PAW_PBE H 15Jun2001 1.00000000000000 parameters from PSCTR are: VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 5.77 5.50 5.37 5.11 4.99 4.75 4.52 4.40 4.19 3.98 3.88 3.68 3.49 3.31 3.14 2.98 2.83 2.68 2.54 2.35 2.22 2.11 1.94 1.84 1.74 1.61 1.48 1.40 1.29 1.19 1.09 1.01 0.925 0.851 0.782 0.719 0.642 0.590 0.526 0.482 0.430 0.382 0.339 0.301 0.267 0.236 0.209 0.178 0.157 0.133 0.113 0.988E-01 0.832E-01 0.697E-01 0.562E-01 0.467E-01 0.386E-01 0.305E-01 0.239E-01 0.186E-01 0.143E-01 0.109E-01 0.820E-02 0.580E-02 0.425E-02 0.291E-02 0.195E-02 0.130E-02 0.808E-03 0.544E-03 0.368E-03 0.278E-03 0.239E-03 0.227E-03 0.225E-03 0.224E-03 0.218E-03 0.204E-03 0.181E-03 0.156E-03 0.127E-03 0.983E-04 0.735E-04 0.520E-04 0.369E-04 0.274E-04 0.225E-04 0.204E-04 0.201E-04 0.200E-04 0.193E-04 0.178E-04 0.151E-04 0.121E-04 0.914E-05 0.676E-05 0.512E-05 0.437E-05 0.412E-05 0.410E-05 END of PSCTR-controll parameters local part 170.075338972103 0.24361675E+01 0.24358438E+01 0.24348697E+01 0.24332467E+01 0.24309759E+01 0.24280585E+01 0.24244962E+01 0.24202910E+01 0.24154452E+01 0.24099615E+01 0.24038429E+01 0.23970925E+01 0.23897140E+01 0.23817112E+01 0.23730884E+01 0.23638500E+01 0.23540009E+01 0.23435463E+01 0.23324918E+01 0.23208434E+01 0.23086076E+01 0.22957912E+01 0.22824016E+01 0.22684466E+01 0.22539345E+01 0.22388742E+01 0.22232749E+01 0.22071466E+01 0.21904995E+01 0.21733446E+01 0.21556932E+01 0.21375571E+01 0.21189488E+01 0.20998810E+01 0.20803670E+01 0.20604206E+01 0.20400561E+01 0.20192881E+01 0.19981317E+01 0.19766025E+01 0.19547164E+01 0.19324900E+01 0.19099398E+01 0.18870833E+01 0.18639378E+01 0.18405213E+01 0.18168520E+01 0.17929483E+01 0.17688290E+01 0.17445131E+01 0.17200197E+01 0.16953681E+01 0.16705779E+01 0.16456684E+01 0.16206593E+01 0.15955702E+01 0.15704206E+01 0.15452301E+01 0.15200181E+01 0.14948040E+01 0.14696067E+01 0.14444455E+01 0.14193389E+01 0.13943054E+01 0.13693634E+01 0.13445305E+01 0.13198243E+01 0.12952620E+01 0.12708602E+01 0.12466351E+01 0.12226024E+01 0.11987774E+01 0.11751747E+01 0.11518084E+01 0.11286919E+01 0.11058381E+01 0.10832593E+01 0.10609670E+01 0.10389722E+01 0.10172850E+01 0.99591506E+00 0.97487120E+00 0.95416158E+00 0.93379367E+00 0.91377423E+00 0.89410930E+00 0.87480424E+00 0.85586371E+00 0.83729166E+00 0.81909138E+00 0.80126545E+00 0.78381581E+00 0.76674374E+00 0.75004987E+00 0.73373423E+00 0.71779623E+00 0.70223469E+00 0.68704790E+00 0.67223359E+00 0.65778899E+00 0.64371083E+00 0.62999539E+00 0.61663851E+00 0.60363564E+00 0.59098183E+00 0.57867178E+00 0.56669988E+00 0.55506021E+00 0.54374657E+00 0.53275254E+00 0.52207146E+00 0.51169647E+00 0.50162059E+00 0.49183665E+00 0.48233738E+00 0.47311545E+00 0.46416343E+00 0.45547387E+00 0.44703928E+00 0.43885221E+00 0.43090520E+00 0.42319086E+00 