| <?xml version="1.0" encoding="UTF-8" ?> |
| <psml version="1.1" energy_unit="hartree" length_unit="bohr" |
| uuid="297821e0-be41-11e7-6802-e1ff7dfff095" |
| xmlns="http://esl.cecam.org/PSML/ns/1.1"> |
| <provenance creator="ONCVPSP-3.3.0+psml-3.3.0-73 (scalar-relativistic)" |
| date="2017-10-31"> |
| <annotation action="semilocal-pseudopotential-generation" |
| action-cont="projectors-generation" /> |
| <input-file name="oncvpsp-input"> |
| <![CDATA[# atsym z nc nv iexc psfile |
| C 6 1 2 4 upf |
| # n l f |
| 1 0 2.0 |
| 2 0 2.0 |
| 2 1 2.0 |
| # lmax |
| 1 |
| # l rc ep ncon nbas qcut |
| 0 1.2 0.0 4 7 9.0 |
| 1 1.25 0.0 4 8 9.4 |
| # lloc lpopt rc5 dvloc0 |
| 4 5 1.2 0.0 |
| # l nproj debl |
| 0 2 2.0 |
| 1 2 1.5 |
| # icmod fcfact |
| 3 4 1.55 |
| # epsh1 epsh2 depsh |
| -12.0 12.0 0.02 |
| # rlmax drl |
| 6.0 0.01 |
| 0 |
| ]]> |
| </input-file> |
| </provenance> |
| <pseudo-atom-spec atomic-label="C" atomic-number="6" z-pseudo="4" |
| flavor="Hamann's oncvpsp" relativity="scalar" spin-dft="no" |
| core-corrections="yes"> |
| <annotation pseudo-energy="-5.38893868603" /> |
| <exchange-correlation> |
| <annotation oncvpsp-xc-code="4" oncvpsp-xc-type="GGA -- Perdew-Burke-Ernzerhof" /> |
| <libxc-info number-of-functionals="2"> |
| <functional name="Perdew, Burke & Ernzerhof (GGA)" type="exchange" id="101" /> |
| <functional name="Perdew, Burke & Ernzerhof (GGA)" type="correlation" |
| id="130" /> |
| </libxc-info> |
| </exchange-correlation> |
| <valence-configuration total-valence-charge="4"> |
| <shell n="2" l="s" occupation="2" /> |
| <shell n="2" l="p" occupation="2" /> |
| </valence-configuration> |
| </pseudo-atom-spec> |
| <grid npts="457"> |
| <annotation type="sampled from oncvpsp log grid" |
| recipe="r(i:1..N) = r1*exp(a*(i-1)) + r=0; resampled" |
| recipe-cont="r1: scale; a: step" scale="0.833333333333E-04" |
| step="0.119285708653E-01" delta="0.500000000000E-02" rmax="44.1860389071" /> |
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| </grid> |
| <valence-charge total-charge="4" is-unscreening-charge="yes" |
| rescaled-to-z-pseudo="no"> |
| <radfunc> |
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|
|
