CDFT: Unable to improve the multipliers 0

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I am running into some trouble with a CDFT run. I have two c60 molecules and want to constrain an extra charge to only one of them. The input looks like this:


geometry noautoz noautosym                                                                                                                                                                
C  +81.489381446 +13.112890436 +166.873903869                                                                                                                                             
C  +78.962304344 +17.150679902 +166.106934122                                                                                                                                             
C  +75.609428653 +11.624753147 +164.558898327                                                                                                                                             
C  +80.887578721 +13.497489794 +168.136940890                                                                                                                                             
C  +81.654772483 +14.057818439 +165.864884969                                                                                                                                             
C  +80.474467315 +14.811617587 +168.338957375                                                                                                                                             
C  +79.213643788 +15.082316355 +169.005986226                                                                                                                                             
C  +80.055767208 +12.397859908 +168.590953045                                                                                                                                             
C  +78.846344668 +12.657058644 +169.229980338                                                                                                                                             
C  +78.416032945 +14.027387306 +169.440997770                                                                                                                                             
C  +80.926744528 +12.422388720 +164.172843251                                                                                                                                             
C  +80.755153509 +11.436659416 +165.224863371                                                                                                                                             
C  +81.367753872 +13.705317838 +164.485853591                                                                                                                                             
C  +81.030471236 +11.774860562 +166.546893144                                                                                                                                             
C  +80.144462506 +11.333141652 +167.608923400                                                                                                                                             
C  +79.581825586 +10.643040003 +164.907862784                                                                                                                                             
C  +78.732217206 +10.218321663 +165.925891753                                                                                                                                             
C  +79.019136327 +10.571522382 +167.304922607                                                                                                                                             
C  +79.737898879 +14.679844708 +162.916839020                                                                                                                                             
C  +79.278289090 +13.342114349 +162.590828471                                                                                                                                             
C  +80.760030750 +14.857246056 +163.845851841                                                                                                                                             
C  +79.860811311 +12.236887167 +163.205830243                                                                                                                                             
C  +79.029599901 +11.136556636 +163.659842388                                                                                                                                             
C  +77.839854110 +13.394612717 +162.404838337                                                                                                                                             
C  +77.042142721 +12.339583651 +162.839849352                                                                                                                                             
C  +77.649966410 +11.187454858 +163.481851436                                                                                                                                             
C  +79.564407112 +16.765580466 +164.842897456                                                                                                                                             
C  +78.497973811 +16.580078913 +163.875884453                                                                                                                                             
C  +80.672535122 +15.922764450 +164.827881479                                                                                                                                             
C  +78.582769771 +15.559061399 +162.933855997                                                                                                                                             
C  +77.409842437 +14.765041397 +162.615855237                                                                                                                                             
C  +77.236750739 +16.849777517 +164.541913134                                                                                                                                             
C  +76.111424031 +16.088158777 +164.237912341                                                                                                                                             
C  +76.200419907 +15.023940077 +163.255882696                                                                                                                                             
C  +80.646958495 +15.797246871 +167.287937414                                                                                                                                             
C  +79.492229444 +16.676463569 +167.303953690                                                                                                                                             
C  +81.224260727 +15.427847580 +166.075901872                                                                                                                                             
C  +77.523469287 +17.203178275 +165.919943824                                                                                                                                             
C  +78.605920656 +16.234145092 +168.364983778                                                                                                                                             
C  +77.226087120 +16.285143336 +168.185993719                                                                                                                                             
C  +76.674060939 +16.778860003 +166.937972792                                                                                                                                             
C  +74.766005535 +14.308709513 +164.972931879                                                                                                                                             
C  +75.225215257 +15.646739922 +165.298942963                                                                                                                                             
C  +75.500033428 +15.985340605 +166.620972213                                                                                                                                             
C  +74.601614137 +13.363681495 +165.981950768                                                                                                                                             
C  +75.781819807 +12.610282420 +163.506878728                                                                                                                                             
C  +75.368408352 +13.924010146 +163.708894683                                                                                                                                             
C  +75.031925860 +11.993652884 +165.770933867                                                                                                                                             
C  +76.691379409 +10.655319366 +167.003938284                                                                                                                                             
C  +77.294082276 +10.270920050 +165.739901616                                                                                                                                             
C  +76.763957671 +10.745436432 +164.542882052                                                                                                                                             
C  +75.583852028 +11.498735485 +167.018954259                                                                                                                                             
C  +76.518388242 +12.742055299 +168.928996553                                                                                                                                             
C  +77.673916899 +11.862638570 +168.912979739                                                                                                                                             
C  +77.758512827 +10.841120972 +167.970951282                                                                                                                                             
C  +75.496256383 +12.564153862 +168.000983897                        
C  +75.329042510 +14.999411269 +167.672992326                                                                                                                                             
C  +76.394775693 +15.185112855 +168.640005337                                                                                                                                             
C  +76.977397931 +14.079685640 +169.255007637                                                                                                                                             
C  +74.888232671 +13.716282648 +167.359981983                                                                                                                                             
C  +72.434019535 +1.721432016 +166.588379359                                                                                                                                              
C  +69.624051952 +5.636960878 +166.808023047                                                                                                                                              
C  +76.046464092 +7.067439885 +165.871815118                                                                                                                                              
C  +71.873175616 +1.930709576 +165.266097872                                                                                                                                              
C  +71.815895037 +2.280483436 +167.703427675                                                                                                                                              
C  +70.717821604 +2.692155936 +165.113361198                                                                                                                                              
