Grid integrated density problem
Just Got Here
8:39:39 AM PST - Tue, Feb 28th 2012
I am having some slight problems with a series of molecules I am working on, everytime I try to use an accuracy beyond the default (for medium accuracy or lower I don't get any kind of message) I keep getting messages about the grid integrated density not matching my requested integration accuracy

          Memory utilization after 1st SCF pass: 

          Heap Space remaining (MW):      102.76           102762738

         Stack Space remaining (MW):      104.85           104852734



  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time

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

d= 0,ls=0.0,diis     1   -987.8389860857 -3.22D+03  4.14D-03  1.56D+00   160.7

Grid integrated density:     177.999901345377

Requested integration accuracy:   0.10E-06

d= 0,ls=0.0,diis     2   -988.0213031078 -1.82D-01  2.29D-03  1.76D-01   405.7


I have try many things---increasing guess accuracy, 2e integral tolerance, providing starting vectors from previous HF runs, etc, etc, etc...---but none of them seems to work.

Would anyone be so kind to give me a hint as of how can I overcome these issues?

Here is part of my input

start test-1
title "SPE"

memory total 300 mw

geometry units angstroms
  .

  .

  .

 symmetry c1
end

basis spherical
 * library Def2-SV(P)
end

basis "cd basis" spherical
 * library "Ahlrichs Coulomb Fitting"
end

dft
 xc xcampbe96 1.0 cpbe96 1.0 HFexch 1.0

 cam 0.30 cam_alpha 0.25 cam_beta 0.75

 direct 

 convergence energy 1e-7 density 1e-6 gradient 5e-5

 grid fine

 iterations 100
end

task dft

Forum Regular
12:25:43 PM PST - Wed, Feb 29th 2012
Hi, There are no issues here. It's just a warning. If the integrated density stays roughly the same for the full SCF, there's no issue. Please let us know if it deviates a lot.

Best regards,
-Niri

niri.govind@pnnl.gov

Just Got Here
8:59:45 AM PST - Sat, Mar 3rd 2012
ZMATRIX
Hello nwchem users,

I can not figure out what is wrong with my input. As far I know all tags must be unique, so I could use Ti instead of Ti1!?

....
geometry units angstroms 
 symmetry group C3v 

 zmatrix

 X

 Ti1  1   h

 B2   1   r   2   90.0

 B3   1   r   2   90.0  3  120.0

 B4   1   r   2   90.0  3 -120.0

 variables

 r 0.9578

 h 1.9278

 end
end


It produces:

                              

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

THE 3-D  PIECE OF -Z- DATA FOR ATOM =    2 IS NEITHER FLOATING POINT

NOR ALPHANUMERIC OR COULD NOT BE MATCHED WITH A VARIABLE. STOP

IAT=    2 ZMAT=  2  1  0  0  0     0.00000     0.00000     0.00000



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

                              JOB STOPPED



PROGRAM STOP IN - ZDAT -



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

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

 CALLS IT QUIT FROM HND_HNDERR         0

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

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

 current input line : 

   16:   end

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

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

This error has not yet been assigned to a category

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

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section: No section for this category
0:0: CALLS IT QUIT FROM HND_HNDERR:: 0
(rank:0 hostname:matrix pid:715):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
 0: ARMCI aborting 0 (0).


Any suggetions are appreciated

kindly regards
alfred

Forum Vet
1:24:09 PM PST - Wed, Mar 7th 2012
Alfred,

I don not see this error at all. Ti1 etc. work perfectly fine. Do you see this at the beginning of the run? Please post the full input deck for me to test.

Also, keep in mind that C3V symmetry will be applied to the 4 atoms. You end up with 19 atoms, 1 Ti1 and 6 B2, 6 B3, and 6 B4.

Bert


Quote:Borix Mar 3rd 3:59 pm
Hello nwchem users,

I can not figure out what is wrong with my input. As far I know all tags must be unique, so I could use Ti instead of Ti1!?

....
geometry units angstroms 
 symmetry group C3v 

 zmatrix

 X

 Ti1  1   h

 B2   1   r   2   90.0

 B3   1   r   2   90.0  3  120.0

 B4   1   r   2   90.0  3 -120.0

 variables

 r 0.9578

 h 1.9278

 end
end


It produces:

                              

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

THE 3-D  PIECE OF -Z- DATA FOR ATOM =    2 IS NEITHER FLOATING POINT

NOR ALPHANUMERIC OR COULD NOT BE MATCHED WITH A VARIABLE. STOP

IAT=    2 ZMAT=  2  1  0  0  0     0.00000     0.00000     0.00000



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

                              JOB STOPPED



PROGRAM STOP IN - ZDAT -



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

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

 CALLS IT QUIT FROM HND_HNDERR         0

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

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

 current input line : 

   16:   end

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

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

This error has not yet been assigned to a category

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

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section: No section for this category
0:0: CALLS IT QUIT FROM HND_HNDERR:: 0
(rank:0 hostname:matrix pid:715):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
 0: ARMCI aborting 0 (0).


Any suggetions are appreciated

kindly regards
alfred


Forum >> NWChem's corner >> General Topics