This input gives all positive frequencies in 6.8.1
start Sn14Gd_1SepFrequencies
memory stack 4250 mb heap 100 mb global 3625 mb noverify
geometry units angstrom
Sn 0.39245521 -2.25209614 2.53405778
Sn 0.98748424 0.79467877 3.01355923
Sn -2.00760994 -0.26633228 2.56870216
Sn -1.39800294 2.51972248 1.62154797
Sn 2.85372281 -1.11918236 0.90389702
Sn 0.87255849 -3.28865651 -0.26593901
Sn 1.51553310 3.00928744 0.78461644
Gd 0.18911067 0.04829527 0.01460642
Sn -1.98561955 -2.59918451 0.62175492
Sn -2.80882737 0.58933352 -0.70036555
Sn 1.99846385 1.96892603 -2.02390227
Sn -0.78781388 3.09272843 -1.28070329
Sn 1.91117113 -1.19780389 -2.36690131
Sn -1.18026671 -2.05209611 -2.25676053
Sn -0.57389734 0.74605051 -3.17030322
end
basis spherical
Sn library def2-tzvpp
Gd S
70672.982000 0.13500000000E-03
10580.420000 0.10060000000E-02
2467.2196000 0.46050000000E-02
710.30550000 0.13577000000E-01
223.69340000 0.20915000000E-01
Gd S
42.884500000 1.0000000000
Gd S
30.595200000 1.0000000000
Gd S
15.792300000 1.0000000000
Gd S
3.9598000000 1.0000000000
Gd S
2.0077000000 1.0000000000
Gd S
0.74940000000 1.0000000000
Gd S
0.32410000000 1.0000000000
Gd S
0.57800000000E-01 1.0000000000
Gd S
0.23700000000E-01 1.0000000000
Gd P
1547.5176828 -0.27484377768E-03
341.04355363 -0.22027518871E-02
100.44808811 -0.74993330072E-02
25.638724200 -0.75632911948E-01
15.897630316 0.24448929000
3.5643308647 -0.26400163004
Gd P
8.3793352896 -0.11016848999
4.7567465018 -0.24310255997
2.1155437701 -0.18589755998
Gd P
1.2378242468 1.0000000000
Gd P
0.57874986425 1.0000000000
Gd P
0.25295715243 1.0000000000
Gd P
0.78345762145E-01 1.0000000000
Gd P
0.28325755449E-01 1.0000000000
Gd D
406.09940000 0.65500000000E-03
122.42050000 0.53410000000E-02
46.367900000 0.22180000000E-01
20.728900000 0.29630000000E-01
7.9773000000 0.28827000000
4.1175000000 0.44967800000
Gd D
2.0783000000 1.0000000000
Gd D
0.98880000000 1.0000000000
Gd D
0.33890000000 1.0000000000
Gd D
0.10370000000 1.0000000000
Gd F
128.70520000 0.39700000000E-02
46.564700000 0.38735000000E-01
20.888200000 0.13395800000
9.5233000000 0.26283500000
4.3476000000 0.35391100000
Gd F
1.9241000000 1.0000000000
Gd F
0.79260000000 1.0000000000
Gd F
0.28550000000 1.0000000000
Gd G
12.060950000 0.12125000000
2.7404500000 0.60918000000
Gd G
0.47570000000 1.0000000000
end
ecp
Sn library def2-ecp
Gd nelec 28
Gd ul
2 1.00000000 0.00000000
Gd S
2 24.60215100 637.20086900
Gd P
2 16.88925000 261.68960100
Gd D
2 13.64335800 106.85653300
Gd F
2 24.12691700 -50.68359000
Gd G
2 22.13188700 -27.57963000
end
dft
vectors input test.movecs output dft.movecs
tolerances acccoul 14
grid fine
xc pbe0
grid fine
mult 7
vectors input atomic output gdft.movecs
convergence energy 1d-7 ncydp 0 dampon 1d99 dampoff 1d-4 damp 45
iterations 1750
#print "final evals" "final vectors"
noio
smear
end
set int:txs:limxmem 32000000
task dft optimize
dft
grid huge
end
task dft frequencies
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