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<?xml version="1.0" encoding="UTF-8"?>
<paw_dataset version="0.7">
<atom symbol="Al" Z="13.00" core="10.00" valence="3.00"/>
<pw_ecut low="10.00" medium="12.00" high="15.00"/>
<xc_functional type="GGA" name="PBE"/>
<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 10/13/2015, 15:01:11.500
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=" 2.43126314609836840E+02" xc=" -1.84309747282670848E+01" electrostatic=" -4.67380026368627853E+02" total=" -2.42684686487058144E+02"/>
<core_energy kinetic=" 2.40311090270378088E+02"/>
<paw_radius rc=" 1.9036330747"/>
<valence_states>
<state n=" 3" l="0" f=" 2.0000000E+00" rc=" 1.9036330747" e="-2.8491421E-01" id="Al1"/>
<state l="0" rc=" 1.9036330747" e=" 1.5000000E+00" id="Al2"/>
<state n=" 3" l="1" f=" 1.0000000E+00" rc=" 1.9036330747" e="-9.9667813E-02" id="Al3"/>
<state l="1" rc=" 1.9036330747" e=" 2.0000000E+00" id="Al4"/>
</valence_states>
<radial_grid eq="r=a*(exp(d*i)-1)" a=" 4.6377476804347937E-04" d=" 6.0290719845652319E-03" istart="0" iend=" 2000" id="log1">
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<exact_exchange_X_matrix>
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<exact_exchange core-core=" -1.7367749082861042E+01"/>
<!-- Program: atompaw - input data follows:
Al 13
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 2001
3 3 0 0 0 0
3 1 1
0 0 0
c
c
v
c
v
1
1.9 1.6 1.6 1.7
y
3.0
n
y
4.0
n
custom rrkj
2 0.0
1.9
1.9
1.9
1.9
XMLOUT
default
END
Program: atompaw - input end -->
</paw_dataset>
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