Generated using ld1 code Author: P. Giannozzi Generation date: 1994 Info: Ca LDA 4s2 4p0 VonBarth-Car, l=2 local, core correction 1 The Pseudo was generated with a Scalar-Relativistic Calculation 0.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 0 0 2.00 3.09000000000 0.00000000000 0.00000000000 4P 0 1 0.00 3.09000000000 0.00000000000 0.00000000000 0 Version Number Ca Element NC Norm - Conserving pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 2.00000000000 Z valence 0.00000000000 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 179 Number of points in mesh 2 1 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 0.00 9.15781944437E-04 9.74844805430E-04 1.03771689368E-03 1.10464388325E-03 1.17588729280E-03 1.25172550750E-03 1.33245486682E-03 1.41839082249E-03 1.50986917112E-03 1.60724736634E-03 1.71090591558E-03 1.82124986687E-03 1.93871039159E-03 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-3.98704578580E-01 -3.62096789982E-01 -3.19512932842E-01 -2.72184089666E-01 -2.21565577541E-01 -1.69246155116E-01 -1.16873325059E-01 -6.61164298872E-02 -1.86742680053E-02 2.36931837201E-02 5.91615379316E-02 8.59417785528E-02 1.02545979819E-01 1.08215959956E-01 1.03394645273E-01 9.00048577996E-02 7.12838785832E-02 5.10856921070E-02 3.28640329810E-02 1.87923179619E-02 9.44221093499E-03 4.11361754987E-03 1.53026639075E-03 4.77536941983E-04 1.22479296736E-04 2.52183211119E-05 4.05748846030E-06 4.94670466057E-07 4.41237815594E-08 2.76720108319E-09 1.16631363906E-10 3.13896816622E-12 5.09011159422E-14 4.88023954581E-16 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 1 Number of nonzero Dij 1 1 2.13387129836E+02 4S 0 2.00 Wavefunction 3.55031960000E-05 3.77929550000E-05 4.02303910000E-05 4.28250280000E-05 4.55870070000E-05 4.85271200000E-05 5.16568550000E-05 5.49884440000E-05 5.85349040000E-05 6.23100940000E-05 6.63287680000E-05 7.06066280000E-05 7.51603920000E-05 8.00078560000E-05 8.51679630000E-05 9.06608780000E-05 9.65080670000E-05 1.02732380000E-04 1.09358150000E-04 1.16411260000E-04 1.23919290000E-04 1.31911570000E-04 1.40419350000E-04 1.49475870000E-04 1.59116550000E-04 1.69379060000E-04 1.80303520000E-04 1.91932650000E-04 2.04311900000E-04 2.17489680000E-04 2.31517520000E-04 2.46450280000E-04 2.62346350000E-04 2.79267930000E-04 2.97281200000E-04 3.16456650000E-04 3.36869320000E-04 3.58599100000E-04 3.81731070000E-04 4.06355820000E-04 4.32569800000E-04 4.60475730000E-04 4.90183000000E-04 5.21808110000E-04 5.55475140000E-04 5.91316250000E-04 6.29472210000E-04 6.70093010000E-04 7.13338450000E-04 7.59378770000E-04 8.08395440000E-04 8.60581860000E-04 9.16144200000E-04 9.75302300000E-04 1.03829060000E-03 1.10535910000E-03 1.17677480000E-03 1.25282240000E-03 1.33380600000E-03 1.42005050000E-03 1.51190290000E-03 1.60973440000E-03 1.71394190000E-03 1.82495040000E-03 1.94321510000E-03 2.06922380000E-03 2.20350010000E-03 2.34660620000E-03 2.49914680000E-03 2.66177250000E-03 2.83518490000E-03 3.02014110000E-03 3.21746010000E-03 3.42802890000E-03 3.65281020000E-03 3.89285140000E-03 4.14929430000E-03 4.42338740000E-03 4.71649870000E-03 5.03013260000E-03 5.36594800000E-03 5.72578050000E-03 6.11166840000E-03 6.52588360000E-03 6.97096750000E-03 7.44977510000E-03 7.96552600000E-03 8.52186660000E-03 9.12294360000E-03 9.77349300000E-03 1.04789460000E-02 1.12455590000E-02 1.20805650000E-02 1.29923640000E-02 1.39907450000E-02 1.50871660000E-02 1.62950770000E-02 1.76303290000E-02 1.91116580000E-02 2.07612790000E-02 2.26056040000E-02 2.46761070000E-02 2.70103760000E-02 2.96533690000E-02 3.26589260000E-02 3.60915480000E-02 4.00284900000E-02 4.45621680000E-02 4.98028650000E-02 5.58816570000E-02 6.29534090000E-02 7.11995510000E-02 8.08301210000E-02 9.20843390000E-02 1.05228570000E-01 1.20550150000E-01 1.38345110000E-01 1.58897680000E-01 1.82449310000E-01 2.09156260000E-01 2.39036370000E-01 2.71909090000E-01 3.07337550000E-01 3.44585760000E-01 3.82607130000E-01 4.20078620000E-01 4.55487230000E-01 4.87261380000E-01 5.13924470000E-01 5.34237750000E-01 5.47301580000E-01 5.52598660000E-01 5.49983530000E-01 5.39638950000E-01 5.22023080000E-01 4.97823010000E-01 4.67917220000E-01 4.33341270000E-01 3.95249410000E-01 3.54868440000E-01 3.13444780000E-01 2.72186400000E-01 2.32206300000E-01 1.94470890000E-01 1.59758170000E-01 1.28629700000E-01 1.01419090000E-01 7.82381430000E-02 5.89991950000E-02 4.34506870000E-02 3.12209570000E-02 2.18648770000E-02 1.49080570000E-02 9.88444790000E-03 6.36471960000E-03 3.97453360000E-03 2.40317380000E-03 1.40456850000E-03 7.91656020000E-04 4.29369350000E-04 2.23738680000E-04 1.11771190000E-04 5.33817630000E-05 2.43019900000E-05 1.05123190000E-05 4.30614480000E-06 1.66431440000E-06 6.04578760000E-07 2.05561900000E-07 6.51299870000E-08 1.91399550000E-08 5.19044170000E-09 1.29256800000E-09 2.92692470000E-10 5.86642140000E-11 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 4P 1 0.00 Wavefunction 1.33245990000E-07 1.50987480000E-07 1.71091230000E-07 1.93871770000E-07 2.19685650000E-07 2.48936610000E-07 2.82082310000E-07 3.19641300000E-07 3.62201230000E-07 4.10427940000E-07 4.65075970000E-07 5.27000280000E-07 5.97169710000E-07 6.76682060000E-07 7.66781310000E-07 8.68877070000E-07 9.84566630000E-07 1.11565990000E-06 1.26420790000E-06 1.43253460000E-06 1.62327340000E-06 1.83940820000E-06 2.08432050000E-06 2.36184160000E-06 2.67631320000E-06 3.03265470000E-06 3.43644070000E-06 3.89398780000E-06 4.41245330000E-06 4.99994760000E-06 5.66566040000E-06 6.42000490000E-06 7.27478010000E-06 8.24335560000E-06 9.34088030000E-06 1.05845190000E-05 1.19937210000E-05 1.35905240000E-05 1.53998960000E-05 1.74501300000E-05 1.97732790000E-05 2.24056620000E-05 2.53884270000E-05 2.87681950000E-05 3.25977810000E-05 3.69370250000E-05 4.18537170000E-05 4.74246510000E-05 5.37368250000E-05 6.08887820000E-05 6.89921490000E-05 7.81733570000E-05 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