mirror of https://github.com/abinit/abinit.git
34 lines
2.7 KiB
Plaintext
34 lines
2.7 KiB
Plaintext
Ni 28 ! Definition of material
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GGA-PBE scalarrelativistic loggrid 1000 ! All-electrons calc.: GGA+scalar-relativstic - log.grid with 1000 pts
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4 4 3 0 0 0 ! Max. n per angular momentum: 4s 3p 3d
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3 2 9 ! Partially occupied states: 3d: occ=9 Excited configuration
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4 0 1 ! 4s: occ=1
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4 1 0 ! 4p: occ=0
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0 0 0 ! End of occupation section
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c ! 1s: core state
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c ! 2s: core state
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v ! 3s: valence state
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v ! 4s: valence state
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c ! 2p: core state
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v ! 3p: valence state
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v ! 4p: valence state
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v ! 3d: valence state
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2 ! Max. l for partial waves basis
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2.1 1.6 1.1 2.0 ! r_PAW, r_shape, r_Vloc, r_cpre radii
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n ! Do we add an additional s partial wave ? no
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n ! Do we add an additional p partial wave ? no
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y ! Do we add an additional d partial wave ? yes
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2.5 ! Reference energy for this new d partial wave (Ryd)
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n ! Do we add an additional s partial wave ? no
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custom rrkj besselshape ! Scheme for PS partial waves and projectors - Bessel shape function
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bessel ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
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1.9 ! r_c matching radius for first s partial wave
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1.9 ! r_c matching radius for second s partial wave
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1.7 ! r_c matching radius for first p partial wave
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1.7 ! r_c matching radius for second p partial wave
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2.0 ! r_c matching radius for first d partial wave
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2.0 ! r_c matching radius for second d partial wave
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XMLOUT ! Option for XML dataset creation
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default ! All parameters set to default for XML dataset
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END ! End of file
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