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<?xml version="1.0" encoding="UTF-8"?>
<paw_dataset version="0.7">
<atom symbol="O" Z="8.00" core="2.00" valence="6.00"/>
<pw_ecut low="17.50" medium="17.50" high="17.50"/>
<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, 15:01:02.131
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=" 7.48959890837409432E+01" xc=" -8.27507440195338972E+00" electrostatic=" -1.41622749052978463E+02" total=" -7.50018343711904549E+01"/>
<core_energy kinetic=" 5.82972766120903074E+01"/>
<paw_radius rc=" 1.4146523028"/>
<valence_states>
<state n=" 2" l="0" f=" 2.0000000E+00" rc=" 1.4146523028" e="-8.8057208E-01" id="O1"/>
<state l="0" rc=" 1.4146523028" e=" 1.0000000E+00" id="O2"/>
<state n=" 2" l="1" f=" 4.0000000E+00" rc=" 1.4146523028" e="-3.3186932E-01" id="O3"/>
<state l="1" rc=" 1.4146523028" e=" 1.0000000E+00" id="O4"/>
</valence_states>
<radial_grid eq="r=a*(exp(d*i)-1)" a=" 7.2565451479132193E-04" d=" 5.8052361183305754E-03" istart="0" iend=" 2000" id="log1">
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<exact_exchange_X_matrix>
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<exact_exchange core-core=" -4.7255597122225002E+00"/>
<!-- Program: atompaw - input data follows:
O 8
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 2001
2 2 0 0 0 0
2 1 4
0 0 0
c
v
v
1
1.41 1.2 1.4 1.2
y
2
n
y
2
n
VANDERBILT
2 2.5 ultrasoft
1.41
1.41
1.41
1.41
XMLOUT
default
END
Program: atompaw - input end -->
</paw_dataset>
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