Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 15 6 15 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.55000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.55000000000 -8.01763435900 3P 3 1 6.00 0.00000000000 1.55000000000 -5.50619142600 3D 3 2 5.00 0.00000000000 1.65000000000 -1.58252825500 4S 4 0 2.00 0.00000000000 1.55000000000 -1.03276873800 4P 4 1 0.00 0.00000000000 1.55000000000 -0.62444382600 0 Version Number Fe Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 16.00000000000 Z valence -248.63387366200 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 861 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 3D 2 5.00 4S 0 2.00 4P 1 0.00 0.00000000000E+00 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1.02452822734E+00 1.01910548039E+00 1.01090508057E+00 9.99800469166E-01 9.85676101220E-01 9.68429778508E-01 9.47975086357E-01 9.24243886640E-01 8.97188830099E-01 8.66785819927E-01 8.33036362144E-01 7.95969711419E-01 7.55644712386E-01 7.12151219831E-01 6.65610960692E-01 6.16177692134E-01 5.64036487088E-01 5.09401977598E-01 4.52515368506E-01 3.93640046904E-01 3.33055609594E-01 2.71050168918E-01 2.07910826346E-01 1.43912279045E-01 7.93036108749E-02 1.42934596181E-02 -5.09660789451E-02 -1.16396211132E-01 -1.82007981556E-01 -2.47917326764E-01 -3.14356947242E-01 -3.81682764873E-01 -4.50372133002E-01 -5.21010289123E-01 -5.94260830943E-01 -6.70815315715E-01 -7.51316491083E-01 -8.36249363939E-01 -9.25794454878E-01 -1.01963857870E+00 -1.11674073762E+00 -1.21505500182E+00 -1.31121945868E+00 -1.40023195146E+00 -1.47515120325E+00 -1.52688882382E+00 -1.54419722647E+00 -1.51401572747E+00 -1.42241892548E+00 -1.25652753186E+00 -1.00790180429E+00 -6.78954671775E-01 -3.48568450179E-01 -8.48202887597E-02 2.60950282961E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 -2.44502386412E-02 1 2 1.88646719481E+00 2 2 2.82162386984E+00 3 3 9.10650114165E+00 3 4 -1.66542402638E+01 4 4 2.82741263018E+01 5 5 5.48893904730E+01 5 6 6.28094728901E+01 6 6 7.17648258086E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) 9.61156723771E-02 Q_int 0.00000000000E+00 -2.94880294140E-11 -1.19976960630E-10 -2.74595413830E-10 -4.96597408979E-10 -7.89366989125E-10 -1.15642300824E-09 -1.60142408932E-09 -2.12817375880E-09 -2.74062576331E-09 -3.44288957529E-09 -4.23923609395E-09 -5.13410354856E-09 -6.13210361093E-09 -7.23802772461E-09 -8.45685365819E-09 -9.79375229074E-09 -1.12540946372E-08 -1.28434591226E-08 -1.45676391129E-08 -1.64326507127E-08 -1.84447408378E-08 -2.06103955733E-08 -2.29363488262E-08 -2.54295912837E-08 -2.80973796875E-08 -3.09472464344E-08 -3.39870095161E-08 -3.72247828086E-08 -4.06689867241E-08 -4.43283592379E-08 -4.82119673028E-08 -5.23292186665E-08 -5.66898741023E-08 -6.13040600721E-08 -6.61822818322E-08 -7.13354370014E-08 -7.67748296044E-08 -8.25121846082E-08 -8.85596629696E-08 -9.49298772096E-08 -1.01635907535E-07 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