cdft issue
Just Got Here
6:10:32 PM PDT - Wed, Jun 1st 2011
Hi all,
I am doing cdft calculations and keep on getting errors like "CDFT: unable to improve the multipliers". I am wondering if I have made some mistakes when setting up the input file. The system i am looking into is a charged system, the overall charge is 2+. This charge is constrained on an iron atom in the system. Can anyone give me some hints about this? Thanks...Below is part of my input file:

charge 2 <the overall charge of the system>

    I use the following basis sets:

basis
  • library 6-31g except Fe
Fe library lanl2dz_ecp
end

ecp
Fe library lanl2dz_ecp
end

    and in the dft block i put the following keywords:

dft
mult 1 <also tried mult 3, 5...but they all lead to the same error>
iterations 1000
convergence nolevelshifting
cdft 16 16 charge 2.0 <the sequential number of Fe in geometry block is 16>
end

task dft optimize

   The following error is reported which terminates the calculation after one iteration:

convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- ---------  ------

d= 0,ls=0.0,diis     1  -1705.7513129851 -6.35D+03  4.87D-02  2.73D+01    38.1

CDFT multipliers:

     1       -0.3070026559

     iter =    8

------------------------------------------------------------------------

CDFT: Unable to improve the multipliers        0

------------------------------------------------------------------------

------------------------------------------------------------------------

CDFT: Unable to improve the multipliers        0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

An error occured in the Runtime Database

thanks in advance!

Forum Regular
8:07:43 PM PDT - Sat, Jun 4th 2011
Hi,

Can you send me your complete input and output files ?

Thanks,
-Niri
niri.govind@pnnl.gov

Clicked A Few Times
12:44:04 PM PST - Thu, Mar 1st 2012
Hi,
Is there common way to deal with this error?

Clicked A Few Times
9:11:34 PM PDT - Wed, Mar 21st 2012
hi
i'm relativly new to NWchem and trying to run some test jobs in which +1 and -1 charges are tried to constrain on nitrogen molecules. the input file is

geometry noautosym
N                 -0.55133256   -3.96182185    0.00000000

N                  0.55133256   -3.96182185   -0.00000000

N                 -0.55133256    3.96182185   -0.00000000

N                  0.55133256    3.96182185    0.00000000

end
basis
* library 6-31g
end
dft
xc b3lyp
convergence nolevelshifting
odft
MULT 3
iterations 2000
cdft 1 2 charge 1.0
cdft 3 4 charge -1.0
end
set dft:cdft_maxiter 20000

task dft optimize


but the calculation ended with an error message as follows
.
Grid_pts file          = ./tryN2.gridpts.0

Record size in doubles =  12289        No. of grid_pts per rec  =   3070

Max. records in memory =     32        Max. recs in file   =   2769792



------------------------------------------------------------------------

CDFT: Unable to improve the multipliers        0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line :

   28: task dft optimize

------------------------------------------------------------------------

------------------------------------------------------------------------

An error occured in the Runtime Database



For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html




For further details see manual section:
Last System Error Message from Task 0:: Numerical result out of range
0:0:CDFT: Unable to improve the multipliers:: 0
(rank:0 hostname:compchem-Satellite-L650 pid:8658):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
 0: ARMCI aborting 0 (0).

 0: ARMCI aborting 0 (0).
system error message: Invalid argument

Forum Vet
12:30:40 PM PDT - Thu, Mar 22nd 2012
geometry change
I think that the problem is that with the very symmetrical geometry you are using, it's impossible for
CDFT to impose the constraints you are defining in the input file.
The (crazy!) N4 geometry that I am writing here below will allow you to keep CDFT happy with the constraints you have defined.
geometry
N -0.08327803 -0.57614137 -0.00048040
N 0.17646529 -1.65378010 0.00040716
N 0.44621621 1.56364198 0.00224466
N -0.53940347 0.66627949 -0.00217143
end

Cheers, Edo

Clicked A Few Times
1:22:25 AM PDT - Tue, Mar 27th 2012
thank you Edo
bt im trying to constrain charges on two parallel N2 molecules.

Clicked A Few Times
9:57:52 PM PDT - Tue, Mar 27th 2012
hi all iam running an M06 calculation on polymethine and trying to constrain charge on N atom.

