Dear all,
I'm trying to do some spin-orbit DFT calculations on Br atom using NWCHEM. I found that I got different results by the same input:
echo
Memory 2048 mw
charge 0
geometry noautoz noautosym units angstrom
Br 0.00000000 0.00000000 0.00000000
end
basis "ao basis" spherical print
Br library crenbl_ecp
END
ECP
Br library crenbl_ecp
END
dft
mult 2
xc m06
grid xfine
convergence energy 1.000E-08
tolerances acccoul 13
iterations 200
vectors input atomic output irat.mos
end
task dft
SO
.......
END
dft
vectors input irat.mos output irso.mos
end
task sodft
I followed the way suggested by "Edoapra" from old post. The energies are different by 3.8e-3 hartree between two identical inputs. The only difference between my two jobs is that one uses single core while another uses 16 cores. Is there a method to check the stability of the sodft wavefunction? Or the reliability of the sodft single point energy?
Thanks a lot!
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