PAW Cu 11.0000000000000000 parameters from PSCTR are: VRHFIN =Cu: d10 p1 LEXCH = 91 EATOM = 1393.0707 eV, 102.3878 Ry TITEL = PAW Cu LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 63.546; ZVAL = 11.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) ENMAX = 273.246; ENMIN = 204.934 eV RCLOC = 1.712 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 516.456 DEXC = -.002 RMAX = 2.789 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.302 core radius for depl-charge QCUT = -4.481; QGAM = 8.963 optimization parameters Description l E TYP RCUT TYP RCUT 2 .000 23 2.300 2 .000 23 2.300 0 .000 23 2.300 0 .000 23 2.300 1 -.200 23 2.300 1 .000 23 2.300 3 .000 7 .000 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 109. 107. 107. 105. 105. 103. 101. 100. 98.5 96.5 95.5 93.4 91.1 88.8 86.4 84.0 81.5 78.9 76.2 72.2 69.5 66.7 62.6 59.8 57.1 53.0 49.0 46.4 42.5 38.8 35.2 31.8 28.5 25.5 22.6 20.0 16.8 14.6 12.0 10.2 8.21 6.50 5.06 3.87 2.91 2.15 1.55 .995 .678 .404 .231 .144 .806E-01 .493E-01 .352E-01 .324E-01 .322E-01 .315E-01 .287E-01 .242E-01 .187E-01 .135E-01 .920E-02 .578E-02 .414E-02 .334E-02 .317E-02 .315E-02 .295E-02 .256E-02 .196E-02 .137E-02 .935E-03 .701E-03 .618E-03 .611E-03 .588E-03 .510E-03 .381E-03 .272E-03 .198E-03 .172E-03 .169E-03 .159E-03 .131E-03 .953E-04 .698E-04 .596E-04 .584E-04 .539E-04 .420E-04 .309E-04 .246E-04 .238E-04 .222E-04 .174E-04 .127E-04 .110E-04 .107E-04 .921E-05 END of PSCTR-controll parameters local part 81.2582175088937078 .11564109E+03 .11562248E+03 .11556663E+03 .11547362E+03 .11534354E+03 .11517650E+03 .11497269E+03 .11473230E+03 .11445558E+03 .11414280E+03 .11379428E+03 .11341039E+03 .11299150E+03 .11253807E+03 .11205054E+03 .11152943E+03 .11097527E+03 .11038864E+03 .10977013E+03 .10912037E+03 .10844003E+03 .10772980E+03 .10699039E+03 .10622254E+03 .10542702E+03 .10460461E+03 .10375613E+03 .10288239E+03 .10198426E+03 .10106260E+03 .10011830E+03 .99152254E+02 .98165391E+02 .97158642E+02 .96132952E+02 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parameters from PSCTR are: VRHFIN =O: s2p4 LEXCH = 91 EATOM = 433.0277 eV, 31.8266 Ry TITEL = PAW O_s LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 1.700; RWIGS = .900 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 202.667 eV RCLOC = 1.014 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 412.352 DEXC = .000 RMAX = 2.805 core radius for proj-oper RDEP = 2.002 core radius for depl-charge QCUT = -4.457; QGAM = 8.913 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.500 0 .000 23 1.500 1 .000 23 1.900 1 .000 23 1.900 2 .000 7 .000 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 113. 110. 109. 106. 104. 101. 98.4 96.8 93.7 90.5 88.9 85.7 82.5 79.2 76.0 72.8 69.7 66.5 63.4 58.9 56.0 53.1 48.9 46.2 43.6 39.9 36.3 34.1 30.9 27.9 25.1 22.5 20.1 17.9 15.8 14.0 11.8 10.3 8.57 7.42 6.07 4.93 3.97 3.16 2.49 1.94 1.49 1.06 .791 .540 .360 .256 .165 .105 .614E-01 .410E-01 .295E-01 .227E-01 .196E-01 .181E-01 .167E-01 .151E-01 .132E-01 .108E-01 .878E-02 .672E-02 .510E-02 .392E-02 .304E-02 .255E-02 .217E-02 .187E-02 .158E-02 .131E-02 .102E-02 .812E-03 .645E-03 .547E-03 .493E-03 .462E-03 .420E-03 .360E-03 .287E-03 .211E-03 .156E-03 .127E-03 .119E-03 .119E-03 .113E-03 .976E-04 .754E-04 .573E-04 .448E-04 .406E-04 .390E-04 .360E-04 .306E-04 .252E-04 .206E-04 .178E-04 END of PSCTR-controll parameters local part 98.2657514061040160 .27745586E+02 .27742923E+02 .27734962E+02 .27721698E+02 .27703138E+02 .27679293E+02 .27650175E+02 .27615800E+02 .27576187E+02 .27531357E+02 .27481337E+02 .27426153E+02 .27365838E+02 .27300426E+02 .27229955E+02 .27154468E+02 .27074008E+02 .26988623E+02 .26898365E+02 .26803288E+02 .26703450E+02 .26598910E+02 .26489733E+02 .26375985E+02 .26257734E+02 .26135052E+02 .26008014E+02 .25876695E+02 .25741174E+02 .25601532E+02 .25457851E+02 .25310218E+02 .25158719E+02 .25003443E+02 .24844479E+02 .24681922E+02 .24515864E+02 .24346403E+02 .24173635E+02 .23997659E+02 .23818577E+02 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