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Date: Thu, 30 Sep 2004 01:09:27 -0700
From: Paul Ha-Yeon Cheong <hycheong@chem.ucla.edu>
Subject: Summary: DFT Single Point convergence failure
 "error on integrated density"
To: nwchem-users@emsl.pnl.gov
Cc: Paul Ha-Yeon Cheong <hycheong@chem.ucla.edu>
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Dear fellow NWChem users,

The question was: "How does one increase the number of maximum 
iterations in the SCF cycle of a DFT calculation to fix a convergence 
problem?"

The answer is: "specifying maxiter in the scf directive does not 
influence the maximum number of iterations of DFT SCF cycles. This can 
be done instead by adding 'iterations #' in the DFT directive."

I am adding the original e-mail inquiry, input, and output at the end 
of this e-mail.

Thanks to Edoardo Apra and Erich Vorpagel, I've finally found a 
solution to this problem.

All the best,
Paul.


--Original e-mail--
I am having a problem trying to converge a custom DFT single point. The 
output specifies that there is an error on the integrated density on 
each SCF iteration, and then dies after 30 iterations.

My question is: how do you fix the input file so that the single point 
converges?
- I increased the maxiter to 300, but the job continues to die after 30 
iterations.
- I specified DIISOFF, but this job fails with the same error message.
- I have other jobs with different geometries and those jobs complete 
successfully, so I know it isn't a problem with this particular input's 
directives.
- I prefer not to increase the grid because I am trying to compare this 
calculation result to others that I have performed previously.

I will summarize the responses for the e-mail list. Thank you for your 
time.

Sincerely yours,
Paul.


------------------------NWChem Input File-------------------------
basis spherical
* library 6-31G*
end
scf
thresh 1.0e-8
maxiter 300
end
dft
  xc HFexch 0.218 slater 0.782 becke88 nonlocal 0.542 perdew91 0.167 
vwn_1_rpa 0.129 lyp 0.871
  grid ssf euler lebedev 75 11
end
task dft freq


------------------------NWChem Output File-----------------------------
  WARNING: error on integrated density =  0.27D-05
  greater than required accuracy of  0.10D-06

            Memory utilization after 1st SCF pass:
            Heap Space remaining (MW):       32.85            32846686
           Stack Space remaining (MW):       33.55            33550228

    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err  
   time
  ---------------- ----- ----------------- --------- --------- --------- 
  ------
  d= 0,ls=0.0,diis     1   -976.9229705741 -2.93D+03  1.05D-02  3.32D+00 
   109.1
  WARNING: error on integrated density =  0.22D-05
  greater than required accuracy of  0.10D-06
  d= 0,ls=0.5,diis     2   -975.1721149639  1.75D+00  4.26D-03  1.59D+01 
   231.5
  WARNING: error on integrated density =  0.22D-05
  greater than required accuracy of  0.10D-06
  d= 0,ls=0.5,diis     3   -976.8396976825 -1.67D+00  2.31D-03  2.80D+00 
   353.8
  WARNING: error on integrated density =  0.22D-05
  greater than required accuracy of  0.10D-06
  d= 0,ls=0.5,diis     4   -977.1511589082 -3.11D-01  1.36D-03  6.04D-01 
   474.2
  WARNING: error on integrated density =  0.23D-05
  greater than required accuracy of  0.10D-06
  d= 0,ls=0.5,diis     5   -977.2436289916 -9.25D-02  8.56D-04  1.03D-01 
   595.1
  WARNING: error on integrated density =  0.23D-05
  greater than required accuracy of  0.10D-06
  d= 0,ls=0.5,diis     6   -977.2711666219 -2.75D-02  6.18D-04  2.93D-02 
   716.4
  WARNING: error on integrated density =  0.23D-05
  greater than required accuracy of  0.10D-06
  d= 0,ls=0.5,diis     7   -977.2831326016 -1.20D-02  4.94D-04  1.23D-02 
   836.6
... (Truncated)
d= 0,ls=0.5,diis    30   -977.2978675695 -2.66D-08  7.19D-07  2.55D-08  
3633.9
  WARNING: error on integrated density =  0.24D-05
  greater than required accuracy of  0.10D-06