0.41570186E+00 0.40843093E+00 0.40137093E+00 0.39451480E+00 0.38785563E+00 0.38138662E+00 0.37510113E+00 0.36899267E+00 0.36305492E+00 0.35728172E+00 0.35166708E+00 0.34620521E+00 0.34089048E+00 0.33571746E+00 0.33068091E+00 0.32577576E+00 0.32099717E+00 0.31634046E+00 0.31180113E+00 0.30737491E+00 0.30305766E+00 0.29884547E+00 0.29473457E+00 0.29072138E+00 0.28680248E+00 0.28297461E+00 0.27923465E+00 0.27557964E+00 0.27200675E+00 0.26851329E+00 0.26509669E+00 0.26175448E+00 0.25848433E+00 0.25528399E+00 0.25215132E+00 0.24908428E+00 0.24608088E+00 0.24313924E+00 0.24025756E+00 0.23743407E+00 0.23466710E+00 0.23195502E+00 0.22929625E+00 0.22668928E+00 0.22413261E+00 0.22162480E+00 0.21916444E+00 0.21675016E+00 0.21438060E+00 0.21205445E+00 0.20977041E+00 0.20752719E+00 0.20532354E+00 0.20315824E+00 0.20103005E+00 0.19893780E+00 0.19688029E+00 0.19485638E+00 0.19286493E+00 0.19090482E+00 0.18897497E+00 0.18707430E+00 0.18520178E+00 0.18335637E+00 0.18153710E+00 0.17974299E+00 0.17797310E+00 0.17622652E+00 0.17450237E+00 0.17279980E+00 0.17111800E+00 0.16945618E+00 0.16781359E+00 0.16618952E+00 0.16458329E+00 0.16299427E+00 0.16142185E+00 0.15986548E+00 0.15832464E+00 0.15679885E+00 0.15528768E+00 0.15379074E+00 0.15230767E+00 0.15083817E+00 0.14938195E+00 0.14793880E+00 0.14650851E+00 0.14509094E+00 0.14368594E+00 0.14229345E+00 0.14091340E+00 0.13954576E+00 0.13819055E+00 0.13684780E+00 0.13551756E+00 0.13419992E+00 0.13289498E+00 0.13160287E+00 0.13032374E+00 0.12905775E+00 0.12780507E+00 0.12656590E+00 0.12534042E+00 0.12412885E+00 0.12293139E+00 0.12174826E+00 0.12057967E+00 0.11942583E+00 0.11828694E+00 0.11716320E+00 0.11605479E+00 0.11496190E+00 0.11388469E+00 0.11282332E+00 0.11177791E+00 0.11074859E+00 0.10973545E+00 0.10873859E+00 0.10775806E+00 0.10679390E+00 0.10584613E+00 0.10491475E+00 0.10399974E+00 0.10310104E+00 0.10221858E+00 0.10135227E+00 0.10050197E+00 0.99667555E-01 0.98848839E-01 0.98045629E-01 0.97257704E-01 0.96484823E-01 0.95726718E-01 0.94983104E-01 0.94253671E-01 0.93538094E-01 0.92836028E-01 0.92147111E-01 0.91470966E-01 0.90807204E-01 0.90155420E-01 0.89515201E-01 0.88886123E-01 0.88267755E-01 0.87659657E-01 0.87061387E-01 0.86472496E-01 0.85892535E-01 0.85321052E-01 0.84757597E-01 0.84201723E-01 0.83652985E-01 0.83110946E-01 0.82575173E-01 0.82045245E-01 0.81520750E-01 0.81001287E-01 0.80486470E-01 0.79975928E-01 0.79469303E-01 0.78966256E-01 0.78466466E-01 0.77969631E-01 0.77475467E-01 0.76983711E-01 0.76494120E-01 0.76006474E-01 0.75520571E-01 0.75036232E-01 0.74553301E-01 0.74071641E-01 0.73591139E-01 0.73111703E-01 0.72633262E-01 0.72155768E-01 0.71679192E-01 0.71203528E-01 0.70728790E-01 0.70255010E-01 0.69782241E-01 0.69310552E-01 0.68840032E-01 0.68370783E-01 0.67902925E-01 0.67436589E-01 