Hi
How should I set all scf calculations to run using diis? following is my output and input.
d= 0,ls=0.5,diis 97 -2394.4161015236 -4.29D-05 5.94D-05 1.15D-04 8077.9
d= 0,ls=0.5,diis 98 -2394.4161363682 -3.48D-05 8.92D-05 7.24D-05 8160.5
d= 0,ls=0.5,diis 99 -2394.4161764401 -4.01D-05 4.23D-05 1.01D-04 8251.5
d= 0,ls=0.5,diis 100 -2394.4162005450 -2.41D-05 5.24D-05 3.53D-05 8348.0
d= 0,ls=0.0 101 -2394.4162257255 -2.52D-05 5.35D-04 8434.6
d= 0,ls=0.0 102 -2394.4160501116 1.76D-04 2.04D-03 8513.4
d= 0,ls=0.0 103 -2394.3830717446 3.30D-02 1.98D-02 8598.3
d= 0,ls=0.0 104 -2389.6224063257 4.76D+00 6.94D+00 8687.9
d= 0,ls=0.0 105 -1669.8998865789 7.20D+02 7.26D+00 8765.1
d= 0,ls=0.0 106 303.9387799920 1.97D+03 7.18D+00 8850.0
d= 0,ls=0.0 107 583.0931562306 2.79D+02 7.42D+00 8946.6
d= 0,ls=0.0 108 1042.6463058230 4.60D+02 5.71D+00 9038.1
d= 0,ls=0.0 109 523.4761430705 -5.19D+02 5.95D+00 9129.5
d= 0,ls=0.0 110 1422.1409007308 8.99D+02 5.58D+00 9223.5
d= 0,ls=0.0 111 589.6595473932 -8.32D+02 5.51D+00 9318.4
Input used was:
echo
title "Ti2"
geometry
.
.
.
.
.
.
end
basis "ao basis" cartesian
Pd library lanl2dz_ecp
C library 6-311G**
O library 6-311G**
end
ecp
Pd library lanl2dz_ecp
end
dft
vectors input cluster.movecs
iterations 300
direct
mult 1
XC PBE0
end
DRIVER
XYZ a.xyz
MAXITER 500
EPREC 1e-7
TRUST 0.2
END
task dft optimize
UPDATE:
CONVERGENCE [ncydp <integer ncydp default 2>] \
[ncyds <integer ncyds default 30>] \
[ncysh <integer ncysh default 0>]
But why did diis go for 100 iterations rather than the default of nycds=30?
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