C  +70.611580686 +3.639621896 +164.018493844                                                                                                                                              
C  +72.973312651 +2.086791450 +164.332247834                                                                                                                                              
C  +72.872082783 +2.995594072 +163.282283565                                                                                                                                              
C  +71.666901507 +3.788914668 +163.122889853                                                                                                                                              
C  +74.005511418 +2.914277756 +168.636261426                                                                                                                                              
C  +74.650258453 +2.330558011 +167.474128202                                                                                                                                              
C  +72.618179461 +2.889326982 +168.749135316                                                                                                                                              
C  +73.880838598 +1.746764566 +166.471508118                                                                                                                                              
C  +74.213738690 +1.972293146 +165.076558534                                                                                                                                              
C  +75.784952205 +3.165218321 +167.124300598                                                                                                                                              
C  +76.105283890 +3.381292413 +165.786825860                                                                                                                                              
C  +75.302478375 +2.772911387 +164.741423897                                                                                                                                              
C  +72.615674629 +5.204131077 +169.590283172                                                                                                                                              
C  +74.062272054 +5.229970088 +169.472854998                                                                                                                                              
C  +71.909082338 +4.058483080 +169.235086254                                                                                                                                              
C  +74.742707639 +4.108510454 +169.006042627                                                                                                                                              
C  +75.842960682 +4.263504368 +168.071724630                                                                                                                                              
C  +74.452594959 +6.554117861 +169.024727274                                                                                                                                              
C  +75.507916453 +6.703304541 +168.128903184                                                                                                                                              
C  +76.216750616 +5.533621346 +167.641877480                                                                                                                                              
C  +70.185059152 +5.427190798 +168.130411133                                                                                                                                              
C  +70.922153679 +6.621683085 +168.499478981                                                                                                                                              
C  +70.667572538 +4.172102513 +168.491068209                                                                                                                                              
C  +72.112020955 +6.512721214 +169.214160122                                                                                                                                              
C  +73.247181979 +7.347114463 +168.865231870                                                                                                                                              
C  +70.817350372 +7.569569543 +167.405367441                                                                                                                                              
C  +71.906252217 +8.370280200 +167.070569944                                                                                                                                              
C  +73.146169115 +8.255842002 +167.815214951                                                                                                                                              
C  +70.072676163 +3.274821975 +166.275387301                                                                                                                                              
C  +69.569104434 +4.583269300 +165.899936702                                                                                                                                              
C  +70.611036370 +3.073916284 +167.543611917                                                                                                                                              
C  +70.014620072 +6.961621448 +166.360360843                                                                                                                                              
C  +69.902940410 +4.809201422 +164.505340214                                                                                                                                              
C  +70.276825739 +6.079437372 +164.075710884                                                                                                                                              
C  +70.334526380 +7.177508332 +165.022852827                                                                                                                                              
C  +73.685938800 +8.621809714 +165.558915259                                                                                                                                              
C  +72.239073422 +8.596244359 +165.675897213                                                                                                                                              
C  +71.469352092 +8.013010354 +164.673208273                                                                                                                                              
C  +74.303870397 +8.061722032 +164.443964672                                                                                                                                              
C  +75.401649579 +7.650460580 +167.034437296                                                                                                                                              
C  +74.246519783 +8.411966847 +166.881223089                                                                                                                                              
C  +75.508715324 +7.268517880 +164.603616085                                                                                                                                              
C  +75.935220781 +4.915156051 +164.016256299                                                                                                                                              
C  +76.495512526 +4.705243147 +165.339139486                                                                                                                                              
C  +76.550237245 +5.759194424 +166.247287612                                                                                                                                              
C  +75.452083841 +6.170123177 +163.656273167                                                                                                                                              
C  +73.503836962 +5.138500297 +162.557371983 
C  +74.007426975 +3.829406184 +162.933360663                                                                                                                                              
C  +75.197679089 +3.720157850 +163.647375516                                                                                                                                              
C  +74.210806853 +6.283837825 +162.912514798                                                                                                                                              
C  +72.114180460 +7.428675763 +163.511204469                                                                                                                                              
C  +71.376905948 +6.234767594 +163.141448789                                                                                                                                              
C  +72.057453615 +5.113184621 +162.674934286                                                                                                                                              
C  +73.501538100 +7.453353303 +163.398220198                                                                                                                                              
end                                                                                                                                                                                       
basis                                                                                                                                                                                     
 * library 3-21g                                                                                                                                                                          
end                                                                                
memory 1500 mb                                                                                                                                                                            
charge -1.0                                                                                                                                                                               
dft                                                                                                                                                                                       
 xc xpbe96 cpbe96                                                                                                                                                                         
 direct                                                                                                                                                                                   
 iterations 100                                                                                                                                                                           
 odft                                                                                                                                                                                     
 mult 2                                                                                                                                                                                   
 cdft 1 60 charge -1                                                                                                                                                                      
end                                                                                                                                                                                       
task dft 


The error occurs early...