       Calculation failed to converge
       ------------------------------



          Total DFT energy =   -977.297867582605
       One electron energy =  -5221.496085196038
            Coulomb energy =   2423.541842221345
     Exchange-Corr. energy =   -136.248642564666
  Nuclear repulsion energy =   1956.905017956754

  Numeric. integr. density =    162.000382458087
... (Truncated)
      Multipole analysis of the density
      ---------------------------------

      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0      0.000000    -81.000000    -81.000000    162.000000

      1   1 0 0      2.812720      1.406360      1.406360      0.000000
      1   0 1 0     -0.347632     -0.173816     -0.173816      0.000000
      1   0 0 1     -0.334935     -0.167468     -0.167468      0.000000

      2   2 0 0   -103.714684   -682.634369   -682.634369   1261.554055
      2   1 1 0      8.718120     -0.000276     -0.000276      8.718672
      2   1 0 1      1.169522     -1.624691     -1.624691      4.418905
      2   0 2 0    -85.537279  -1896.601610  -1896.601610   3707.665942
      2   0 1 1     -6.322998     16.326583     16.326583    -38.976165
      2   0 0 2    -98.396322   -476.535120   -476.535120    854.673917


------------------------------------------------------------------------
  hess_anal: energy failure      555
  hess_anal: energy failure      555

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

------------------------------------------------------------------------
  hess_anal: energy failure      555

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

------------------------------------------------------------------------
  hess_anal: energy failure      555

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

------------------------------------------------------------------------
   current input line :
      0:

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

------------------------------------------------------------------------
  This type of error is most commonly
  associatated with calculations not reaching convergence criteria

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


_______________________________________
Paul Ha-Yeon Cheong
Member of the K. N. Houk Group

Department of Chemistry and Biochemistry
University of California, Los Angeles
607 Charles E. Young Drive, East
Los Angeles, CA
90095

"Companions the creator seeks, not corpses, not herds and believers.
Fellow creators the creator seeks--those who write new values on new 
tablets.
Companions the creator seeks, and fellow harvesters;
for everything about him is ripe for the harvest."
	- Thus Spoke Zarathustra, Friedrich Nietzsche

--Apple-Mail-4-112967103
Content-Transfer-Encoding: 7bit
Content-Type: text/enriched;
	charset=US-ASCII

Dear fellow NWChem users,


The question was: "How does one increase the number of maximum
iterations in the SCF cycle of a DFT calculation to fix a convergence
problem?"


The answer is: "specifying maxiter in the scf directive does not
influence the maximum number of iterations of DFT SCF cycles. This can
be done instead by adding 'iterations #' in the DFT directive."


I am adding the original e-mail inquiry, input, and output at the end
of this e-mail.


Thanks to Edoardo Apra and Erich Vorpagel, I've finally found a
solution to this problem.


All the best,

Paul.



--Original e-mail--

I am having a problem trying to converge a custom DFT single point.
The output specifies that there is an error on the integrated density
on each SCF iteration, and then dies after 30 iterations.


My question is: how do you fix the input file so that the single point
converges?

- I increased the maxiter to 300, but the job continues to die after
30 iterations.

- I specified DIISOFF, but this job fails with the same error message.

- I have other jobs with different geometries and those jobs complete
successfully, so I know it isn't a problem with this particular
input's directives.

- I prefer not to increase the grid because I am trying to compare
this calculation result to others that I have performed previously.


I will summarize the responses for the e-mail list. Thank you for your
time.


Sincerely yours,

Paul.



------------------------NWChem Input File-------------------------

basis spherical

* library 6-31G*

end

scf

thresh 1.0e-8

maxiter 300

end

dft

 xc HFexch 0.218 slater 0.782 becke88 nonlocal 0.542 perdew91 0.167
vwn_1_rpa 0.129 lyp 0.871

 grid ssf euler lebedev 75 11

end

task dft freq



------------------------NWChem Output File-----------------------------

 WARNING: error on integrated density =  0.27D-05

 greater than required accuracy of  0.10D-06


           Memory utilization after 1st SCF pass:

           Heap Space remaining (MW):       32.85            32846686

          Stack Space remaining (MW):       33.55            33550228


   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err   
time

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

 d= 0,ls=0.0,diis     1   -976.9229705741 -2.93D+03  1.05D-02 
3.32D+00   109.1

 WARNING: error on integrated density =  0.22D-05

 greater than required accuracy of  0.10D-06

 d= 0,ls=0.5,diis     2   -975.1721149639  1.75D+00  4.26D-03 
1.59D+01   231.5

 WARNING: error on integrated density =  0.22D-05

 greater than required accuracy of  0.10D-06

 d= 0,ls=0.5,diis     3   -976.8396976825 -1.67D+00  2.31D-03 
2.80D+00   353.8

 WARNING: error on integrated density =  0.22D-05

 greater than required accuracy of  0.10D-06

 d= 0,ls=0.5,diis     4   -977.1511589082 -3.11D-01  1.36D-03 
6.04D-01   474.2

 WARNING: error on integrated density =  0.23D-05

 greater than required accuracy of  0.10D-06

 d= 0,ls=0.5,diis     5   -977.2436289916 -9.25D-02  8.56D-04 
1.03D-01   595.1

 WARNING: error on integrated density =  0.23D-05

 greater than required accuracy of  0.10D-06

 d= 0,ls=0.5,diis     6   -977.2711666219 -2.75D-02  6.18D-04 
2.93D-02   716.4

 WARNING: error on integrated density =  0.23D-05

 greater than required accuracy of  0.10D-06

 d= 0,ls=0.5,diis     7   -977.2831326016 -1.20D-02  4.94D-04 
1.23D-02   836.6

<bold>... (Truncated)

</bold>d= 0,ls=0.5,diis    30   -977.2978675695 -2.66D-08  7.19D-07 
2.55D-08  3633.9

 WARNING: error on integrated density =  0.24D-05

 greater than required accuracy of  0.10D-06


      Calculation failed to converge

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




         Total DFT energy =   -977.297867582605

      One electron energy =  -5221.496085196038

           Coulomb energy =   2423.541842221345

    Exchange-Corr. energy =   -136.248642564666

 Nuclear repulsion energy =   1956.905017956754


 Numeric. integr. density =    162.000382458087

<bold>... (Truncated)</bold>

     Multipole analysis of the density

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


     L   x y z        total         alpha         beta         nuclear

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

     0   0 0 0      0.000000    -81.000000    -81.000000    162.000000


     1   1 0 0      2.812720      1.406360      1.406360      0.000000

     1   0 1 0     -0.347632     -0.173816     -0.173816      0.000000

     1   0 0 1     -0.334935     -0.167468     -0.167468      0.000000


     2   2 0 0   -103.714684   -682.634369   -682.634369   1261.554055

     2   1 1 0      8.718120     -0.000276     -0.000276      8.718672

     2   1 0 1      1.169522     -1.624691     -1.624691      4.418905

     2   0 2 0    -85.537279  -1896.601610  -1896.601610   3707.665942

     2   0 1 1     -6.322998     16.326583     16.326583    -38.976165

     2   0 0 2    -98.396322   -476.535120   -476.535120    854.673917



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

 hess_anal: energy failure      555

 hess_anal: energy failure      555


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


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

 hess_anal: energy failure      555


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


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

 hess_anal: energy failure      555


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


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

  current input line :

     0:


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


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

 This type of error is most commonly

 associatated with calculations not reaching convergence criteria


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



<fontfamily><param>Helvetica</param><color><param>3939,3939,3939</param><smaller>_______________________________________

Paul Ha-Yeon Cheong

Member of the K. N. Houk Group


Department of Chemistry and Biochemistry

University of California, Los Angeles

607 Charles E. Young Drive, East

Los Angeles, CA

90095</smaller></color></fontfamily><fontfamily><param>Futura</param><color><param>3939,3939,3939</param><smaller>

</smaller></color></fontfamily><italic><fontfamily><param>Frutiger 45 Light</param><color><param>3939,3939,3939</param><smaller>

"Companions the creator seeks, not corpses, not herds and believers.

Fellow creators the creator seeks--those who write new values on new
tablets.

Companions the creator seeks, and fellow harvesters; 

for everything about him is ripe for the harvest."

	- Thus Spoke Zarathustra, Friedrich Nietzsche

</smaller></color></fontfamily></italic>
--Apple-Mail-4-112967103--