abinit/tests/Pspdir/Si_KJ_mod.xml

<?xml  version="1.0"?>
<paw_dataset version="0.7">
<atom symbol="Si" Z="14.00" core="10.00" valence="4.00"/>
<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 07/04/2017, 13:19:25.647
 JTH table v1.0
 The input file is available at the end of this file
 Atompaw -->
<ae_energy kinetic="  2.89249190321657295E+02" xc=" -1.95959903535641224E+01"
  electrostatic=" -5.58474784208405481E+02" total=" -2.88821584240312291E+02"/>
<core_energy kinetic="  2.83930195503185701E+02"/>
<paw_radius rc=" 1.9094498728"/>
<valence_states>
  <state n=" 3" l="0" f=" 2.0000000E+00" rc=" 1.9094498728" e="-3.9979969E-01" id= "Si1"/>
  <state        l="0"                    rc=" 1.9094498728" e=" 1.2500000E+00" id= "Si2"/>
  <state n=" 3" l="1" f=" 2.0000000E+00" rc=" 1.9094498728" e="-1.5298097E-01" id= "Si3"/>
  <state        l="1"                    rc=" 1.9094498728" e=" 2.2500000E+00" id= "Si4"/>
</valence_states>
<radial_grid eq="r=a*(exp(d*i)-1)" a=" 4.3309254207421976E-04" d=" 6.0632955890390769E-03" istart="0" iend=" 2000" id="log1">
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<exact_exchange core-core=" -1.9059087720856265E+01"/>
<!-- Program:  atompaw - input data follows: 
Si 14
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 2001
3 3 0 0 0 0
3 1 2
0 0 0
c
c
v
c
v
1
1.9 1.6 1.75 1.2
y
2.5
n
y
4.5
n
custom polynom2 7 10.0 vanderbiltortho besselshape
2 -1.0  ultrasoft
1.9
1.9
1.9
1.9
XMLOUT
usexcnhat
END
 Program:  atompaw - input end -->
</paw_dataset>