Here's the input :
echo
restart
memory 1500 mb
geometry full units angstrom noautoz nocenter noprint
[...]
symmetry c1
end
basis
C library 3-21g* file ~/libraries/
H library 3-21g* file ~/libraries/
Pd library lanl2dz_ecp file ~/libraries/
end
ecp
Pd library lanl2dz_ecp file ~/libraries/
end
set tolguess 1e-7
set geometry:actlist 1:108
driver
loose
maxiter 200
end
dft
direct
xc xpbe96 cpbe96
vectors input Pdarmchair7x11opt.movecs output Pdarmchair7x11opt.movecs
iterations 700
convergence ncyds 700
end
task dft optimize
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