0.66971920E-01 0.66509072E-01 0.66048211E-01 0.65589511E-01 0.65133151E-01 0.64679316E-01 0.64228197E-01 0.63779986E-01 0.63334877E-01 0.62893064E-01 0.62454743E-01 0.62020103E-01 0.61589333E-01 0.61162617E-01 0.60740132E-01 0.60322051E-01 0.59908537E-01 0.59499744E-01 0.59095815E-01 0.58696886E-01 0.58303075E-01 0.57914494E-01 0.57531235E-01 0.57153381E-01 0.56780996E-01 0.56414134E-01 0.56052829E-01 0.55697104E-01 0.55346962E-01 0.55002395E-01 0.54663378E-01 0.54329872E-01 0.54001822E-01 0.53679163E-01 0.53361812E-01 0.53049677E-01 0.52742651E-01 0.52440616E-01 0.52143444E-01 0.51850995E-01 0.51563123E-01 0.51279668E-01 0.51000467E-01 0.50725348E-01 0.50454134E-01 0.50186641E-01 0.49922684E-01 0.49662075E-01 0.49404623E-01 0.49150137E-01 0.48898429E-01 0.48649311E-01 0.48402597E-01 0.48158108E-01 0.47915668E-01 0.47675106E-01 0.47436260E-01 0.47198973E-01 0.46963097E-01 0.46728493E-01 0.46495030E-01 0.46262587E-01 0.46031053E-01 0.45800326E-01 0.45570316E-01 0.45340942E-01 0.45112135E-01 0.44883837E-01 0.44655999E-01 0.44428587E-01 0.44201573E-01 0.43974943E-01 0.43748692E-01 0.43522826E-01 0.43297360E-01 0.43072319E-01 0.42847735E-01 0.42623650E-01 0.42400112E-01 0.42177175E-01 0.41954901E-01 0.41733354E-01 0.41512605E-01 0.41292727E-01 0.41073795E-01 0.40855886E-01 0.40639080E-01 0.40423455E-01 0.40209090E-01 0.39996062E-01 0.39784448E-01 0.39574321E-01 0.39365753E-01 0.39158811E-01 0.38953560E-01 0.38750058E-01 0.38548361E-01 0.38348518E-01 0.38150573E-01 0.37954562E-01 0.37760516E-01 0.37568461E-01 0.37378413E-01 0.37190382E-01 0.37004372E-01 0.36820380E-01 0.36638396E-01 0.36458402E-01 0.36280375E-01 0.36104287E-01 0.35930102E-01 0.35757781E-01 0.35587280E-01 0.35418549E-01 0.35251536E-01 0.35086184E-01 0.34922435E-01 0.34760227E-01 0.34599497E-01 0.34440179E-01 0.34282209E-01 0.34125520E-01 0.33970045E-01 0.33815720E-01 0.33662478E-01 0.33510257E-01 0.33358995E-01 0.33208634E-01 0.33059119E-01 0.32910397E-01 0.32762419E-01 0.32615143E-01 0.32468527E-01 0.32322539E-01 0.32177147E-01 0.32032328E-01 0.31888062E-01 0.31744334E-01 0.31601137E-01 0.31458466E-01 0.31316321E-01 0.31174710E-01 0.31033641E-01 0.30893129E-01 0.30753194E-01 0.30613857E-01 0.30475145E-01 0.30337085E-01 0.30199711E-01 0.30063056E-01 0.29927157E-01 0.29792053E-01 0.29657782E-01 0.29524387E-01 0.29391908E-01 0.29260386E-01 0.29129862E-01 0.29000376E-01 0.28871967E-01 0.28744670E-01 0.28618520E-01 0.28493549E-01 0.28369784E-01 0.28247251E-01 0.28125971E-01 0.28005961E-01 0.27887233E-01 0.27769796E-01 0.27653654E-01 0.27538806E-01 0.27425247E-01 0.27312967E-01 0.27201953E-01 0.27092184E-01 0.26983638E-01 0.26876288E-01 0.26770101E-01 0.26665042E-01 0.26561073E-01 0.26458148E-01 0.26356223E-01 0.26255247E-01 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