Hi, I am attempting to relax the atomic coordinates of a system comprised of 152 atoms with LDA. I have softened my convergence criteria to get near the ground state for a similar system of 132 atoms and then tightened them after the initial relaxation in line to the smaller systems successfully, but the same processes has failed for systems with 116 and 152 atoms. I want to go larger then 152 with these systems but I appear to be stuck, my input is:
start c
title "c"
memory total 6.4 GB
permanent_dir /152
scratch_dir /152/Temp
geometry units angstroms noautoz noautosym
load format xyz /152.xyz
end
driver
maxiter 200
xyz relaxed
loose
end
basis spherical
* library "TZVP (DFT Orbital)"
end
dft
odft
grid xcoarse
direct
xc slater vwn_5
end
property
response 1 0.08564540
damping 0.007
convergence 1d-8
end
task dft optimize
with an output error after a few hours:
------------------------------------------------------------------------
driver: task_gradient failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
54: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
driver: task_gradient failed 0
------------------------------------------------------------------------
Any feedback would be helpful. Thank you.
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