C -9.68028800 0.00000000 0.47306104
H                 -9.50672700    0.00000000   -0.59518396

C                -11.02150400    0.00000000    0.90271204

H                -11.21498400    0.00000000    1.96570804

C                -12.07479100    0.00000000    0.03681104

H                -11.85986700    0.00000000   -1.02394796

C                -13.43660700    0.00000000    0.41290804

H                -13.67080400    0.00000000    1.46778304

C                -14.45237600    0.00000000   -0.49156796

H                -14.19641400    0.00000000   -1.54329096

C                -15.83228400    0.00000000   -0.17014396

H                -16.10716200    0.00000000    0.87497404

C                -16.80918300    0.00000000   -1.11195796

H                -16.51139400    0.00000000   -2.15283496

C                -18.20511300    0.00000000   -0.84798996

H                -18.52233000    0.00000000    0.18509204

C                -19.13870800    0.00000000   -1.82836396

H                -18.79358700    0.00000000   -2.85479996

C                -20.54854000    0.00000000   -1.63264696

H                -20.92784600    0.00000000   -0.62090296

C                -21.41187300    0.00000000   -2.67028196

H                -21.03009600    0.00000000   -3.68009696

N                -22.76191500    0.00000000   -2.59004896

H                -23.31262200    0.00000000   -3.39242896

H                -23.20911000    0.00000000   -1.70453996

C                 -8.59011800    0.00000000    1.29847904

H                 -8.74225700    0.00000000    2.36809104

C                 -7.27224000    0.00000000    0.81581504

H                 -7.14074000    0.00000000   -0.25838196

C                 -6.14559200    0.00000000    1.59838404

H                 -6.25534100    0.00000000    2.67310404

C                 -4.85392800    0.00000000    1.06291204

H                 -4.76542300    0.00000000   -0.01565496

C                 -3.69133200    0.00000000    1.80007404

H                 -3.75762200    0.00000000    2.87829704

C                 -2.42870000    0.00000000    1.21213604

H                 -2.38413900    0.00000000    0.13087504

C                 -1.23111000    0.00000000    1.90148704

H                 -1.25327400    0.00000000    2.98149004

C                  0.00000000    0.00000000    1.26203404

H                  0.00000000    0.00000000    0.17985904

C                  1.23111000    0.00000000    1.90148704

H                  1.25327400    0.00000000    2.98149004

C                  2.42870000    0.00000000    1.21213604

H                  2.38413900    0.00000000    0.13087504

C                  3.69133200    0.00000000    1.80007404

H                  3.75762200    0.00000000    2.87829704
C 4.85392800 0.00000000 1.06291204
H                  4.76542300    0.00000000   -0.01565496

C                  6.14559200    0.00000000    1.59838404

H                  6.25534100    0.00000000    2.67310404

C                  7.27224000    0.00000000    0.81581504

H                  7.14074000    0.00000000   -0.25838196

C                  8.59011800    0.00000000    1.29847904

H                  8.74225700    0.00000000    2.36809104

C                  9.68028800    0.00000000    0.47306104

H                  9.50672700    0.00000000   -0.59518396

C                 11.02150400    0.00000000    0.90271204

H                 11.21498400    0.00000000    1.96570804

C                 12.07479100    0.00000000    0.03681104

H                 11.85986700    0.00000000   -1.02394796

C                 13.43660700    0.00000000    0.41290804

H                 13.67080400    0.00000000    1.46778304
C 14.45237600 0.00000000 -0.49156796
H                 14.19641400    0.00000000   -1.54329096

C                 15.83228400    0.00000000   -0.17014396

H                 16.10716200    0.00000000    0.87497404

C                 16.80918300    0.00000000   -1.11195796

H                 16.51139400    0.00000000   -2.15283496

C                 18.20511300    0.00000000   -0.84798996

H                 18.52233000    0.00000000    0.18509204

C                 19.13870800    0.00000000   -1.82836396

H                 18.79358700    0.00000000   -2.85479996

C                 20.54854000    0.00000000   -1.63264696

H                 20.92784600    0.00000000   -0.62090296

C                 21.41187300    0.00000000   -2.67028196

H                 21.03009600    0.00000000   -3.68009696

N                 22.76191500    0.00000000   -2.59004896

H                 23.31262200    0.00000000   -3.39242896

H                 23.20911000    0.00000000   -1.70453996
end

basis "ao basis" cartesian print
 H library "6-31G "

 N library "6-31G"

 C library "6-31G"
END

dft
 mult 1

 odft

 XC m06

convergence nolevelshifting

cdft 23 23 charge 1.0

iterations 20000
end

task dft optimize

but the calculation ended with the following  error .

Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale =  0.529177249)




         ------

         auto-z

         ------

!! There are insufficient internal variables: expected   233 got   234

!! Either AUTOZ failed or your geometry has changed so much that the

!! coordinates should be regenerated.

------------------------------------------------------------------------

geom_binvr: #indep variables incorrect 23300234

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line :

   91: end

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------
For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html


For further details see manual section:
Last System Error Message from Task 0:: Inappropriate ioctl for device
0:0:geom_binvr: #indep variables incorrect:: 23300234
(rank:0 hostname:shine-PC pid:28278):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
 0: ARMCI aborting 0 (0).

 0: ARMCI aborting 0 (0).
system error message: Invalid argument
                                       

plz help me .

Forum Vet
8:32:52 AM PDT - Wed, Mar 28th 2012
noautoz neded in geometry field
Remyapr,
Please add noautoz to the geometry field, that is

geometry noautoz
C -9.68028800 0.00000000 0.47306104

Edo

Clicked A Few Times
8:46:42 PM PDT - Thu, Mar 29th 2012
thanks Edoapra

!! scf_movecs_sym_adapt: 370 vectors were symmetry contaminated

 Symmetry fudging



!! scf_movecs_sym_adapt:  318 vectors were symmetry contaminated




!! scf_movecs_sym_adapt:  370 vectors were symmetry contaminated



 Symmetry fudging



!! scf_movecs_sym_adapt:  318 vectors were symmetry contaminated



------------------------------------------------------------------------

CDFT: Unable to improve the multipliers        0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line :

  109: task dft optimize

------------------------------------------------------------------------

------------------------------------------------------------------------

    An error occured in the Runtime Database

------------------------------------------------------------------------

For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html




For further details see manual section:
Last System Error Message from Task 0:: Numerical result out of range
0:0:CDFT: Unable to improve the multipliers:: 0
(rank:0 hostname:shine-PC pid:10372):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
 0: ARMCI aborting 0 (0).

 0: ARMCI aborting 0 (0).
system error message: Invalid argument
thank you

Forum Vet
10:24:37 AM PDT - Fri, Mar 30th 2012
NWChem 6.1?
Remyapr,
What version of NWChem are you using?

Edo

Clicked A Few Times
12:02:34 AM PDT - Sun, Apr 1st 2012
yes .NWchem 6.1

Forum Vet
8:50:51 AM PDT - Thu, Apr 5th 2012
My recommendations:

Get rid of the line "convergence nolevelshifting"

Use "geometry noautoz noautosym"

Add:

driver
  maxiter 1000
end

Thanks,

Bert

Quote:Remyapr Apr 1st 7:02 am
yes .NWchem 6.1


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