50 lines
906 B
Plaintext
50 lines
906 B
Plaintext
# ATOM AND REFERENCE CONFIGURATION
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# atsym z nc nv iexc psfile
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Sc 21.00 3 4 -1012 upf
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#
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# n l f energy (Ha)
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1 0 2.00
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2 0 2.00
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2 1 6.00
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3 0 2.00
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3 1 6.00
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3 2 1.00
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4 0 2.00
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#
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# PSEUDOPOTENTIAL AND OPTIMIZATION
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# lmax
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2
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#
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# l, rc, ep, ncon, nbas, qcut
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0 1.35000 -2.01069 4 9 8.60000
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1 1.35000 -1.23357 4 8 9.00000
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2 1.65000 -0.12591 4 8 9.00000
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#
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# LOCAL POTENTIAL
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# lloc, lpopt, rc(5), dvloc0
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4 5 1.30000 0.00000
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#
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# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
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# l, nproj, debl
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0 2 1.85295
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1 2 2.00000
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2 2 2.00000
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#
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# MODEL CORE CHARGE
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# icmod, fcfact, rcfact
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3 5.00000 1.25000
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#
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# LOG DERIVATIVE ANALYSIS
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# epsh1, epsh2, depsh
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-12.00 12.00 0.02
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#
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# OUTPUT GRID
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# rlmax, drl
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6.00 0.01
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#
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# TEST CONFIGURATIONS
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# ncnf
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0
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# nvcnf
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# n l f
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