Hi all,
I have a problem with using dplot after SO-DFT calculations. I keep encountering the error "movecs_read_header: ldnmo too small". Other than some initial input mistakes resulting in the same error, I have had no problem plotting densities and orbitals from regular DFT calculations.
My input is as follows:
title 'PbS_QD'
permanent_dir /home/mark/work_dir/NWChem/PbS_QD/Pb12S12_SO
start PbS_QD
memory total 124 gb
geometry units angstrom
Pb 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
Pb 0.000000000000E+00 2.969750000000E+00 2.969750000000E+00
Pb 2.969750000000E+00 0.000000000000E+00 2.969750000000E+00
Pb 2.969750000000E+00 2.969750000000E+00 0.000000000000E+00
S 0.000000000000E+00 2.969750000000E+00 4.440892098501E-16
S 2.969750000000E+00 -3.297084827381E-16 4.440892098501E-16
S 0.000000000000E+00 -3.297084827381E-16 2.969750000000E+00
S 2.969750000000E+00 2.969750000000E+00 2.969750000000E+00
Pb 2.969750000000E+00 0.000000000000E+00 -2.969750000000E+00
Pb -2.969750000000E+00 0.000000000000E+00 2.969750000000E+00
Pb 2.969750000000E+00 -2.969750000000E+00 0.000000000000E+00
Pb -2.969750000000E+00 2.969750000000E+00 0.000000000000E+00
Pb 0.000000000000E+00 2.969750000000E+00 -2.969750000000E+00
Pb 0.000000000000E+00 -2.969750000000E+00 2.969750000000E+00
Pb 0.000000000000E+00 0.000000000000E+00 5.939500000000E+00
Pb 0.000000000000E+00 5.939500000000E+00 0.000000000000E+00
Pb 5.939500000000E+00 0.000000000000E+00 0.000000000000E+00
Pb 2.969750000000E+00 2.969750000000E+00 5.939500000000E+00
Pb 2.969750000000E+00 5.939500000000E+00 2.969750000000E+00
Pb 5.939500000000E+00 2.969750000000E+00 2.969750000000E+00
S 0.000000000000E+00 -3.297084827381E-16 -2.969750000000E+00
S -2.969750000000E+00 -3.297084827381E-16 4.440892098501E-16
S 0.000000000000E+00 -2.969750000000E+00 4.440892098501E-16
S 2.969750000000E+00 2.969750000000E+00 -2.969750000000E+00
S -2.969750000000E+00 2.969750000000E+00 2.969750000000E+00
S 2.969750000000E+00 5.939500000000E+00 4.440892098501E-16
S 2.969750000000E+00 -2.969750000000E+00 2.969750000000E+00
S 5.939500000000E+00 2.969750000000E+00 4.440892098501E-16
S 0.000000000000E+00 5.939500000000E+00 2.969750000000E+00
S 5.939500000000E+00 -3.297084827381E-16 2.969750000000E+00
S 0.000000000000E+00 2.969750000000E+00 5.939500000000E+00
S 2.969750000000E+00 -3.297084827381E-16 5.939500000000E+00
end
basis spherical
Pb library cc-pvdz-pp
S library cc-pvdz
endecp
Pb nelec 60
Pb ul
2 1.0000000 0.0000000
Pb s
2 12.2963030 281.2854990
2 8.6326340 62.5202170
Pb p
2 10.2417900 72.2768970
2 8.9241760 144.5910830
2 6.5813420 4.7586930
2 6.2554030 9.9406210
Pb d
2 7.7543360 35.8485070
2 7.7202810 53.7243420
2 4.9702640 10.1152560
2 4.5637890 14.8337310
Pb f
2 3.8875120 12.2098920
2 3.8119630 16.1902910
Pb g
2 5.6915770 -9.0966650
2 5.7155670 -11.5319960
end
so
Pb p
2 10.241790 -144.553795
2 8.924176 144.591083
2 6.581342 -9.517385
2 6.255403 9.940621
Pb d
2 7.754336 -35.848507
2 7.720281 35.816228
2 4.970264 -10.115256
2 4.563789 9.889154
Pb f
2 3.887512 -8.139928
2 3.811963 8.095145
Pb g
2 5.691577 4.548332
2 5.715567 -4.612798
end
dft
vectors output sodft.movecs
xc b3lyp
convergence nolevelshifting
grid fine
mulliken
print "mulliken ao"
print "final vectors analysis"
maxiter 100
end
dplot
gaussian
title homo_alpha
vectors sodft.movecs
limitxyz
-10 10 100
-10 10 100
-10 10 100
spin alpha
orbitals view
1
607
homo_a.cube
end
task sodft
task dplot
If anyone could advise where I am going wrong I would be very grateful!
Many thanks,
Mark
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