PAW Ir 9.00000000000000000 parameters from PSCTR are: VRHFIN =Ir: s1d8 LEXCH = 91 EATOM = 561.0228 eV, 41.2340 Ry TITEL = PAW Ir LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.250 partial core radius POMASS = 192.220; ZVAL = 9.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.690; RWIGS = 1.423 wigner-seitz radius (au A) ENMAX = 210.865; ENMIN = 158.149 eV RCLOC = 1.857 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 318.962 DEXC = -.009 RMAX = 3.175 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.748 core radius for depl-charge QCUT = -3.937; QGAM = 7.874 optimization parameters Description l E TYP RCUT TYP RCUT 2 .000 23 2.600 2 .000 23 2.600 0 .000 23 2.600 0 .000 23 2.600 1 -.200 23 2.600 1 1.500 23 2.600 3 .000 7 .000 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 156. 153. 152. 148. 146. 143. 139. 136. 132. 128. 126. 121. 116. 111. 107. 102. 96.7 91.8 86.9 79.7 75.0 70.4 63.7 59.3 55.1 49.1 43.5 39.9 34.9 30.3 26.1 22.3 18.9 15.9 13.2 10.9 8.28 6.65 4.88 3.80 2.67 1.82 1.21 .771 .476 .284 .166 .873E-01 .584E-01 .448E-01 .423E-01 .421E-01 .409E-01 .372E-01 .302E-01 .235E-01 .172E-01 .111E-01 .711E-02 .503E-02 .426E-02 .411E-02 .408E-02 .379E-02 .328E-02 .251E-02 .177E-02 .122E-02 .904E-03 .820E-03 .807E-03 .768E-03 .659E-03 .507E-03 .352E-03 .269E-03 .235E-03 .230E-03 .215E-03 .180E-03 .132E-03 .981E-04 .851E-04 .830E-04 .762E-04 .607E-04 .451E-04 .368E-04 .354E-04 .330E-04 .261E-04 .199E-04 .172E-04 .167E-04 .144E-04 .109E-04 .911E-05 .884E-05 .762E-05 .588E-05 END of PSCTR-controll parameters local part 71.8095875659990810 .12622168E+03 .12620307E+03 .12614727E+03 .12605432E+03 .12592428E+03 .12575724E+03 .12555332E+03 .12531268E+03 .12503548E+03 .12472193E+03 .12437229E+03 .12398682E+03 .12356582E+03 .12310965E+03 .12261868E+03 .12209330E+03 .12153397E+03 .12094116E+03 .12031536E+03 .11965712E+03 .11896699E+03 .11824556E+03 .11749345E+03 .11671129E+03 .11589975E+03 .11505952E+03 .11419131E+03 .11329585E+03 .11237389E+03 .11142621E+03 .11045361E+03 .10945690E+03 .10843693E+03 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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 = 2.174 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 core radius for depl-charge QCUT = -5.749; QGAM = 11.498 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 5.82 5.55 5.41 5.15 5.03 4.78 4.55 4.43 4.21 3.99 3.89 3.69 3.50 3.32 3.14 2.98 2.82 2.67 2.53 2.34 2.21 2.10 1.93 1.83 1.73 1.60 1.47 1.40 1.29 1.19 1.09 1.01 .927 .853 .785 .722 .645 .592 .528 .485 .431 .384 .341 .303 .268 .237 .210 .179 .158 .134 .114 .993E-01 .835E-01 .700E-01 .564E-01 .468E-01 .387E-01 .306E-01 .240E-01 .186E-01 .143E-01 .109E-01 .820E-02 .580E-02 .425E-02 .290E-02 .195E-02 .129E-02 .807E-03 .543E-03 .367E-03 .278E-03 .239E-03 .227E-03 .226E-03 .225E-03 .218E-03 .204E-03 .181E-03 .156E-03 .126E-03 .979E-04 .732E-04 .517E-04 .367E-04 .273E-04 .224E-04 .204E-04 .200E-04 .199E-04 .192E-04 .177E-04 .150E-04 .121E-04 .908E-05 .671E-05 .508E-05 .434E-05 .410E-05 .408E-05 END of PSCTR-controll parameters local part 170.075338972103111 .24447334E+01 .24444080E+01 .24434286E+01 .24417965E+01 .24395122E+01 .24365762E+01 .24329896E+01 .24287533E+01 .24238690E+01 .24183383E+01 .24121635E+01 .24053474E+01 .23978929E+01 .23898038E+01 .23810842E+01 .23717390E+01 .23617734E+01 .23511935E+01 .23400059E+01 .23282175E+01 .23158361E+01 .23028700E+01 .22893280E+01 .22752193E+01 .22605536E+01 .22453412E+01 .22295927E+01 .22133191E+01 .21965318E+01 .21792428E+01 .21614641E+01 .21432084E+01 .21244886E+01 .21053180E+01 .20857105E+01 .20656802E+01 .20452415E+01 .20244096E+01 .20031998E+01 .19816278E+01 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