mirror of https://github.com/abinit/abinit.git
31 lines
2.3 KiB
Plaintext
31 lines
2.3 KiB
Plaintext
Ni 28 ! Definition of material
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GGA-PBE scalarrelativistic loggrid 2000 ! All-electrons calc.: GGA+scalar-relativstic - log.grid with 2000 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 8 ! Partially occupied states: 3d: occ=8
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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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c ! 3s: core state
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v ! 4s: valence state
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c ! 2p: core state
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c ! 3p: core 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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2.3 ! r_PAW radius
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y ! Do we add an additional s partial wave ? yes
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0.5 ! Reference energy for this new s partial wave (Ryd)
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n ! Do we add an additional s partial wave ? no
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y ! Do we add an additional p partial wave ? yes
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1. ! Reference energy for this p new partial wave (Ryd)
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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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0. ! 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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bloechl ! Scheme for PS partial waves and projectors
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3 0. troulliermartins ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
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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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