abinit/tests/Pspdir/Psdj_paw_pw_std/Li.xml

<?xml  version="1.0"?>
<paw_dataset version="0.7">
<atom symbol="Li" Z="3.00" core="0.00" valence="3.00"/>
<pw_ecut low="10.00" medium="10.00" high="10.00"/>
<xc_functional type="LDA" name="PW"/>
<generator type="scalar-relativistic" name="atompaw-4.0.0.12"/>
<!-- Atompaw 4.0.0.12
 Contact info: Natalie Holzwarth
 email: natalie@wfu.edu, web: pwpaw.wfu.edu
 Energy units=Hartree, length units=bohr
 PAW functions generated on 03/29/2016, 15:39:23.860
 by F. Jollet and M.Torrent
 JTH table v1.0
 The input file is available at the end of this file
 Atompaw -->
<ae_energy kinetic="  7.23927054794011582E+00" xc=" -1.65197942501623851E+00"
  electrostatic=" -1.29226919681528631E+01" total=" -7.33540084522897295E+00"/>
<core_energy kinetic="  0.00000000000000000E+00"/>
<paw_radius rc=" 1.6026475062"/>
<valence_states>
  <state n=" 1" l="0" f=" 2.0000000E+00" rc=" 1.3002367204" e="-1.8783780E+00" id= "Li1"/>
  <state n=" 2" l="0" f=" 1.0000000E+00" rc=" 1.3002367204" e="-1.0560789E-01" id= "Li2"/>
  <state        l="0"                    rc=" 1.3002367204" e=" 1.0000000E+00" id= "Li3"/>
  <state n=" 2" l="1" f=" 0.0000000E+00" rc=" 1.6026475062" e="-4.1394092E-02" id= "Li4"/>
  <state        l="1"                    rc=" 1.6026475062" e=" 0.0000000E+00" id= "Li5"/>
</valence_states>
<radial_grid eq="r=a*(exp(d*i)-1)" a=" 1.7850588107887920E-03" d=" 5.3551764323663759E-03" istart="0" iend=" 2000" id="log1">
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<exact_exchange core-core="  0.0000000000000000E+00"/>
<!-- Program:  atompaw - input data follows: 
Li 3
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 2001
2 2 0 0 0 0
2 1 0
2 0 1
0 0 0
v
v
v
1
1.6 1.3 1.5 1.6
y
2.0
n
y
0.0
n
custom polynom2 4 10.0 vanderbiltortho besselshape
bessel
1.3
1.3
1.3
1.6
1.6
XMLOUT
default
END
 Program:  atompaw - input end -->
</paw_dataset>