[CP2K-user] SCF not converged increasing cell parameters in non periodic calculations

Juliette Zito juliet... at hotmail.fr
Tue Sep 8 09:00:40 UTC 2020


Hello everybody, 

I'm checking the effect of increasing the cell parameters on the total 
energy of a non periodic system with single point calculations. I started 
from ABC  [angstrom] 46.00  46.00  46.00, i.e. 10 angstroms more than the 
diameter of the cubic nanocrystal I'm interested in and started increasing 
the cell parameters of 2 angstroms, each time restarting from the previous 
wavefunction.
However at ABC  [angstrom] 54.00  54.00  54.00 I started having serious 
problems with the SCF convergence. 
  ----------------------------------- OT 
---------------------------------------

  Step     Update method      Time    Convergence         Total energy    
Change
  
------------------------------------------------------------------------------
     1 OT DIIS     0.80E-01   68.6     0.02074085    -61642.1809140733 
-6.16E+04
     2 OT SD       0.80E-01   60.7     0.02194616    -64401.2100479365 
-2.76E+03
     3 OT SD       0.80E-01   58.8     0.02282865    -67465.7024967550 
-3.06E+03
     4 OT SD       0.80E-01   58.6     0.02307889    -70736.3733263428 
-3.27E+03
     5 OT SD       0.80E-01   58.6     0.02244575    -74015.5498583123 
-3.28E+03
     6 OT SD       0.80E-01   60.3     0.02104404    -77055.6216821954 
-3.04E+03
     7 OT SD       0.80E-01   57.6     0.01938487    -79698.7653953436 
-2.64E+03
     8 OT SD       0.80E-01   61.8     0.01718284    -81913.3088630249 
-2.21E+03
     9 OT SD       0.80E-01   60.4     0.01352800    -83569.3974313459 
-1.66E+03
    10 OT DIIS     0.80E-01   61.7     0.00967401    -84543.4818645992 
-9.74E+02
    11 OT SD       0.80E-01   59.6     0.01690592    -83626.3970827348  
9.17E+02
    12 OT SD       0.80E-01   60.7     0.01064394    -85070.0655959053 
-1.44E+03
    13 OT SD       0.80E-01   60.7     0.00719136    -85653.2818077908 
-5.83E+02
    14 OT SD       0.80E-01   57.8     0.00554615    -85934.1614607915 
-2.81E+02
    15 OT DIIS     0.80E-01   54.5     0.00485774    -86111.4717549004 
-1.77E+02
    16 OT SD       0.80E-01   59.5     0.00514808    -86219.0950430464 
-1.08E+02
    17 OT SD       0.80E-01   58.2     0.00490076    -86376.9217575644 
-1.58E+02
    18 OT SD       0.80E-01   60.2     0.00507425    -86528.4409703378 
-1.52E+02
    19 OT SD       0.80E-01   59.8     0.00539092    -86693.3619213511 
-1.65E+02
    20 OT SD       0.80E-01   60.0     0.00582554    -86881.2313118624 
-1.88E+02
    21 OT SD       0.80E-01   60.4     0.00638478    -87102.2448740847 
-2.21E+02
    22 OT SD       0.80E-01   58.0     0.00708839    -87369.4705830055 
-2.67E+02
    23 OT SD       0.80E-01   60.6     0.00797404    -87700.9516573457 
-3.31E+02
    24 OT SD       0.80E-01   62.3     0.00911465    -88123.5568228465 
-4.23E+02
    25 OT SD       0.80E-01   61.9     0.01064681    -88681.2362322660 
-5.58E+02
    26 OT SD       0.80E-01   61.1     0.01279778    -89452.4383734747 
-7.71E+02
    27 OT SD       0.80E-01   58.3     0.01588892    -90583.8584958531 
-1.13E+03
    28 OT SD       0.80E-01   58.4     0.02029072    -92348.9056309448 
-1.77E+03
    29 OT SD       0.80E-01   59.7     0.02634650    -95231.4141703613 
-2.88E+03
    30 OT SD       0.80E-01   58.6     0.03432332   -100011.3988203991 
-4.78E+03
    31 OT SD       0.80E-01   61.0     0.04478366   -107748.6174081734 
-7.74E+03
...
The same occurs for the same system with CHARGE 1 and MULTIPLICITY 2 but 
also with other similar systems, always at the threshold value of 54.00 
angstroms.
I attach here the input file. I'm using WAVELET as Poisson solver and the 
version 6.1 of cp2k.
Is there some physical reason behind this problem? What can I do to reach 
the convergence?

Best regards,

Juliette Zito
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