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<?xml version="1.0" encoding="UTF-8"?>
<paw_dataset version="0.7">
<atom symbol="C" Z="6.00" core="2.00" valence="4.00"/>
<pw_ecut low="12.00" 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 02/16/2016, 16:53:23.466
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=" 3.76641714480254564E+01" xc=" -5.07784586830780960E+00" electrostatic=" -7.03511388818150039E+01" total=" -3.77648133020972452E+01"/>
<core_energy kinetic=" 3.19190840187985856E+01"/>
<paw_radius rc=" 1.5073670273"/>
<valence_states>
<state n=" 2" l="0" f=" 2.0000000E+00" rc=" 1.4001346570" e="-5.0533475E-01" id="C1"/>
<state l="0" rc=" 1.4001346570" e=" 1.5000000E+00" id="C2"/>
<state n=" 2" l="1" f=" 2.0000000E+00" rc=" 1.5073670273" e="-1.9423792E-01" id="C3"/>
<state l="1" rc=" 1.5073670273" e=" 1.5000000E+00" id="C4"/>
</valence_states>
<radial_grid eq="r=a*(exp(d*i)-1)" a=" 9.4548737315239002E-04" d=" 5.6729242389143399E-03" istart="0" iend=" 2000" id="log1">
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<exact_exchange core-core=" -3.4877129058929817E+00"/>
<!-- Program: atompaw - input data follows:
C 6 ! Definition of material
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 2001
2 2 0 0 0 0 ! Max. n per angular momentum: 4s 3p 3d
2 0 2.0
2 1 2.0
0 0 0
c
v
v
1 ! Max. l for partial waves basis
1.5 1.3 1.5 0.6 ! r_PAW radius
y
3.0
n
y !
3.0
n ! Do we add an additional d partial wave ? no
Vanderbilt
2 0.5 ultrasoft ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
1.4 ! r_c matching radius for first s partial wav
1.4 ! r_c matching radius for second s partial wave
1.5 ! r_c matching radius for first p partial wave
1.5 ! r_c matching radius for second p partial wave
XMLOUT
default
END
Program: atompaw - input end -->
</paw_dataset>
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