Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 22 9 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 -7.99910041300 3P 3 1 6.00 0.00000000000 1.55000000000 -5.49756983400 3D 3 2 5.00 0.00000000000 1.65000000000 -1.58462624400 4S 4 0 2.00 0.00000000000 1.55000000000 -1.03488397400 4P 4 1 0.00 0.00000000000 1.55000000000 -0.62425716100 0 Version Number Fe Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 16.00000000000 Z valence -248.43185107900 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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1.02524033276E+00 1.01969914840E+00 1.01136999792E+00 1.00012628738E+00 9.85852538576E-01 9.68446737505E-01 9.47822786875E-01 9.23913015701E-01 8.96670708765E-01 8.66072587314E-01 8.32121176200E-01 7.94846966647E-01 7.54310271535E-01 7.10602660176E-01 6.63847829049E-01 6.14201768115E-01 5.61852047067E-01 5.07016055261E-01 4.49938003435E-01 3.90884512630E-01 3.30138610045E-01 2.67991992024E-01 2.04735438294E-01 1.40647346377E-01 7.59804299927E-02 1.09467778724E-02 -5.42983720087E-02 -1.19673539422E-01 -1.85187704408E-01 -2.50955540651E-01 -3.17209477702E-01 -3.84306352591E-01 -4.52725805194E-01 -5.23056896334E-01 -5.95968711422E-01 -6.72160026078E-01 -7.52282519985E-01 -8.36831714795E-01 -9.25999955612E-01 -1.01948675158E+00 -1.11626404768E+00 -1.21429830259E+00 -1.31023850489E+00 -1.39909094458E+00 -1.47391954528E+00 -1.52563761643E+00 -1.54299663422E+00 -1.51293527965E+00 -1.42153425321E+00 -1.25593924080E+00 -1.00777521987E+00 -6.79631562087E-01 -3.49259505018E-01 -8.51920657003E-02 2.67980937089E-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 2.78072652136E-01 1 2 2.09213964654E+00 2 2 2.44529185078E+00 3 3 9.30803586250E+00 3 4 -1.68366976752E+01 4 4 2.83313133316E+01 5 5 5.51636229119E+01 5 6 6.30885126326E+01 6 6 7.20428020727E+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)) 1.03366836422E-01 Q_int 0.00000000000E+00 -3.15232616335E-11 -1.28257642002E-10 -2.93547695303E-10 -5.30872030475E-10 -8.43848253594E-10 -1.23623808616E-09 -1.71195266542E-09 -2.27505803312E-09 -2.92978081925E-09 -3.68051412763E-09 -4.53182363038E-09 -5.48845387857E-09 -6.55533483666E-09 -7.73758864851E-09 -9.04053664297E-09 -1.04697065876E-08 -1.20308401991E-08 -1.37299009193E-08 -1.55730819662E-08 -1.75668146694E-08 -1.97177771002E-08 -2.20329030062E-08 -2.45193910616E-08 -2.71847144432E-08 -3.00366307452E-08 -3.30831922424E-08 -3.63327565159E-08 -3.97939974527E-08 -4.34759166328E-08 -4.73878551170E-08 -5.15395056497E-08 -5.59409252910E-08 -6.06025484924E-08 -6.55352006332E-08 -7.07501120312E-08 -7.62589324472E-08 -8.20737460973E-08 -8.82070871933E-08 -9.46719560280E-08 -1.01481835625E-07 -1.08650708972E-07 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