I have met a problem when trying to calculate the transient spectra of H2, which is basically repeat the result of https://doi.org/10.1021/acs.jctc.5b00473. The input file is:
title "H2"
start h2
echo
scratch_dir ./scratch
permanent_dir ./perm
geometry "system" units angstroms noautoz noautosym nocenter
H 0.00000000 0.00000000 0.00000000
H 0.7299595 0.00000000 0.00000000
end
set geometry system
basis spherical print
* library 6-31G
end
dft
xc hfexch
end
tddft
nroots 5
notriplet
civecs
grad
root 1
print debug
end
end
task tddft gradient
unset rt_tddft:*
rt_tddft
tmax 1000.0
dt 0.1
load density h2.dmat
tag "ref"
print dipole
end
task dft rt_tddft
unset rt_tddft:*
rt_tddft
tmax 1000.0
dt 0.1
load density h2.dmat
tag "kick_x"
print dipole
field "kick"
type delta
polarization x
max 0.0001
end
excite "system" with "kick"
end
task dft rt_tddft
But the calculation stopped at the TDDFT GRADIENT block, with error of:
[0] Received an Error in Communication: (-999) 0:nga_matmul_patch: g_b indices out of range :
TDDFT Energy Check( 1) = 0.55611168249130
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -999.
Does this problem come from my input file or the code? I'm using nwchem 6.8 and will appreciate any suggestions.
|