Grid integrated density problem

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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

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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

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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://www.nwchem-sw.org/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

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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://www.nwchem-sw.org/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


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