So I am having issues increasing the number of iterations for my DFT calculation. I have tried maxiter (#) and iterations (#) but the output file still just gives me the 30 iterations which is default thus leading my convergence to a fail. My question is how do I fix this issue? is there another command that I am maybe not using? my input file is down here below.
start OsCl5O-3
echo
memory stack 2700 mb heap 200 mb global 2500 mb
charge -3
geometry noautosym units angstroms
Os 0.0000000 0.0000000 0.2099963
O 0.0000000 0.0000000 1.6000000
Cl 2.5855482 0.0000000 0.1642956
Cl 0.0000000 -2.5855482 0.1642956
Cl 0.0000000 0.0000000 -2.5226226
Cl 0.0000000 2.5855482 0.1642956
Cl -2.5855482 0.0000000 0.1642956
end
basis
Os library crenbl_ecp
Cl library crenbl_ecp
O library crenbl_ecp
end
ecp
Os library crenbl_ecp
Cl library crenbl_ecp
O library crenbl_ecp
end
scf
thresh 1.0e-05
tol2e 1.0e-08
Maxiter 300
triplet
rhf
end
task DFT
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