Dear All:
Is the pnma space group a simple orthorhombic lattice ?
Because an error occurred after running the following input file.
I appreciate any help.
Mohamed
title "CuSO4"
echo
start cuos2
memory 4000 mb
permanent_dir ./perm
scratch_dir ./perm
geometry
system crystal
lat_a 8.409d0
lat_b 6.709d0
lat_c 4.833d0
alpha 90.d0
beta= 90.d0
gamma 90.d0
end
Symmetry Pnma
Cu 0 0.00000 0.00000 0.00000
S 0.18363 0.25000 0.44979
O 0.12930 0.25000 0.73530
O 0.36460 0.25000 0.43850
O 0.13280 0.06740 0.30830
end
set nwpw:cif_filename cuos-nwchem
nwpw
simulation_cell
ngrid: 24 24 24
end
ewald_ncut: 4
XC pbe96
lmbfgs
tolerances 1.e-6 1.e-6
monkhorst-pack 3 3 3
end
task band energy
nwpw
virtual 4
brillouin_zone
path simple-orthorhombic gamma x gamma y
end
zone_structure_name ortho
end
task band structure
=
The output ended by the following massages:=20
Total BAND energy -0.4584064420E+03
Self-Consistent Potential Generated
output psi filename:./perm/cuos2.movecs
control_num_kvectors_structure: failed
current input line :=20
An error occured in the Runtime Database
For more information see the NWChem manual at http://nwchemgit.github.io/i=
ndex.php/NWChem_Documentation
For further details see manual section:0
1:1:control_num_kvectors_structure: failed:: 0
(rank:1 hostname:linux-265v pid:8565):ARMCI DASSERT fail. ../../ga-5-1/armc=
i/src/common/armci.c:ARMCI_Error():208 cond:0
control_num_kvectors_structure:
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