PAW H 06May1998 1.00000000000000000 parameters from PSCTR are: VRHFIN =H: ultrasoft test LEXCH = CA EATOM = 12.1334 eV, .8918 Ry TITEL = PAW H 06May1998 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = .700; RWIGS = .370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = .701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 2.177 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 core radius for depl-charge QCUT = -5.742; QGAM = 11.483 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.100 0 .500 23 1.100 1 -.300 23 1.100 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 5.29 5.04 4.91 4.67 4.55 4.33 4.11 4.00 3.80 3.61 3.51 3.33 3.16 3.00 2.84 2.69 2.55 2.42 2.30 2.12 2.01 1.90 1.75 1.66 1.57 1.45 1.34 1.26 1.17 1.07 .988 .909 .837 .770 .708 .650 .581 .533 .476 .436 .388 .345 .307 .272 .241 .213 .188 .161 .142 .120 .102 .890E-01 .750E-01 .629E-01 .506E-01 .421E-01 .348E-01 .275E-01 .215E-01 .167E-01 .129E-01 .981E-02 .739E-02 .523E-02 .383E-02 .262E-02 .176E-02 .117E-02 .730E-03 .492E-03 .333E-03 .252E-03 .217E-03 .206E-03 .205E-03 .204E-03 .198E-03 .186E-03 .165E-03 .142E-03 .115E-03 .894E-04 .669E-04 .473E-04 .336E-04 .250E-04 .205E-04 .186E-04 .183E-04 .182E-04 .176E-04 .162E-04 .137E-04 .111E-04 .835E-05 .618E-05 .468E-05 .399E-05 .376E-05 .375E-05 END of PSCTR-controll parameters local part 170.075338972103111 .23871166E+01 .23867824E+01 .23857688E+01 .23840802E+01 .23817176E+01 .23786825E+01 .23749767E+01 .23706028E+01 .23655637E+01 .23598631E+01 .23535051E+01 .23464948E+01 .23388376E+01 .23305400E+01 .23216090E+01 .23120524E+01 .23018787E+01 .22910973E+01 .22797181E+01 .22677518E+01 .22552095E+01 .22421031E+01 .22284450E+01 .22142478E+01 .21995248E+01 .21842895E+01 .21685559E+01 .21523381E+01 .21356504E+01 .21185076E+01 .21009245E+01 .20829161E+01 .20644976E+01 .20456845E+01 .20264922E+01 .20069367E+01 .19870338E+01 .19667996E+01 .19462505E+01 .19254028E+01 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.52737916E+00 .51660311E+00 .50610384E+00 .49587764E+00 .48592064E+00 .47622880E+00 .46679796E+00 .45762380E+00 .44870191E+00 .44002776E+00 .43159673E+00 .42340411E+00 .41544511E+00 .40771487E+00 .40020847E+00 .39292092E+00 .38584721E+00 .37898224E+00 .37232093E+00 .36585811E+00 .35958864E+00 .35350734E+00 .34760903E+00 .34188852E+00 .33634065E+00 .33096027E+00 .32574226E+00 .32068154E+00 .31577305E+00 .31101182E+00 .30639292E+00 .30191146E+00 .29756266E+00 .29334177E+00 .28924414E+00 .28526520E+00 .28140043E+00 .27764544E+00 .27399588E+00 .27044751E+00 .26699619E+00 .26363784E+00 .26036850E+00 .25718432E+00 .25408153E+00 .25105647E+00 .24810561E+00 .24522550E+00 .24241282E+00 .23966437E+00 .23697707E+00 .23434794E+00 .23177412E+00 .22925288E+00 .22678159E+00 .22435774E+00 .22197894E+00 .21964288E+00 .21734738E+00 .21509037E+00 .21286987E+00 .21068400E+00 .20853099E+00 .20640917E+00 .20431696E+00 .20225288E+00 .20021555E+00 .19820367E+00 .19621607E+00 .19425163E+00 .19230933E+00 .19038826E+00 .18848755E+00 .18660645E+00 .18474426E+00 .18290036E+00 .18107420E+00 .17926528E+00 .17747318E+00 .17569752E+00 .17393796E+00 .17219425E+00 .17046614E+00 .16875346E+00 .16705606E+00 .16537384E+00 .16370673E+00 .16205470E+00 .16041775E+00 .15879591E+00 .15718924E+00 .15559783E+00 .15402177E+00 .15246119E+00 .15091623E+00 .14938705E+00 .14787379E+00 .14637664E+00 .14489574E+00 .14343128E+00 .14198342E+00 .14055233E+00 .13913816E+00 .13774106E+00 .13636118E+00 .13499866E+00 .13365362E+00 .13232619E+00 .13101648E+00 .12972458E+00 .12845057E+00 .12719455E+00 .12595656E+00 .12473666E+00 .12353488E+00 .12235123E+00 .12118572E+00 .12003831E+00 .11890897E+00 .11779765E+00 .11670425E+00 .11562868E+00 .11457083E+00 .11353055E+00 .11250769E+00 .11150208E+00 .11051352E+00 .10954183E+00 .10858677E+00 .10764813E+00 .10672566E+00 .10581911E+00 .10492821E+00 .10405270E+00 .10319228E+00 .10234667E+00 .10151555E+00 .10069862E+00 .99895549E-01 .99106010E-01 .98329662E-01 .97566160E-01 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