echo
start Ceria
title "Ceria"
geometry units angstroms
system crystal units angstroms
lat_a 5.411d0
lat_b 5.411d0
lat_c 5.411d0
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
O 4.54592 -11.29792 -9.96235
O 1.84042 -11.29792 -7.25685
O 4.54592 -11.29792 -7.25685
Ce 0.48767 -12.65067 -3.19860
Ce 3.19317 -12.65067 -5.90410
O 4.54592 -11.29792 -4.55135
O 1.84042 -11.29792 -1.84585
O 4.54592 -11.29792 -1.84585
O 1.84042 -11.29792 -4.55135
O 4.54592 -5.88692 -15.37335
O 4.54592 -8.59242 -12.66785
O 1.84042 -5.88692 -12.66785
O 4.54592 -5.88692 -12.66785
O 1.84042 -8.59242 -9.96235
Ce 0.48767 -7.23967 -8.60960
Ce 3.19317 -9.94517 -8.60960
Ce 3.19317 -7.23967 -11.31510
O 4.54592 -5.88692 -9.96235
O 4.54592 -8.59242 -7.25685
O 1.84042 -5.88692 -7.25685
O 1.84042 -8.59242 -7.25685
O 4.54592 -5.88692 -7.25685
O 1.84042 -5.88692 -9.96235
O 4.54592 -8.59242 -9.96235
Ce 0.48767 -9.94517 -5.90410
O 1.84042 -8.59242 -4.55135
Ce 3.19317 -9.94517 -3.19860
Ce 3.19317 -7.23967 -5.90410
O 4.54592 -5.88692 -4.55135
O 4.54592 -8.59242 -1.84585
O 4.54592 -5.88692 -1.84585
O 4.54592 -8.59242 -4.55135
O 4.54592 -8.59242 0.85965
Ce 3.19317 -4.53417 -8.60960
O 4.54592 -3.18142 -7.25685
O 4.54592 -3.18142 -4.55135
O 7.25142 -11.29792 -12.66785
O 7.25142 -14.00342 -9.96235
Ce 5.89867 -12.65067 -8.60960
O 7.25142 -11.29792 -7.25685
O 9.95692 -11.29792 -7.25685
O 7.25142 -11.29792 -9.96235
O 7.25142 -11.29792 -4.55135
O 7.25142 -8.59242 -15.37335
Ce 5.89867 -7.23967 -14.02060
O 7.25142 -5.88692 -12.66785
O 7.25142 -8.59242 -12.66785
O 9.95692 -5.88692 -12.66785
O 7.25142 -5.88692 -15.37335
Ce 5.89867 -9.94517 -11.31510
O 7.25142 -8.59242 -9.96235
Ce 5.89867 -7.23967 -8.60960
Ce 8.60417 -9.94517 -8.60960
Ce 8.60417 -7.23967 -11.31510
O 9.95692 -5.88692 -9.96235
O 9.95692 -8.59242 -7.25685
O 7.25142 -5.88692 -7.25685
O 7.25142 -8.59242 -7.25685
O 9.95692 -5.88692 -7.25685
O 7.25142 -5.88692 -9.96235
O 9.95692 -8.59242 -9.96235
Ce 5.89867 -9.94517 -5.90410
O 7.25142 -8.59242 -4.55135
Ce 5.89867 -7.23967 -3.19860
Ce 8.60417 -9.94517 -3.19860
Ce 8.60417 -7.23967 -5.90410
O 7.25142 -8.59242 -1.84585
O 9.95692 -8.59242 -4.55135
Ce 5.89867 -9.94517 -0.49310
Ce 8.60417 -4.53417 -14.02060
O 9.95692 -3.18142 -12.66785
Ce 5.89867 -4.53417 -11.31510
O 7.25142 -3.18142 -9.96235
Ce 8.60417 -4.53417 -8.60960
O 7.25142 -3.18142 -7.25685
O 9.95692 -3.18142 -9.96235
Ce 5.89867 -4.53417 -5.90410
Ce 11.30967 -7.23967 -8.60960
Ce 11.30967 -9.94517 -5.90410
Ce 11.30967 -4.53417 -11.31510
C 7.85969 -4.68872 -4.10896
O 7.31134 -5.82021 -4.74190
O 7.36935 -3.54181 -4.75063
end
constraints
fix atom 1:30
fix atom 32 34 35 37:58
fix atom 60:63 70:73
end
basis
Ce library "stuttgart rsc 1997 ecp"
end
BASIS cartesian
C library "6-311G** Polarization"
O library "6-311G** Polarization"
end
ecp
Ce library "stuttgart rsc 1997 ecp"
end
pspw
TOLERANCES 1.0e-5 1.0e-5
WAVEFUNCTION_CUTOFF 30
ENERGY_CUTOFF 300
simulation_cell units angstroms
LATTICE units angstroms
lat_a 5.411d0
lat_b 5.411d0
lat_c 5.411d0
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
boundary_conditions periodic
ngrid 16 16 16
end
loop 100 100
xc b3lyp
unrestricted
end
set nwpw:minimizer 5
task pspw optimize
|
