Dear developers
How can I know if my code is using periodic boundary condition or not, since there is no reference in the output
this is my code
start nw
geometry
system crystal
lat_a 5.8d0
lat_b 5.8d0
lat_c 5.8d0
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
Na 0.4350000000E+01 0.1450000000E+01 0.1450000000E+01
Na 0.1450000000E+01 0.4350000000E+01 0.1450000000E+01
Na 0.1450000000E+01 0.1450000000E+01 0.4350000000E+01
Na 0.4350000000E+01 0.4350000000E+01 0.4350000000E+01
Cl 0.1450000000E+01 0.1450000000E+01 0.1450000000E+01
Cl 0.4350000000E+01 0.4350000000E+01 0.1450000000E+01
Cl 0.4350000000E+01 0.1450000000E+01 0.4350000000E+01
Cl 0.1450000000E+01 0.4350000000E+01 0.4350000000E+01
end
# STO-2G EMSL Basis Set Exchange Library 1/22/18 8:10 AM
# Elements References
# -------- ----------
# H - He: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969).
# Li - Ne:
# Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople, J. Chem. Phys.
# K - Kr: 52, 2769 (1970).
#
BASIS "ao basis" PRINT
#BASIS SET: (6s,4p) -> [3s,2p]
Na S
95.8910160 0.4301280
17.0685520 0.6789140
Na SP
4.6533520 0.0494720 0.5115410
1.1802130 0.9637820 0.6128200
Na SP
0.2840050 -0.2983990 0.3480470
0.0974390 1.2279830 0.7222520
#BASIS SET: (6s,4p) -> [3s,2p]
Cl S
229.9441040 0.4301280
40.9299350 0.6789140
Cl SP
15.0576100 0.0494720 0.5115410
3.8190080 0.9637820 0.6128200
Cl SP
0.8883460 -0.2983990 0.3480470
0.3047830 1.2279830 0.7222520
END
pspw
simulation_cell
Cell_Name: Small
boundary_conditions: periodic
lattice_vectors:
5.8 0.0 0.0
0.0 5.8 0.0
0.0 0.0 5.8
ngrid: 140 140 140
end
ewald_ncut 8
ewald_rcut 6
end
charge 0
property
mulliken
dipole
esp
efield
efieldgrad
electrondensity
shielding
end
task scf property
charge 1
dft
mult 2
xc b3lyp
fukui
print "Fukui information"
end
property
mulliken
dipole
esp
efield
efieldgrad
electrondensity
end
task dft propert
I would appreciate any help
Bests
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