.57463247238E+00 5.57042353445E+00 5.53508193655E+00 5.46694664209E+00 5.36449474162E+00 5.22637110917E+00 5.05141974037E+00 4.83871664077E+00 4.58760402853E+00 4.29772562490E+00 3.96906272997E+00 3.60197072037E+00 3.19721560811E+00 2.75601015066E+00 2.28004906700E+00 1.77154274726E+00 1.23324887447E+00 6.68501281752E-01 8.12353335148E-02 -5.23990919034E-01 -1.14198060169E+00 -1.76688773581E+00 -2.39221363188E+00 -3.01081085554E+00 -3.61489559988E+00 -4.19606934774E+00 -4.74517882429E+00 -5.25197497607E+00 -5.70583072580E+00 -6.09602024851E+00 -6.41184483542E+00 -6.64277445075E+00 -6.77860524407E+00 -6.80963307761E+00 -6.72684282666E+00 -6.52211294306E+00 -6.18843433899E+00 -5.72014259805E+00 -5.11315858615E+00 -4.36526580633E+00 -3.47612366386E+00 -2.44990797567E+00 -1.27245095204E+00 -1.36099676832E-01 1.51224339303E-02 1.04453554955E-04 1.56826982565E-03 1.39808014921E-03 1.38994016853E-03 1.36576351976E-03 1.34318834814E-03 1.32045024355E-03 1.29770800495E-03 1.27493286632E-03 1.50 2.10 3D 9 Number of nonzero Dij 1 1 4.29776622171E-01 1 2 3.71426744444E-01 2 2 3.25932949986E-01 3 3 1.32027584434E-01 3 4 1.34361478419E-01 4 4 1.37519656200E-01 5 5 3.88754490748E+00 5 6 -4.92667238270E-02 6 6 2.86456106800E+00 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -1.91117609213E-01 Q_int -3.28006007712E-10 -3.36309519326E-10 -3.44823235338E-10 -3.53552477096E-10 -3.62502700661E-10 -3.71679500214E-10 -3.81088611554E-10 -3.90735915681E-10 -4.00627442475E-10 -4.10769374461E-10 -4.21168050678E-10 -4.31829970636E-10 -4.42761798382E-10 -4.53970366665E-10 -4.65462681205E-10 -4.77245925072E-10 -4.89327463177E-10 -5.01714846875E-10 -5.14415818684E-10 -5.27438317125E-10 -5.40790481683E-10 -5.54480657895E-10 -5.68517402568E-10 -5.82909489123E-10 -5.97665913084E-10 -6.12795897695E-10 -6.28308899689E-10 -6.44214615198E-10 -6.60522985811E-10 -6.77244204792E-10 -6.94388723445E-10 -7.11967257653E-10 -7.29990794573E-10 -7.48470599502E-10 -7.67418222918E-10 -7.86845507704E-10 -8.06764596545E-10 -8.27187939519E-10 -8.48128301881E-10 -8.69598772040E-10 -8.91612769736E-10 -9.14184054436E-10 -9.37326733928E-10 -9.61055273138E-10 -9.85384503177E-10 -1.01032963061E-09 -1.03590624694E-09 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