Hi! I'm pretty new to computational chemistry. I'm trying to solve a tiny crystal of Titanium nitride which fails to converge..
I'd be glad to post the full output here, but I've only added a tiny portion here. Any insight appreciated.. Thanks in advance..
The input deck is
echo
restart molecule
memory 4000 mw
title "Base test for TiN"
charge 0
geometry units angstroms print xyz
N 0.000 0.000 0.000
Ti 0.000 0.000 2.053
N 0.000 2.053 2.053
Ti 0.000 2.053 0.000
Ti 2.053 0.000 0.000
N 2.053 0.000 2.053
Ti 2.053 2.053 2.053
N 2.053 2.053 0.000
end
basis
* library 6-31G*
end
task scf optimize
~
it ends up with noticeable problems
here...
NWChem Input Module
-------------------
Base test for TiN
-----------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
WARNING: autosym failed!
------
auto-z
------
autoz: excessive number of variables 312 18
AUTOZ failed to generate good internal coordinates.
Cartesian coordinates will be used in optimizations.
here,
#quartets = 2.865D+06 #integrals = 1.742D+08 #direct = 0.0% #cached =100.0%
File balance: exchanges= 9 moved= 126 time= 0.0
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -3611.0127873989 3.27D-02 2.76D-03 10.0
ga_iter_lsolve: convergence stagnant ... aborting solve
Disabled NR: increased maxiter to 40
2 -3611.0128589916 1.53D-02 2.41D-03 16.5
3 -3611.0129153319 2.23D-02 2.48D-03 18.3
4 -*************** 2.27D-02 2.21D-03 20.2
5 -3611.0131005953 2.95D-02 2.26D-03 22.1
6 -3611.0132604816 3.72D-02 5.25D-03 23.9
7 -3611.0135057812 4.73D-02 4.67D-03 26.1
8 -3611.0140033884 7.32D-02 7.09D-03 28.1
9 -3611.0144080019 4.50D-02 4.66D-03 29.1
10 -3611.0149139866 5.02D-02 3.87D-03 31.1
11 -3611.0151837735 3.65D-02 4.53D-03 32.1
12 -3611.0154382734 4.22D-02 4.24D-03 34.1
13 -3611.0156509728 4.53D-02 4.05D-03 35.1
14 -3611.0159550975 4.94D-02 4.24D-03 37.1
15 -3611.0163239377 6.48D-02 5.27D-03 39.1
16 -3611.0167088673 5.12D-02 3.57D-03 41.2
17 -3611.0170517737 4.84D-02 3.61D-03 43.1
18 -3611.0172972597 4.39D-02 4.15D-03 45.0
19 -3611.0175607504 3.92D-02 3.44D-03 47.0
20 -3611.0177757784 3.39D-02 2.95D-03 49.0
21 -3611.0179212532 3.28D-02 3.04D-03 50.9
22 -3611.0181047710 3.54D-02 3.65D-03 52.8
23 -*************** 3.44D-02 3.19D-03 54.9
24 -3611.0183983684 2.41D-02 2.34D-03 55.8
25 -3611.0184835141 2.50D-02 2.96D-03 57.7
26 -3611.0185633248 2.41D-02 2.43D-03 58.7
27 -3611.0186204888 1.95D-02 1.68D-03 60.8
28 -3611.0186737605 2.58D-02 2.67D-03 62.7
29 -3611.0187208995 1.87D-02 1.53D-03 64.7
30 -3611.0187506432 1.52D-02 1.54D-03 66.6
31 -3611.0187699380 1.21D-02 8.77D-04 68.5
32 -3611.0187807574 8.19D-03 6.84D-04 70.5
33 -3611.0187879746 7.58D-03 8.32D-04 71.4
34 -3611.0187930970 6.08D-03 4.72D-04 73.3
35 -3611.0187971029 7.77D-03 8.64D-04 75.2
36 -3611.0188019051 5.76D-03 4.27D-04 77.2
37 -3611.0188046640 4.39D-03 3.22D-04 78.2
38 -3611.0188070262 4.16D-03 3.78D-04 80.2
39 -3611.0188089719 3.98D-03 2.70D-04 82.2
40 -3611.0188104442 3.63D-03 3.43D-04 84.1
Calculation failed to converge
------------------------------
and Mulliken analysis of the total density
--------------------------------------
Atom Charge Shell Charges
----------- ------ -------------------------------------------------------
1 N 7 8.18 2.00 0.75 2.19 1.17 2.09 -0.01
2 Ti 22 20.93 2.00 2.00 6.00 2.04 6.04 0.09 0.41 0.10 0.13 1.05 1.09 -0.03
3 N 7 7.93 2.00 0.79 2.10 1.15 1.90 -0.01
4 Ti 22 20.93 2.00 2.00 6.00 2.04 6.04 0.09 0.41 0.10 0.13 1.05 1.09 -0.03
5 Ti 22 20.73 2.00 2.00 6.00 2.10 6.10 0.14 0.34 0.27 -0.03 0.77 1.14 -0.08
6 N 7 8.18 2.00 0.75 2.19 1.17 2.09 -0.01
7 Ti 22 20.94 2.00 2.00 6.00 2.04 6.04 0.09 0.42 0.11 0.13 1.05 1.09 -0.04
8 N 7 8.18 2.00 0.75 2.19 1.17 2.09 -0.01
Multipole analysis of the density wrt the origin
------------------------------------------------
L x y z total open nuclear
- - - - ----- ---- -------
0 0 0 0 -0.000000 0.000000 116.000000
1 1 0 0 -0.035001 0.000000 0.000000
1 0 1 0 0.091786 0.000000 0.000000
1 0 0 1 0.076219 0.000000 0.000000
2 2 0 0 -63.918580 0.000000 436.489266
2 1 1 0 -5.961029 0.000000 0.000000
2 1 0 1 -5.895635 0.000000 -0.000000
2 0 2 0 -64.033200 0.000000 436.489266
2 0 1 1 6.168750 0.000000 0.000000
2 0 0 2 -64.011313 0.000000 436.489266
Parallel integral file used 3992 records with 0 large values
scf_gradient: scf energy failed 0
------------------------------------------------------------------------
scf_gradient: scf energy failed 0
------------------------------------------------------------------------
scf_gradient: scf energy failed 0
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching convergence criteria
------------------------------------------------------------------------
scf_gradient: scf energy failed 0
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