On entry to DLASCL parameter number 5 had an illegal value


Just Got Here
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


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