Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 4 3 5 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 10.00000000000 1.20000000000 -1.74848878741 2P 2 1 4.00 10.00000000000 1.20000000000 -0.66353778008 0 Version Number O Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA LYP B88 BLYP BLYP Exchange-Correlation functional 6.00000000000 Z valence -31.57897950358 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 737 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 4.00 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 5.10597592724E-05 5.72289057325E-05 6.35035051415E-05 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6.19822243793E-03 6.69662555442E-03 7.23097040013E-03 7.80368179696E-03 8.41733763286E-03 9.07467773960E-03 9.77861285765E-03 1.05322345193E-02 1.13388246436E-02 1.22018662310E-02 1.31250540846E-02 1.41123059949E-02 1.51677745448E-02 1.62958590270E-02 1.75012180142E-02 1.87887821775E-02 2.01637674887E-02 2.16316887922E-02 2.31983736492E-02 2.48699764120E-02 2.66529926548E-02 2.85542734974E-02 3.05810403348E-02 3.27408993066E-02 3.50418558044E-02 3.74923288278E-02 4.01011648267E-02 4.28776514001E-02 4.58315300522E-02 4.89730083413E-02 5.23127709748E-02 5.58619897190E-02 5.96323316458E-02 6.36359658646E-02 6.78855678684E-02 7.23943216489E-02 7.71759187942E-02 8.22445543689E-02 8.76149190042E-02 9.33021866123E-02 9.93219973236E-02 1.05690434739E-01 1.12423997093E-01 1.19539561338E-01 1.27054339482E-01 1.34985826069E-01 1.43351736417E-01 1.52169933566E-01 1.61458344049E-01 1.71234860287E-01 1.81517229083E-01 1.92322924331E-01 2.03669003171E-01 2.15571943450E-01 2.28047461647E-01 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 6 Number of nonzero Dij 1 1 2.45552174074E+00 1 2 8.91146033878E-02 2 2 -2.61930626558E-01 3 3 5.78503532714E+01 3 4 -4.23742311609E+01 4 4 3.08929505618E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 8.00000000000E-01 2 8.00000000000E-01 3 8.00000000000E-01 1 1 0 i j (l(j)) -2.82831573990E-01 Q_int 0.00000000000E+00 -3.46726532690E-10 -1.41071466533E-09 -3.22875137894E-09 -5.83909813049E-09 -9.28154521453E-09 -1.35974680593E-08 -1.88298855250E-08 -2.50235202748E-08 -3.22248612903E-08 -4.04822286072E-08 -4.98458403483E-08 -6.03678821345E-08 -7.21025789570E-08 -8.51062695963E-08 -9.94374836770E-08 -1.15157021451E-07 -1.32328036406E-07 -1.51016120789E-07 -1.71289394166E-07 -1.93218595096E-07 -2.16877176060E-07 -2.42341401727E-07 -2.69690450698E-07 -2.99006520837E-07 -3.30374938313E-07 -3.63884270497E-07 -3.99626442821E-07 -4.37696859769E-07 -4.78194530119E-07 -5.21222196600E-07 -5.66886470103E-07 -6.15297968622E-07 -6.66571461078E-07 -7.20826016189E-07 -7.78185156590E-07 -8.38777018350E-07 -9.02734516096E-07 -9.70195513939E-07 -1.04130300239E-06 -1.11620528150E-06 -1.19505615037E-06 -1.27801510341E-06 -1.36524753337E-06 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