Hi,
I am having some problem when I am trying to do a band_dplot for the following input file:
start MgMOF-74
title "MgMOF-74"
memory 50000 mb
geometry
system crystal
lat_a 2.6136
lat_b 2.6136
lat_c 0.6942
alpha 90
beta 90
gamma 120
end
symmetry R-3
Mg 0.64159 0.68514 0.47189
O 0.96943 0.29776 0.36038
O 0.92763 0.23048 0.6102
O 0.25494 0.94205 0.67383
C 0.92667 0.2458 0.42703
C 0.87918 0.20711 0.29083
C 0.21254 0.88926 0.7549
C 0.1663 0.84759 0.63558
H 0.16529 0.85803 0.47918
end
nwpw
ewald_rcut 3.0
ewald_ncut 1
xc pbe96
lmbfgs
cutoff 20
end
task band energy
nwpw
band_dplot
elf restricted
density total MgCO2.cube
end
task band band_dplot
however I am getting this error:
Pneb_w_diag: ZHEEV failed*********
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
Pneb_w_diag: ZHEEV failed*********
I was wondering is it because my co-ordinate problem, however when I change to X Y Z co-ordinate instead of Cartesian, the same problem occurs.
Thank you for your help!
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