Hello,
I'm trying to run this code for TiO2 calculation
echo
title "TiO2_cell_optimization"
scratch_dir ./tmp
permanent_dir ./nwchem_out
geometry units angstrom noautoz noautosym nocenter print xyz
system crystal
lat_a 4.65327
lat_b 4.65327
lat_c 2.96920
alpha 90.0
beta 90.0
gamma 90.0
end
load format xyz TiO2_1x1x1.xyz
end
nwpw
monkhorst-pack 3 3 3
xc LDA
end
task band
I have this error
NWCHEM_NWPW_LIBRARY set to: </home/xxxx/nwchem/src/nwpw/libraryps/>
could not find library for Qq
The path is well configured and the concerned folder contains :
dependencies include_stamp nwpw_inp.fh ofpw_default pspw_old
development_psps library1 nwpw_libfile.F paw_default Spin_Orbit
GNUmakefile library2 nwpw_library.F pspw_default TETER
HGH_LDA MakeFile nwpw_set_library.F pspw_new TM
Is this an installation error ?
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