Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: anonymous Generation date: 3Jul2008 Cuh 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 2.00000000000 2.50000000000 -1.01093569404 4S 1 0 0.00 2.00000000000 2.50000000000 0.10000000000 4P 2 1 0.00 2.40000000000 2.60000000000 -0.57220241131 4P 2 1 0.00 2.40000000000 2.60000000000 0.30000000000 3D 3 2 10.00 1.60000000000 2.50000000000 -1.46879656515 3D 3 2 0.00 1.60000000000 2.50000000000 -0.25000000000 0 Version Number Cu Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 12.00000000000 Z valence -130.48598270991 Total energy 19.800 0.000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1199 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 10.00 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-3.73381446862E+00 -3.85235613896E+00 -3.97399982865E+00 -4.09878316460E+00 -4.22674092735E+00 -4.35790487056E+00 -4.49230310359E+00 -4.62996009668E+00 -4.77089613950E+00 -4.91512688123E+00 -5.06266320666E+00 -5.21351049367E+00 -5.36766840728E+00 -5.52513032114E+00 -5.68588287150E+00 -5.84990545477E+00 -6.01716964830E+00 -6.18763872682E+00 -6.36126701029E+00 -6.53799934462E+00 -6.71777043211E+00 -6.90050415325E+00 -7.08611300070E+00 -7.27449729087E+00 -7.46554449250E+00 -7.65912854966E+00 -7.85510902599E+00 -8.05333044540E+00 -8.25362144934E+00 -8.45579401966E+00 -8.65964271206E+00 -8.86494374728E+00 -9.07145435428E+00 -9.27891174362E+00 -9.48703248366E+00 -9.69551154716E+00 -9.90402162206E+00 -1.01122122151E+01 -1.03197089608E+01 -1.05261128992E+01 -1.07309996593E+01 -1.09339189857E+01 -1.11343939128E+01 -1.13319204215E+01 -1.15259667841E+01 -1.17159732796E+01 -1.19013518305E+01 -1.20814857799E+01 -1.22557298243E+01 -1.24234100468E+01 -1.25838240266E+01 -1.27362412585E+01 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7.77258545172E+00 8.39797623688E+00 8.97806517530E+00 9.50743129018E+00 9.98068497786E+00 1.03925224361E+01 1.07377854801E+01 1.10115267714E+01 1.12090804158E+01 1.13261378719E+01 1.13588289890E+01 1.13038079651E+01 1.11583439307E+01 1.09204157483E+01 1.05888105962E+01 1.01632257427E+01 9.64437287082E+00 9.03437074835E+00 8.33751468719E+00 7.55930455368E+00 6.70620042958E+00 5.78565299290E+00 4.80612718661E+00 3.77711795741E+00 2.70915686451E+00 1.61380823161E+00 5.03653538757E-01 -6.07737291217E-01 -1.70584908463E+00 -2.77528040761E+00 -3.79981968788E+00 -4.76253972114E+00 -5.64591173337E+00 -6.43194008859E+00 -7.10231853780E+00 -7.63860876388E+00 -8.02244172060E+00 -8.23574197053E+00 -8.26097493888E+00 -8.08141648401E+00 -7.68144434096E+00 -7.04684504158E+00 -6.16518159395E+00 -5.02575890652E+00 -3.62365501357E+00 -1.92437207811E+00 -2.11143328544E-01 2.24608691630E-02 -7.34368698072E-04 1.53070906668E-03 1.27173114256E-03 1.26318185169E-03 1.22998716269E-03 1.19942343252E-03 1.16879201957E-03 1.13836812961E-03 1.10813763013E-03 1.60 2.50 3D 9 Number of nonzero Dij 1 1 3.93898412183E-01 1 2 3.30216670250E-01 2 2 2.82151609815E-01 3 3 1.10531612910E-01 3 4 1.08554094889E-01 4 4 1.09854983601E-01 5 5 4.40615254852E+00 5 6 -6.96891808401E-01 6 6 2.51074058087E+00 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -2.39648856435E-01 Q_int -4.30258336095E-10 -4.41150377724E-10 -4.52318152700E-10 -4.63768641245E-10 -4.75509000288E-10 -4.87546567934E-10 -4.99888868056E-10 -5.12543614993E-10 -5.25518718373E-10 -5.38822288059E-10 -5.52462639214E-10 -5.66448297502E-10 -5.80788004415E-10 -5.95490722737E-10 -6.10565642144E-10 -6.26022184952E-10 -6.41870012004E-10 -6.58119028708E-10 -6.74779391226E-10 -6.91861512830E-10 -7.09376070400E-10 -7.27334011105E-10 -7.45746559243E-10 -7.64625223255E-10 -7.83981802921E-10 -8.03828396734E-10 -8.24177409460E-10 -8.45041559895E-10 -8.66433888811E-10 -8.88367767112E-10 -9.10856904184E-10 -9.33915356470E-10 -9.57557536254E-10 -9.81798220668E-10 -1.00665256093E-09 -1.03213609181E-09 -1.05826474134E-09 -1.08505484078E-09 -1.11252313482E-09 -1.14068679202E-09 -1.16956341561E-09 -1.19917105440E-09 -1.22952821413E-09 -1.26065386901E-09 -1.29256747360E-09 -1.32528897494E-09 -1.35883882502E-09 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