51 lines
921 B
Plaintext
51 lines
921 B
Plaintext
# ATOM AND REFERENCE CONFIGURATION
|
|
# atsym z nc nv iexc psfile
|
|
As 33.00 5 3 4 upf
|
|
#
|
|
# n l f energy (Ha)
|
|
1 0 2.00
|
|
2 0 2.00
|
|
2 1 6.00
|
|
3 0 2.00
|
|
3 1 6.00
|
|
3 2 10.00
|
|
4 0 2.00
|
|
4 1 3.00
|
|
#
|
|
# PSEUDOPOTENTIAL AND OPTIMIZATION
|
|
# lmax
|
|
2
|
|
#
|
|
# l, rc, ep, ncon, nbas, qcut
|
|
0 1.75000 -0.53265 3 8 5.30000
|
|
1 1.70000 -0.19091 4 8 6.00000
|
|
2 1.80000 -1.49370 4 7 9.00000
|
|
#
|
|
# LOCAL POTENTIAL
|
|
# lloc, lpopt, rc(5), dvloc0
|
|
4 5 1.60000 0.00000
|
|
#
|
|
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
|
|
# l, nproj, debl
|
|
0 2 4.50000
|
|
1 2 4.80000
|
|
2 2 2.50000
|
|
#
|
|
# MODEL CORE CHARGE
|
|
# icmod, fcfact, rcfact
|
|
3 5.00000 1.40000
|
|
#
|
|
# LOG DERIVATIVE ANALYSIS
|
|
# epsh1, epsh2, depsh
|
|
-12.00 12.00 0.02
|
|
#
|
|
# OUTPUT GRID
|
|
# rlmax, drl
|
|
6.00 0.01
|
|
#
|
|
# TEST CONFIGURATIONS
|
|
# ncnf
|
|
0
|
|
# nvcnf
|
|
# n l f
|