          
        Memory utilization after 1st SCF pass:
             Heap Space remaining (MW):       47.69            47686129
          Stack Space remaining (MW):       49.11            49113505
   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
 ---------------- ----- ----------------- --------- --------- ---------  ------
 d= 0,l s=0.0,diis     1  -4540.6409092047 -2.81D+04  2.30D-03  3.38D+00   172.6
                                                     1.94D-03  3.38D+00
 CDFT multipliers:
      1       -0.0233316383
      iter =    9
 CDFT: Unable to improve the multipliers        0
 ------------------------------------------------------------------------
 An error occured in the Runtime Database
 ------------------------------------------------------------------------ 
  ------------------------------------------------------------------------
 An error occured in the Runtime Database
 ------------------------------------------------------------------------
 For more information see the NWChem manual at 
 http://www.nwchem-sw.org/index.php/NWChem_Documentation


 For further details see manual section: 
                                                                                
                                                                                
                                                                                
                   
2:2:CDFT: Unable to improve the multipliers:: 0
(rank:2 hostname:thinc008 pid:5049):ARMCI DASSERT fail. ../../ga-5-1-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
 CDFT: Unable to improve the multipliers        0
 ------------------------------------------------------------------------



The latter error is repeated for tasks 3-8 as well. Has anyone encountered this before?

Forum Vet
Threads 7
Posts 1355
Fragment Guess
Bob,
You might want to use a fragment guess made of two separate c60 molecules to make the cdft work a bit easier.
I have upload an input file that shows how to do it in practice

http://www.nwchem-sw.org/images/C120.nw

Cheers, Edo

Clicked A Few Times
Threads 2
Posts 6
Edo,
Did you try to run your input? Unfortunately, for me it fails just the same way as before at the first CDFT iteration...

Bob
Edited On 4:01:54 AM PST - Sat, Jan 19th 2013 by Bbob79

Clicked A Few Times
Threads 3
Posts 9
Quote:Bbob79 Jan 19th 3:00 am
Edo,
Did you try to run your input? Unfortunately, for me it fails just the same way as before at the first CDFT iteration...

Bob

Bob,

In the Edo's input, "odft" seems to be missing in CDFT of the C120.
Namely, I recommend you using
set geometry c120
dft
 cdft 1 60 charge -1
 vectors input fragment c60_a.mos c60_b.mos output c120.mos
 odft
 mult 2
 direct
end             

task dft ignore


Futofuji

Forum Vet
Threads 7
Posts 1355
Quote:Bbob79 Jan 19th 3:00 am
Edo,
Did you try to run your input? Unfortunately, for me it fails just the same way as before at the first CDFT iteration...

Bob

Bob
you're right. Let me have another look. A possible fix might be first to converge with no cdft (or at least run a few iterations without
reaching full convergence), then try cdft.
May I asking why you are using cdft here? Is it because you really want once c60 to have a -1 charge or as an aid for convergence or for some other reason?

Cheers, Edo

Forum Vet
Threads 7
Posts 1355
Quote:Futofuji Jan 21st 9:15 am

Bob,

In the Edo's input, "odft" seems to be missing in CDFT of the C120.
Namely, I recommend you using


Futofuji

Futofuji,
adding odft is redundant (but harmless), since it is inherited from the previous dft sections.

Cheers, Edo

Clicked A Few Times
Threads 2
Posts 6
Quote:Edoapra Jan 21st 6:24 pm
Quote:Bbob79 Jan 19th 3:00 am
Edo,
Did you try to run your input? Unfortunately, for me it fails just the same way as before at the first CDFT iteration...

Bob

Bob
you're right. Let me have another look. A possible fix might be first to converge with no cdft (or at least run a few iterations without
reaching full convergence), then try cdft.
May I asking why you are using cdft here? Is it because you really want once c60 to have a -1 charge or as an aid for convergence or for some other reason?

Cheers, Edo


Edo,
Thanks again. I am curious to learn what you would recommend. And, yes, I do want to constrain one c60 to have -1 charge. On the long run, I want to consider a larger cluster with that charge constraint.

Bob

Forum Vet
Threads 7
Posts 1355
Quote:Bbob79 Jan 21st 10:36 am


Edo,
Thanks again. I am curious to learn what you would recommend. And, yes, I do want to constrain one c60 to have -1 charge. On the long run, I want to consider a larger cluster with that charge constraint.

Bob


Bob,
I forgot to put the "convergence nolevelshifting" line in the last dft section.
Unfortunately, cdft does not seem to like level shifting.
I have uploaded a modifed c120.nw at

http://www.nwchem-sw.org/images/C120.nw

I have to tell you that I have tried to run this input for a few cycles and it
seems that cdft does not crash but it does not seem likely to reach convergence.
Edo


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