Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: anonymous Generation date: 3Jul2008 Cu 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 -0.33879677880 4S 1 0 0.00 2.00000000000 2.50000000000 0.10000000000 4P 2 1 0.00 2.40000000000 2.60000000000 -0.05122609258 4P 2 1 0.00 2.40000000000 2.60000000000 0.30000000000 3D 3 2 10.00 1.60000000000 2.50000000000 -0.37030562688 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 11.00000000000 Z valence -108.00586871048 Total energy 26.865 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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1.70904793807E+01 1.60192421926E+01 1.48791214927E+01 1.36719307714E+01 1.24000691916E+01 1.10665564226E+01 9.67506474977E+00 8.22994768363E+00 6.73626424712E+00 5.19979803640E+00 3.62707012702E+00 2.02534482080E+00 4.02627206801E-01 -1.23234851548E+00 -2.87014104283E+00 -4.50063536702E+00 -6.11308864258E+00 -7.69618955690E+00 -9.23813217383E+00 -1.07267051799E+01 -1.21493973218E+01 -1.34935197374E+01 -1.47463871394E+01 -1.58955660685E+01 -1.69288858444E+01 -1.78345701218E+01 -1.86014247186E+01 -1.92190422053E+01 -1.96780226402E+01 -1.99702095106E+01 -2.00889394715E+01 -2.00293040305E+01 -1.97884207886E+01 -1.93657112628E+01 -1.87631817029E+01 -1.79857026207E+01 -1.70412820430E+01 -1.59413267443E+01 -1.47008849351E+01 -1.33388630987E+01 -1.18782088805E+01 -1.03460511814E+01 -8.77378789673E+00 -7.19711110189E+00 -5.65595898950E+00 -4.19438336950E+00 -2.86032226890E+00 -1.70525848734E+00 -7.83829885854E-01 -1.52635875023E-01 1.24528881323E-01 3.53613839096E-02 -3.59883810231E-03 2.65766116434E-04 -1.15468923818E-04 -7.57696371046E-05 -7.78205098139E-05 -7.57507599925E-05 -7.41099078031E-05 -7.24485907507E-05 -7.08128147419E-05 -6.91998087594E-05 1.60 2.50 3D 9 Number of nonzero Dij 1 1 2.93921904728E-01 1 2 3.09661080913E-01 2 2 3.26487357356E-01 3 3 4.22864642879E-02 3 4 6.94203994843E-02 4 4 1.14134662061E-01 5 5 4.04491857471E+00 5 6 2.23787753234E+00 6 6 1.23082612492E+00 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -1.29447663035E-01 Q_int -2.01578873217E-10 -2.06681866685E-10 -2.11914043049E-10 -2.17278672587E-10 -2.22779108369E-10 -2.28418788346E-10 -2.34201237500E-10 -2.40130070052E-10 -2.46208991714E-10 -2.52441802011E-10 -2.58832396651E-10 -2.65384769965E-10 -2.72103017399E-10 -2.78991338076E-10 -2.86054037421E-10 -2.93295529851E-10 -3.00720341535E-10 -3.08333113221E-10 -3.16138603139E-10 -3.24141689976E-10 -3.32347375920E-10 -3.40760789792E-10 -3.49387190250E-10 -3.58231969076E-10 -3.67300654543E-10 -3.76598914875E-10 -3.86132561788E-10 -3.95907554121E-10 -4.05930001563E-10 -4.16206168470E-10 -4.26742477780E-10 -4.37545515029E-10 -4.48622032468E-10 -4.59978953281E-10 -4.71623375912E-10 -4.83562578506E-10 -4.95804023451E-10 -5.08355362050E-10 -5.21224439298E-10 -5.34419298786E-10 -5.47948187733E-10 -5.61819562133E-10 -5.76042092047E-10 -5.90624667019E-10 -6.05576401633E-10 -6.20906641210E-10 -6.36624967650E-10 -6.52741205416E-10 -6.69265427683E-10 -6.86207962627E-10 -7.03579399884E-10 -7.21390597168E-10 -7.39652687057E-10 -7.58377083951E-10 -7.77575491208E-10 -7.97259908457E-10 -8.17442639100E-10 -8.38136298001E-10 -8.59353819368E-10 -8.81108464845E-10 -9.03413831792E-10 -9.26283861790E-10 -9.49732849352E-10 -9.73775450859E-10 -9.98426693718E-10 -1.02370198576E-09 -1.04961712486E-09 -1.07618830883E-09 -1.10343214552E-09 -1.13136566322E-09 -1.16000632129E-09 -1.18937202106E-09 -1.21948111705E-09 -1.25035242844E-09 -1.28200525079E-09 -1.31445936816E-09 -1.34773506541E-09 -1.38185314094E-09 -1.41683491966E-09 -1.45270226633E-09 -1.48947759919E-09 -1.52718390403E-09 -1.56584474852E-09 -1.60548429693E-09 -1.64612732529E-09 -1.68779923681E-09 -1.73052607778E-09 -1.77433455387E-09 -1.81925204681E-09 -1.86530663149E-09 -1.91252709352E-09 -1.96094294723E-09 -2.01058445411E-09 -2.06148264171E-09 -2.11366932305E-09 -2.16717711650E-09 -2.22203946619E-09 -2.27829066286E-09 -2.33596586535E-09 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-1.18323837213E-07 -1.21319218774E-07 -1.24390428749E-07 -1.27539386739E-07 -1.30768060944E-07 -1.34078469388E-07 -1.37472681181E-07 -1.40952817812E-07 -1.44521054477E-07 -1.48179621437E-07 -1.51930805412E-07 -1.55776951010E-07 -1.59720462194E-07 -1.63763803781E-07 -1.67909502989E-07 -1.72160151009E-07 -1.76518404629E-07 -1.80986987897E-07 -1.85568693815E-07 -1.90266386095E-07 -1.95083000940E-07 -2.00021548886E-07 -2.05085116679E-07 -2.10276869208E-07 -2.15600051480E-07 -2.21057990648E-07 -2.26654098097E-07 -2.32391871565E-07 -2.38274897340E-07 -2.44306852496E-07 -2.50491507190E-07 -2.56832727024E-07 -2.63334475456E-07 -2.70000816279E-07 -2.76835916161E-07 -2.83844047250E-07 -2.91029589843E-07 -2.98397035124E-07 -3.05950987973E-07 -3.13696169840E-07 -3.21637421701E-07 -3.29779707080E-07 -3.38128115152E-07 -3.46687863928E-07 -3.55464303507E-07 -3.64462919432E-07 -3.73689336107E-07 -3.83149320323E-07 -3.92848784852E-07 -4.02793792152E-07 -4.12990558150E-07 -4.23445456128E-07 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