Hi Everyone,
I have been trying to run an SO-DFT single point energy jobs for a gold cluster with nwchem 6.3 but the energy does not seem to converge. There seem to be high fluctuations in the energy.Can anyone please suggest any possible solution for this problem. Here is the input file:
start 14
echo
charge -1
Geometry units angstroms
Au -2.86013739 0.52071652 -1.33460645
Au -1.23665498 -1.35079924 0.00000000
Au 1.42030715 2.25627771 1.49261643
Au 1.11936929 -0.49385106 -1.61086850
Au -2.90576527 0.31501435 4.04279753
Au -0.60436789 1.28028842 -2.90256734
Au 0.33322083 -3.20228178 -1.45124600
Au 3.21079857 0.42266058 0.00000000
Au -2.86013739 0.52071652 1.33460645
Au -0.60436789 1.28028842 2.90256734
Au 1.11936929 -0.49385106 1.61086850
Au 0.58068280 4.44957997 0.00000000
Au 0.33322083 -3.20228178 1.45124600
Au 3.51102828 3.14284193 0.00000000
Au -1.01786229 2.15917667 0.00000000
Au -1.26654980 -1.49241065 2.79170959
Au 1.42030715 2.25627771 -1.49261643
Au -2.90576527 0.31501435 -4.04279753
Au -1.26654980 -1.49241065 -2.79170959
Au 2.64171266 -2.24298600 0.00000000
Au 1.83814112 -4.94798091 0.00000000
end
basis
Au library "CRENBL ECP"
end
ecp
Au library "CRENBL ECP"
end
so
Au p
2 2.415700 20.831138
2 2.792100 -55.173904
2 3.677000 67.313564
2 5.373600 -17.020942
2 8.370000 -45.124680
2 13.323300 23.440232
1 37.159800 -5.458496
0 37.422200 .156970
Au d
2 1.873900 1.020373
2 2.118700 -1.781020
2 2.693600 -.987213
2 3.816400 10.584266
2 5.697400 -18.154486
2 8.629600 10.498401
1 19.680200 -.745309
0 25.986600 .038670
Au f
2 1.431500 1.100953
2 1.654500 -3.519561
2 2.163000 6.730668
2 3.087200 -9.073041
2 4.657400 7.478326
2 6.904200 -3.261827
1 10.147800 .076227
0 47.025800 -.007474
Au g
2 2.070700 -.006998
2 5.287800 .008684
2 13.286100 .074875
2 38.225000 .601742
2 120.829500 1.616524
1 415.273300 2.676910
end
dft
mult 1
xc pbe0
iterations 10000
direct
end
driver
maxiter 2000
end
set lindep:n_dep 0
- set int:txs:limxmem 26000000
task sodft energy
Here is the snapshot of output:
[color=red] d= 0,ls=0.5,diis 128 3474.4006953544 1.58D+03 5.03D+01 4.85D+03162527.1
5.03D+01 4.85D+03
d= 0,ls=0.5,diis 129 539.6866961753 -2.93D+03 9.84D+00 5.10D+03163751.7
9.84D+00 5.10D+03
d= 0,ls=0.5,diis 130 2321.2874578443 1.78D+03 1.01D+01 6.05D+03165061.2
1.01D+01 6.05D+03
d= 0,ls=0.5,diis 131 857.0321597969 -1.46D+03 7.61D+00 5.86D+03166301.3
7.61D+00 5.86D+03
d= 0,ls=0.5,diis 132 1897.1725996039 1.04D+03 4.76D+01 6.25D+03167619.8
4.76D+01 6.25D+03
d= 0,ls=0.5,diis 133 3447.5988190368 1.55D+03 4.72D+01 4.65D+03168956.2
4.72D+01 4.65D+03
d= 0,ls=0.5,diis 134 717.0957599807 -2.73D+03 1.04D+01 5.29D+03170208.4
1.04D+01 5.29D+03
d= 0,ls=0.5,diis 135 2613.8305102537 1.90D+03 1.05D+01 6.21D+03171555.9
1.05D+01 6.21D+03
d= 0,ls=0.5,diis 136 866.3149504814 -1.75D+03 8.29D+00 5.96D+03172797.3
8.29D+00 5.96D+03
d= 0,ls=0.5,diis 137 1945.8359714605 1.08D+03 5.45D+01 6.23D+03174113.5
5.46D+01 6.23D+03
d= 0,ls=0.5,diis 138 3485.6195743672 1.54D+03 5.41D+01 4.70D+03175458.9
5.41D+01 4.70D+03
d= 0,ls=0.5,diis 139 620.2379368836 -2.87D+03 1.00D+01 5.22D+03176706.7
1.00D+01 5.22D+03
d= 0,ls=0.5,diis 140 2595.3007232307 1.98D+03 1.02D+01 6.19D+03178041.6
1.02D+01 6.19D+03
d= 0,ls=0.5,diis 141 852.9794237049 -1.74D+03 9.07D+00 5.92D+03179285.2
9.07D+00 5.92D+03
d= 0,ls=0.5,diis 142 1975.1391359239 1.12D+03 4.90D+01 6.18D+03180597.4
4.90D+01 6.18D+03
d= 0,ls=0.5,diis 143 3466.2656284864 1.49D+03 4.84D+01 4.80D+03181915.3
4.84D+01 4.80D+03
d= 0,ls=0.5,diis 144 544.9673357047 -2.92D+03 9.41D+00 5.11D+03183117.7
9.41D+00 5.11D+03
d= 0,ls=0.5,diis 145 2511.7714765136 1.97D+03 9.65D+00 6.13D+03184414.0
9.66D+00 6.13D+03
d= 0,ls=0.5,diis 146 852.8869654422 -1.66D+03 9.11D+00 5.90D+03185631.9
9.11D+00 5.90D+03[/color]
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