From NWChem
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Posts 7
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| 2:09:44 PM PDT - Sun, Apr 8th 2012 |
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I started out with the experimental geometry:
title "NaNO3 - using R-3c symmetry"
echo
start NaNO3
memory 3000 mb
permanent_dir ./perm
scratch_dir ./scratch
geometry nocenter noautosym noautoz print
system crystal
lat_a 5.071
lat_b 5.071
lat_c 16.825
alpha 90.0
beta 90.0
gamma 120.0
end
symmetry R-3c
Na 0.00000 0.00000 0.00000
N 0.00000 0.00000 0.25000
O 0.24480 0.00000 0.25000
end
nwpw
ewald_rcut 3.0
ewald_ncut 8
xc lda
lmbfgs
end
task pspw energy
==
echo
title "optimization of NaNO3 LDA with PSPW method"
scratch_dir ./scratch
permanent_dir ./perm
restart NaNO3
memory 3000 mb
driver
maxiter 31
xyz NaNO3
end
task pspw optimize
==
Optimization did not converge:
@ 25 -367.55547778 -3.1D-10 0.00072 0.00028 0.00000 0.00000 3366.3
@ 26 -367.55547778 -3.0D-10 0.00072 0.00028 0.00000 0.00000 3464.1
@ 27 -367.55547778 -2.9D-10 0.00072 0.00028 0.00000 0.00000 3561.7
@ 28 -367.55547778 -2.8D-10 0.00072 0.00028 0.00000 0.00000 3659.3
@ 29 -367.55547778 -2.7D-10 0.00072 0.00028 0.00000 0.00000 3757.0
@ 30 -367.55547778 -2.6D-10 0.00072 0.00028 0.00000 0.00000 3854.5
@ 31 -367.55547778 -2.5D-10 0.00072 0.00028 0.00000 0.00000 3952.3
@ 31 -367.55547778 -2.5D-10 0.00072 0.00028 0.00000 0.00000 3952.3
=
Thanks for your help.
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