PAW_GGA Fe_pv 06May1998 14.0000000000000000 parameters from PSCTR are: VRHFIN =Fe: 3pd7s1 LEXCH = 91 EATOM = 2459.3729 eV, 180.7588 Ry TITEL = PAW_GGA Fe_pv 06May1998 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.750 partial core radius POMASS = 55.847; ZVAL = 14.000 mass and valenz RCORE = 2.200 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 293.258; ENMIN = 219.944 eV RCLOC = 1.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 578.342 DEXC = .000 RMAX = 2.692 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.296 core radius for depl-charge QCUT = -4.643; QGAM = 9.285 optimization parameters Description l E TYP RCUT TYP RCUT 1 .000 23 2.000 1 -.400 23 2.000 2 .000 23 2.200 2 .000 23 2.200 0 .000 23 2.000 0 2.000 23 2.000 3 .000 7 .000 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 199. 197. 196. 194. 192. 190. 187. 185. 182. 179. 177. 174. 170. 166. 162. 157. 153. 149. 144. 137. 132. 127. 120. 115. 110. 103. 95.4 90.6 83.5 76.7 70.0 63.7 57.6 51.9 46.4 41.4 35.1 30.9 25.7 22.3 18.2 14.7 11.7 9.21 7.13 5.43 4.06 2.75 1.96 1.25 .765 .504 .292 .170 .975E-01 .732E-01 .649E-01 .631E-01 .619E-01 .576E-01 .500E-01 .404E-01 .306E-01 .205E-01 .141E-01 .927E-02 .689E-02 .608E-02 .597E-02 .588E-02 .539E-02 .448E-02 .339E-02 .239E-02 .161E-02 .125E-02 .113E-02 .112E-02 .107E-02 .929E-03 .710E-03 .503E-03 .369E-03 .311E-03 .302E-03 .288E-03 .247E-03 .185E-03 .134E-03 .110E-03 .103E-03 .975E-04 .810E-04 .619E-04 .477E-04 .423E-04 .393E-04 .339E-04 .262E-04 .213E-04 END of PSCTR-controll parameters local part 85.0376694860515556 .13988708E+03 .13986316E+03 .13979145E+03 .13967202E+03 .13950499E+03 .13929057E+03 .13902898E+03 .13872052E+03 .13836553E+03 .13796440E+03 .13751760E+03 .13702562E+03 .13648900E+03 .13590836E+03 .13528434E+03 .13461764E+03 .13390900E+03 .13315922E+03 .13236911E+03 .13153956E+03 .13067147E+03 .12976579E+03 .12882350E+03 .12784563E+03 .12683321E+03 .12578733E+03 .12470910E+03 .12359966E+03 .12246016E+03 .12129179E+03 .12009576E+03 .11887330E+03 .11762564E+03 .11635406E+03 .11505982E+03 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.848926762333E-01 .832628079898E-01 .809063929941E-01 .777207575702E-01 .735913838566E-01 .683915117153E-01 .619819074402E-01 .542108352026E-01 .449142712528E-01 .339164051047E-01 .210304765588E-01 .606000183531E-02 -.111995562187E-01 -.309585825690E-01 -.534305639593E-01 -.788286562170E-01 -.107361559061E+00 -.139228592331E+00 -.174613910901E+00 -.213679793598E+00 -.256558951462E+00 -.303345817115E+00 -.354086801536E+00 -.408769538982E+00 -.467311191588E+00 -.529545945033E+00 -.595211909658E+00 -.663937731941E+00 -.735229329298E+00 End of Dataset PAW_GGA Si 05Jan2001 4.00000000000000000 parameters from PSCTR are: VRHFIN =Si: s2p2 LEXCH = 91 EATOM = 103.3076 eV, 7.5929 Ry TITEL = PAW_GGA Si 05Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 28.085; ZVAL = 4.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) ENMAX = 245.435; ENMIN = 184.076 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 322.069 DEXC = -.001 RMAX = 2.943 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.993 core radius for depl-charge QCUT = -4.247; QGAM = 8.494 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.900 0 .000 23 1.900 1 .000 23 1.900 1 .000 23 1.900 2 .000 7 1.900 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 10.2 9.13 8.64 7.72 7.29 6.49 5.77 5.44 4.83 4.28 4.03 3.57 3.16 2.79 2.47 2.19 1.94 1.72 1.52 1.27 1.13 .999 .834 .739 .655 .546 .455 .402 .333 .276 .228 .188 .155 .127 .104 .848E-01 .650E-01 .534E-01 .415E-01 .348E-01 .280E-01 .232E-01 .197E-01 .173E-01 .154E-01 .139E-01 .126E-01 .111E-01 .993E-02 .851E-02 .714E-02 .610E-02 .492E-02 .390E-02 .292E-02 .230E-02 .186E-02 .152E-02 .134E-02 .126E-02 .122E-02 .118E-02 .113E-02 .103E-02 .923E-03 .783E-03 .646E-03 .528E-03 .428E-03 .371E-03 .334E-03 .313E-03 .296E-03 .275E-03 .244E-03 .212E-03 .177E-03 .148E-03 .126E-03 .114E-03 .106E-03 .983E-04 .888E-04 .763E-04 .640E-04 .544E-04 .483E-04 .443E-04 .408E-04 .366E-04 .312E-04 .267E-04 .231E-04 .211E-04 .194E-04 .172E-04 .147E-04 .127E-04 .113E-04 .104E-04 END of PSCTR-controll parameters local part 98.2657514061040160 .81126886E+01 .81182161E+01 .81254644E+01 .81375376E+01 .81544264E+01 .81761203E+01 .82026092E+01 .82338861E+01 .82699480E+01 .83107970E+01 .83564403E+01 .84068892E+01 .84621573E+01 .85222583E+01 .85872027E+01 .86569954E+01 .87316325E+01 .88110993E+01 .88953683E+01 .89843983E+01 .90781336E+01 .91765038E+01 .92794240E+01 .93867947E+01 .94985018E+01 .96144164E+01 .97343939E+01 .98582729E+01 .99858746E+01 .10117001E+02 .10251433E+02 .10388932E+02 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.669132032382E-02 .694012066454E-02 .719725386498E-02 .746309704849E-02 .773804909420E-02 .802252960046E-02 .831697655794E-02 .862184268555E-02 .893759040457E-02 .926468532262E-02 .960358800355E-02 .995474371820E-02 .103185698690E-01 .106954407737E-01 .110856695350E-01 .114894866919E-01 .119070153618E-01 .123382425556E-01 .127829863298E-01 .132408584578E-01 .137112222764E-01 .141931453889E-01 .146853469102E-01 .151861389452E-01 .156933620404E-01 .162043143460E-01 .167156742807E-01 .172234165365E-01 .177227212785E-01 .182078764824E-01 .186721733661E-01 .191077949395E-01 .195056977249E-01 .198554867353E-01 .201452837957E-01 .203615893098E-01 .204891375089E-01 .205107453103E-01 .204071548687E-01 .201568702041E-01 .197359887036E-01 .191180290203E-01 .182737579672E-01 .171710196556E-01 .157745692351E-01 .140459123423E-01 .119431506644E-01 .942081466908E-02 .642966868758E-02 .291648583272E-02 -.117617075769E-02 -.591007163931E-02 -.113512517917E-01 -.175697327423E-01 -.246391506163E-01 -.326364448626E-01 -.416416527818E-01 -.517377284844E-01 -.630102913957E-01 -.755472678306E-01 -.894384334817E-01 -.104774872264E+00 -.121648360172E+00 -.140150673089E+00 -.160372809999E+00 -.182404119079E+00 End of Dataset PAW_GGA C 05Jan2001 4.00000000000000000 parameters from PSCTR are: VRHFIN =C: s2p2 LEXCH = 91 EATOM = 147.4688 eV, 10.8386 Ry TITEL = PAW_GGA C 05Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 12.011; ZVAL = 4.000 mass and valenz RCORE = 1.500 outmost cutoff radius RWIGS = 1.630; RWIGS = .863 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 644.873 DEXC = .000 RMAX = 2.266 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.501 radius for radial grids RDEPT = 1.300 core radius for aug-charge QCUT = -5.516; QGAM = 11.033 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.200 0 .000 23 1.200 1 .000 23 1.500 1 2.500 23 1.500 2 .000 7 1.500 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 51.5 49.6 48.7 46.9 46.0 44.3 42.5 41.7 40.0 38.3 37.5 35.9 34.4 32.9 31.4 30.0 28.7 27.4 26.1 24.3 23.2 22.1 20.6 19.6 18.6 17.3 16.1 15.3 14.1 13.1 12.1 11.2 10.3 9.52 8.76 8.06 7.19 6.59 5.85 5.35 4.72 4.16 3.65 3.20 2.79 2.42 2.09 1.73 1.48 1.21 .978 .821 .654 .516 .382 .294 .224 .158 .110 .751E-01 .506E-01 .338E-01 .227E-01 .149E-01 .111E-01 .870E-02 .757E-02 .701E-02 .658E-02 .615E-02 .552E-02 .475E-02 .393E-02 .314E-02 .237E-02 .184E-02 .143E-02 .118E-02 .104E-02 .993E-03 .960E-03 .911E-03 .830E-03 .707E-03 .570E-03 .442E-03 .342E-03 .275E-03 .245E-03 .238E-03 .236E-03 .227E-03 .202E-03 .169E-03 .131E-03 .102E-03 .851E-04 .797E-04 .787E-04 .761E-04 END of PSCTR-controll parameters local part 124.721915246208937 .20120227E+02 .20117331E+02 .20113570E+02 .20107293E+02 .20098485E+02 .20087130E+02 .20073209E+02 .20056707E+02 .20037607E+02 .20015901E+02 .19991580E+02 .19964642E+02 .19935088E+02 .19902920E+02 .19868141E+02 .19830750E+02 .19790747E+02 .19748123E+02 .19702867E+02 .19654962E+02 .19604384E+02 .19551108E+02 .19495102E+02 .19436332E+02 .19374764E+02 .19310360E+02 .19243079E+02 .19172883E+02 .19099727E+02 .19023565E+02 .18944348E+02 .18862024E+02 .18776536E+02 .18687824E+02 .18595824E+02 .18500468E+02 .18401688E+02 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