Hi
I would like to perform a geometry optimization of a quite large system. I'm getting this error after several hours of running:
[[File:
driver: task_gradient failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
139: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
]]
I guess this error comes from the fact that after 400 iterations the calculation did not converged. (although the integrated energy is not too far from the threshold I think) Which possibilities are available to avoid that problem?
(I have to say that is my first time using NWChem/6.0 )
The input looks like:
[[File:
start ZnO102.nw
title " SCF geometry optimization"
set geometry:actlist 1:58
geometry noautoz
C 15.61693561 7.52673614 34.99168772
C 16.50777789 6.56286593 35.43699734
S 15.95533612 9.04085619 35.79846122
C 14.54927585 7.34057802 34.04427977
C 17.42705997 7.02802126 36.39012240
H 16.49218006 5.54166388 35.06345007
C 17.27377659 8.36220055 36.70965177
C 13.78037816 8.24763001 33.31969494
S 14.09806690 5.70256408 33.66132085
.
.
.
O 24.52696241 11.39622069 26.12607905
Zn 22.90196241 12.33422069 26.93307905
O 22.90196241 14.21022069 26.12607905
Zn 21.27696241 15.14822069 26.93307905
O 21.27796241 17.02422069 26.12607905
Zn 27.77496241 9.52122069 26.93307905
Zn 26.15096241 12.33422069 26.93307905
Zn 24.52596241 15.14822069 26.93307905
Zn 22.90196241 17.96222069 26.93307905
end
basis
Zn library LANL2DZ_ECP
O library Stuttgart_RLC_ECP
C library 3-21g
S library Stuttgart_RLC_ECP
H library 3-21g
end
ecp
Zn library LANL2DZ_ECP
O library Stuttgart_RLC_ECP
S library Stuttgart_RLC_ECP
end
dft
iterations 400
end
task dft optimize
]]
the output does the 400 iterations and the last 20 os so have the same integrated energy (Shown are the last 5):
[[File:d= 0,ls=0.5,diis 396 -3380.2655940465 -3.79D-06 2.63D-06 6.49D-06 4634.1
WARNING: error on integrated density = 0.32D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 397 -3380.2655973522 -3.31D-06 2.39D-06 9.85D-06 4648.2
WARNING: error on integrated density = 0.32D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 398 -3380.2656006808 -3.33D-06 2.49D-06 1.19D-05 4658.2
WARNING: error on integrated density = 0.32D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 399 -3380.2656043009 -3.62D-06 2.44D-06 1.29D-05 4674.4
WARNING: error on integrated density = 0.32D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 400 -3380.2656078752 -3.57D-06 2.38D-06 1.38D-05 4682.0
WARNING: error on integrated density = 0.32D-05
greater than required accuracy of 0.10D-05
Calculation failed to converge
------------------------------
Total DFT energy = -3380.265611647519
.
.
.
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 27 Occ=2.000000D+00 E=-9.733423D+00
MO Center= -8.1D+00, -1.3D+00, 4.8D+00, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 0.984507 42 C s
.
.
.]]
|