Frequency Analysis Grid Density Problem


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Hello, yes glady! This the inputfile:

start Sn14Gd_1SepFrequencies

memory total 32000 mb
charge 0

geometry units angstrom noautoz noautosym
 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

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 30
 grid lebedev sn 250 16 gd 750 16
 xc pbe0
 direct grid xfine
 mult 7
 vectors input test.movecs output dft.movecs
 convergence ncydp 0 dampon 1d99 dampoff 1d-7 damp 70
 iterations 1750
#print "final evals" "final vectors"
 noio
#smear 0.001
end

set int:txs:limxmem               32000000
task dft frequencies