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abinit/tests/tutorial/Input/tpaw2_PAW_datasets/Ni.PBE-paw.rso.xml

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<?xml version="1.0"?>
<paw_dataset version="0.7">
<!-- PAW-XML specification: http://esl.cecam.org/Paw-xml -->
<atom symbol="Ni" Z="28.00" core="18.00" valence="10.00"/>
<xc_functional type="GGA" name="PBE"/>
<generator type="scalar-relativistic" name="atompaw-4.1.0.6" orthogonalisation="gramschmidt"/>
<!-- Atompaw 4.1.0.6
Contact info: Natalie Holzwarth
email: natalie@wfu.edu, web: pwpaw.wfu.edu
Energy units=Hartree, length units=bohr
PAW functions generated on 03/25/2020, 12:15:11.342
The input file is available at the end of this file
Atompaw -->
<ae_energy kinetic=" 1.54165686916885920E+03" xc=" -6.32271980146899395E+01"
electrostatic=" -2.99896687173672990E+03" total=" -1.52053720058255476E+03"/>
<core_energy kinetic=" 1.46734502120880052E+03"/>
<paw_radius rc=" 2.31145012469019"/>
<valence_states>
<state n=" 4" l="0" f=" 2.0000000E+00" rc=" 2.3114501247" e="-2.0737773E-01" id= "Ni1"/>
<state l="0" rc=" 2.3114501247" e=" 1.5000000E+00" id= "Ni2"/>
<state n=" 4" l="1" f=" 0.0000000E+00" rc=" 2.3114501247" e="-4.5017877E-02" id= "Ni3"/>
<state l="1" rc=" 2.3114501247" e=" 2.0000000E+00" id= "Ni4"/>
<state n=" 3" l="2" f=" 8.0000000E+00" rc=" 2.3114501247" e="-3.2611821E-01" id= "Ni5"/>
<state l="2" rc=" 2.3114501247" e=" 5.0000000E-01" id= "Ni6"/>
</valence_states>
<radial_grid eq="r=a*(exp(d*i)-1)" a=" 6.0270380411551105E-04" d=" 1.6875706515234311E-02" istart="0" iend=" 699" id="log1">
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-1.2570784723561612E-01 -1.0732793566236563E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 -1.7339769912549929E-02
-1.3948335964652508E-01 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 -1.3948335964652508E-01
-2.2155628760339012E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 -5.5457277328699872E-01 -8.9093373050543198E-02
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
0.0000000000000000E+00 -8.9093373050543198E-02 -4.5524977540647903E-02
</exact_exchange_X_matrix>
<exact_exchange core-core=" -5.2700240846708965E+01"/>
<!-- Program: atompaw - input data follows:
Ni 28 ! Definition of material
GGA-PBE scalarrelativistic loggrid 700 ! All-electrons calc.: GGA+scalar-relativstic - log.grid with 2000 pts
4 4 3 0 0 0 ! Max. n per angular momentum: 4s 3p 3d
3 2 8 ! Partially occupied states: 3d: occ=8
4 1 0 ! 4p: occ=0
0 0 0 ! End of occupation section
c ! 1s: core state
c ! 2s: core state
c ! 3s: core state
v ! 4s: valence state
c ! 2p: core state
c ! 3p: core state
v ! 4p: valence state
v ! 3d: valence state
2 ! Max. l for partial waves basis
2.3 ! r_PAW radius
y ! Do we add an additional s partial wave ? yes
3. ! Reference energy for this new s partial wave (Ryd)
n ! Do we add an additional s partial wave ? no
y ! Do we add an additional p partial wave ? yes
4. ! Reference energy for this p new partial wave (Ryd)
n ! Do we add an additional p partial wave ? no
y ! Do we add an additional d partial wave ? yes
1. ! Reference energy for this new d partial wave (Ryd)
n ! Do we add an additional s partial wave ? no
bloechl ! Scheme for PS partial waves and projectors
3 0. troulliermartins ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
XMLOUT
rsoptim 8. 2 0.0001 ! All parameters set to default for ABINIT file
END
Program: atompaw - input end -->
</paw_dataset>
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