Dear all,
I seem to have a problem with symmetry groups. Apparently, whichever space group name or number I use with "symmetry" command, nwchem does not recognize it and uses P1 as indicated in .cif output. Is it a bug?
I also read this in the documentation :
"Since no space group symmetry is available yet other than P1, input of cell parameters is relative to the primitive cell. For example, this is the input required for the cubic face-centered type structure of bulk MgO." but why we have space group names available?
Here is my input:
(note that omitting "group" or using group number does not work either)
title "quartz"
start quartz
echo
memory 2048 mb
permanent_dir /work/chme412/kkoocheki/Quartz/perm
scratch_dir /work/chme412/kkoocheki/Quartz/scr
geometry units angstroms center noautosym noautoz print
system crystal
lat_a 4.916d0
lat_b 4.916d0
lat_c 5.4054d0
alpha 90.0d0
beta 90.0d0
gamma 120.0d0
end
symmetry group P3_221
O 0.4135 0.2669 0.1191
Si 0.4697 0.0 0.0
end
set nwpw:cif_filename quartz_geom_221
nwpw
lmbfgs
xc pw91lda
dft
mult 1
ewald_rcut 3.0
ewald_ncut 8
monkhorst-pack 4 4 4
cutoff 25.0
end
task band energy
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