Greetings,
I have been trying to converge a LiOH calculation using an aug-cc-PV5Z projected from a cc-pV5Z basis set. I have no problems with the first SCF using cc-pV5Z, nevertheless with the aug-cc-pV5Z after the second SCF cycle I get an energy considerably different from the previous one and keeps going like it. Disabling DIIS, changing damping, lshift or projecting from a HF calculation does not help either. Does anyone know how this inconvenient may be solved? I would appreciate any ideas or help. By the way, I am using version 6.6
Here is the input:
title "LiOH charge 0"
echo
memory total 3 Gb
basis small; * library cc-pV5Z ; end
basis large; * library aug-cc-pV5Z ; end
charge 0
set lindep:tol 1d-10
set int:acc_std 1d-14
geometry noautosym noautoz
Li 0.0000000000 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 2.9895465126
H 0.0000037795 0.0000000000 4.8206909947
end
set "ao basis" small
dft
vectors input atomic output small.mos
xc becke86b
mult 1
direct ; decomp ; maxiter 300
convergence lshift 0.3
end
task dft
set "ao basis" large
dft
vectors input project small small.mos output large.mos
xc becke86b
mult 1
convergence energy 1e-7
direct ; decomp ; maxiter 300
convergence nodiis damp 30 ncydp 300 lshift 0.5
tolerances tight
end
task dft energy
Here is the second part of the output with the aug-cc-pV5Z basis set, I cut the rest of the SCF because it remains practically the same.
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 12
Alpha electrons : 6
Beta electrons : 6
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: 300
This is a Direct SCF calculation.
AO basis - number of functions: 469
number of shells: 74
Convergence on energy requested: 1.00D-07
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
Becke 1986 Exchange Functional 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Li 1.45 49 20.0 434
O 0.60 49 16.0 434
H 0.35 45 23.0 434
Grid pruning is: on
Number of quadrature shells: 143
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping(30%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 300 iters 300 iters 300 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 16
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Setting tolerance for linear dependence to 1.00D-10
Orbital projection guess
------------------------
Filename = ./small.mos
Old title = "LiOH charge 0"
Old basis size = 322
Old no. of sets = 1
Old no. of MOs = 322
Old basis name = small
Basis name on file = small
int_init: setting std/high accuracies to 1.0D-14 1.0D-28
int_init: setting std/high accuracies to 1.0D-14 1.0D-28
Time after variat. SCF: 3910.9
Time prior to 1st pass: 3910.9
Grid_pts file = ./nwchem.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 24 Max. recs in file = 4227728
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 100.36 100358070
Stack Space remaining (MW): 100.66 100661044
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d=30,ls=0.5,diis 1 -82.8019578490 -8.97D+01 1.61D+06 7.01D-02 4388.0
Grid integrated density: 12.000374854549
Requested integration accuracy: 0.10E-05
Singularity in Pulay matrix. Error and Fock matrices removed.
d=30,ls=0.5,diis 2****************** -1.14D+11 1.83D+05 2.34D+22 4922.1
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