| 6:23:09 PM PST - Fri, Dec 12th 2014 |
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So I was able to get the calculation going for a similar system but after 20 ionic steps it again stops converging; change in energy between each scf cycle (deltaE) keeps shuttling between d+1 and d-1 as shown in the first post.
It should also be mentioned that for these cases doing a vacuum runs okay (basically for different systems, it sometimes converges when using smear and sometimes when I don't use smear it converges; no idea why). But for SMD, the already converged vacuum wavefunctions doesn't help converge the COSMO gas phase calculations and most often (here also) it is the COSMO gas phase that stops converging.
Input:
echo
title "cluster"
start cluster
geometry autosym
Pd 1.70943005 -2.14308979 0.89662505
Pd -1.06559264 -2.51414462 0.94528092
Pd 2.77348016 0.40093843 0.41029405
Pd -0.00175805 0.04718270 0.54937384
Pd -2.77656521 -0.34117121 0.50760582
Pd 1.06250759 2.57391181 -0.02738105
Pd -1.71251512 2.20285699 0.02127484
Pd 0.23318027 -1.97942240 -1.47712719
Pd 1.29723038 0.56460581 -1.96345816
Pd -1.47779230 0.19355100 -1.91480229
C 0.40882077 1.91696584 3.35410663
C -0.25397607 2.54962114 4.55944859
H 0.43806335 2.62591555 2.50097303
H 1.44010328 1.60533040 3.57263399
H 0.30156279 3.45405187 4.85532314
H -0.26743193 1.85650399 5.41503530
H -1.28948898 2.84430813 4.32565940
H -1.21072521 0.95787029 2.75550044
O -0.28187350 0.70205456 2.93749940
end
basis "large" cartesian
Pd library lanl2dz_ecp file /usr/local/NWChem/data/libraries/
C library 6-311G** file /usr/local/NWChem/data/libraries/
O library 6-311G** file /usr/local/NWChem/data/libraries/
H library 6-311G** file /usr/local/NWChem/data/libraries/
end
ecp
Pd library lanl2dz_ecp file /usr/local/NWChem/data/libraries/
end
set geometry:actlist 4 11:19
set "ao basis" "large"
dft
vectors output pbe0.movecs ?#?tried? SCF, B3LYP too which didn't converge but PBE0 went on to give me 20 ionic steps
iterations 500
direct
XC PBE0
convergence ncyds 500
smear 0.001
end
task dft
dft
vectors input pbe0.movecs output dft.movecs
iterations 1000
direct
mult 1
XC xpbe96 cpbe96 ?#?pbe96? is the final XC I want to use
convergence ncyds 1000
smear 0.001
end
DRIVER
XYZ a.xyz
MAXITER 500
END
cosmo
do_cosmo_smd true
solvent water
dielec 80.4
end
set cosmo:map cosmo-bondi.par
task dft optimize
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