mirror of https://github.com/abinit/abinit.git
20 lines
1.3 KiB
Plaintext
20 lines
1.3 KiB
Plaintext
C 6 ! Atomic name and number
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LDA-PW scalarrelativistic loggrid 801 logderivrange -10 40 1000 ! XC approx., SE type, gridtype, # pts, logderiv
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2 2 0 0 0 0 ! maximum n for each l: 2s,2p,0d,0f..
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2 1 2 ! Partially filled shell: 2p^2
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0 0 0 ! Stop marker
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c ! 1s - core
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v ! 2s - valence
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v ! 2p - valence
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1 ! l_max treated = 1
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1.3 ! core radius r_c
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n ! no more unoccupied s-states
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n ! no more unoccupied p-states
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vanderbilt ! vanderbilt scheme for finding projectors
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2 0 ! localisation scheme
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1.3 ! Core radius for occ. 2s state
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1.3 ! Core radius for occ. 2p state
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XMLOUT ! Run atompaw2abinit converter
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prtcorewf noxcnhat nospline noptim ! XML conversion options
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END ! Exit
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