From NWChem
Viewed 45 times, With a total of 1 Posts
|
|
|
Just Got Here
Threads 1
Posts 1
|
|
| 6:28:19 AM PDT - Thu, Mar 29th 2012 |
|
Dear NWChem Users,
I have been trying to run DFT calculations, and the large basis by itself seems to land on the wrong answer. So I added a small basis guess before the large basis calculation and get the following results. I only copied the bottom 100 lines of the output. Thank you for any help.
Input File:
echo
title "set COR index BkyplateBkyplate-50.0-3.7 Coronene-Coronene Stacked at 3.7 A with curvature of 50.0 deg."
memory total 1000 mb noverify
charge 0
geometry units angstroms
zmatrix
X
X 1 XX
X 2 XX 1 A0
C 3 CX 2 A0 1 0.0
C 3 CX 2 A0 1 60.0
C 3 CX 2 A0 1 120.0
C 3 CX 2 A0 1 180.0
C 3 CX 2 A0 1 240.0
C 3 CX 2 A0 1 300.0
C 4 CC 5 A1 6 D1
C 5 CC 6 A1 7 D1
C 6 CC 7 A1 8 D1
C 7 CC 8 A1 9 D1
C 8 CC 9 A1 4 D1
C 9 CC 4 A1 5 D1
C 10 CC 11 A2 5 D2
C 11 CC 10 A2 4 D2n
C 11 CC 12 A2 6 D2
C 12 CC 11 A2 5 D2n
C 12 CC 13 A2 7 D2
C 13 CC 12 A2 6 D2n
C 13 CC 14 A2 8 D2
C 14 CC 13 A2 7 D2n
C 14 CC 15 A2 9 D2
C 15 CC 14 A2 8 D2n
C 15 CC 10 A2 4 D2
C 10 CC 15 A2 9 D2n
H 16 CH 17 A3 11 D2
H 17 CH 16 A3 10 D2n
H 18 CH 19 A3 12 D2
H 19 CH 18 A3 11 D2n
H 20 CH 21 A3 13 D2
H 21 CH 20 A3 12 D2n
H 22 CH 23 A3 14 D2
H 23 CH 22 A3 13 D2n
H 24 CH 25 A3 15 D2
H 25 CH 24 A3 14 D2n
H 26 CH 27 A3 10 D2
H 27 CH 26 A3 15 D2n
X 1 R 2 A0 3 180.0
X 40 XX 1 A0 2 0.0
X 41 XX 40 A0 1 0.0
C 42 CX 41 A0 40 0.0
C 42 CX 41 A0 40 60.0
C 42 CX 41 A0 40 120.0
C 42 CX 41 A0 40 180.0
C 42 CX 41 A0 40 240.0
C 42 CX 41 A0 40 300.0
C 43 CC 44 A1 45 D1
C 44 CC 45 A1 46 D1
C 45 CC 46 A1 47 D1
C 46 CC 47 A1 48 D1
C 47 CC 48 A1 43 D1
C 48 CC 43 A1 44 D1
C 49 CC 50 A2 44 D2
C 50 CC 49 A2 43 D2n
C 50 CC 51 A2 45 D2
C 51 CC 50 A2 44 D2n
C 51 CC 52 A2 46 D2
C 52 CC 51 A2 45 D2n
C 52 CC 53 A2 47 D2
C 53 CC 52 A2 46 D2n
C 53 CC 54 A2 48 D2
C 54 CC 53 A2 47 D2n
C 54 CC 49 A2 43 D2
C 49 CC 54 A2 48 D2n
H 55 CH 56 A3 50 D2
H 56 CH 55 A3 49 D2n
H 57 CH 58 A3 51 D2
H 58 CH 57 A3 50 D2n
H 59 CH 60 A3 52 D2
H 60 CH 59 A3 51 D2n
H 61 CH 62 A3 53 D2
H 62 CH 61 A3 52 D2n
H 63 CH 64 A3 54 D2
H 64 CH 63 A3 53 D2n
H 65 CH 66 A3 49 D2
H 66 CH 65 A3 54 D2n
constants
XX 1.0
CX 1.3915
CC 1.3915
CH 1.08
A0 90.0
A1 117.621130347558
A2 62.3788696524421
A3 121.189434826221
D1 155
D2 180
D2n -180
R 3.7
end
end
basis "smallbasis" spherical
* library sto-3g
end
basis "bigbasis" spherical
C library aug-cc-pVDZ
H library cc-pVDZ
end
set "ao basis" "smallbasis"
dft
xc b3lyp
disp
direct
grid fine
iterations 500
tolerances tight
vectors input atomic output "4.movecs"
end
task dft
set "ao basis" "bigbasis"
dft
xc b3lyp
disp
direct
convergence energy 1e-8
convergence density 1e-8
convergence gradient 1e-6
vectors input project "smallbasis" "4.movecs"
grid fine
tolerances tight
iterations 500
end
task dft
Output
WARNING : Found 79 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.12228E-10
Largest S eigenvalue : 9.01593E-06
!! The overlap matrix has 79 vectors deemed linearly dependent with
eigenvalues:
5.12D-10 2.92D-09 1.48D-08 3.20D-08 8.67D-08 8.79D-08 9.48D-08 9.48D-08
1.00D-07 1.00D-07 1.23D-07 1.38D-07 1.64D-07 1.96D-07 1.96D-07 2.37D-07
3.25D-07 3.67D-07 4.23D-07 4.23D-07 4.50D-07 4.62D-07 4.62D-07 5.70D-07
5.70D-07 5.89D-07 6.84D-07 6.84D-07 8.50D-07 8.50D-07 8.72D-07 8.72D-07
1.00D-06 1.00D-06 1.08D-06 1.32D-06 1.34D-06 1.34D-06 1.37D-06 1.37D-06
1.51D-06 1.51D-06 1.61D-06 1.61D-06 1.87D-06 1.87D-06 2.23D-06 2.35D-06
2.35D-06 2.58D-06 2.58D-06 2.69D-06 2.95D-06 2.99D-06 3.92D-06 4.09D-06
4.09D-06 4.10D-06 4.10D-06 4.24D-06 5.32D-06 5.32D-06 5.44D-06 5.44D-06
5.69D-06 5.69D-06 5.78D-06 6.15D-06 6.48D-06 6.48D-06 6.50D-06 6.93D-06
6.93D-06 7.59D-06 7.59D-06 7.89D-06 8.03D-06 8.03D-06 9.02D-06
Orbital projection guess
------------------------
------------------------------------------------------------------------
movecs_read_header: title too short 102
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
137: task dft
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
For further details see manual section:
|
|
Edited On 6:29:25 AM PDT - Thu, Mar 29th 2012 by Mkennedy8
|
|
|
-
Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
|
|
|
Gets Around
Threads 0
Posts 45
|
|
| 9:08:48 AM PDT - Thu, Mar 29th 2012 |
|
Mkennedy8,
1) Your failure to use the vectors projected guess is due to the fact that you hit a bug when the title is longer of 80 characters (your is 102). We will provide a fix for this in future NWChem releases.
2) Instead of using the projected guess, a more successful strategy for this case is to use the default atomic guess, but to skip the non-variational SCF that the NWChem DFT code does before starting the regular SCF. Here is a snippet of the code that allows you to do this (by using the "set quickguess t" directive)
Cheers, Edo
set "ao basis" "bigbasis"
dft
xc b3lyp
disp
tolerances tight
direct
vectors input atomic
end
set quickguess t
task dft
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
