59 lines
1.0 KiB
Plaintext
59 lines
1.0 KiB
Plaintext
# ATOM AND REFERENCE CONFIGURATION
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# atsym z nc nv iexc psfile
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Ta 73.00 10 4 4 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 10.00
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4 0 2.00
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4 1 6.00
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4 2 10.00
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4 3 14.00
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5 0 2.00
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5 1 6.00
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5 2 3.00
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6 0 2.00
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#
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# PSEUDOPOTENTIAL AND OPTIMIZATION
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# lmax
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3
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#
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# l, rc, ep, ncon, nbas, qcut
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0 1.70000 -2.68280 4 8 7.00000
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1 1.70000 -1.44789 4 8 7.40000
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2 1.70000 -0.13196 4 9 6.60000
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3 2.25000 0.50000 4 8 6.80000
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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 1.60000 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 2.48279
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1 2 1.50000
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2 2 1.80000
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3 2 2.50000
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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 1.36000
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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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