[CP2K-user] Cholesky decompose failed in all-electron calculation with preconditioning

[Matt W]

The cause are the ludicrously diffuse functions on Na. If I remove the 
outermost S and P functions then I don't get the cholesky error. Whether 
there is any way of filtering the matrices to not do this manually I don't 
know.

You could also try the POB basis sets or others tweaked for solid state.

NA 6-311Gxx 6-311G**
  9
  1  0  0  8  2
      36166.40000000          0.00103200          0.00000000
       5372.58000000          0.00807100          0.00000000
       1213.21000000          0.04212900          0.00000000
        339.62300000          0.16978900          0.00000000
        109.55300000          0.51462100          0.00000000
         38.77730000          0.37981700          0.37476200
         14.57590000          0.00000000          0.57576900
          5.26993000          0.00000000          0.11293300
  1  0  0  1  1
          1.82777000          1.00000000
  1  0  0  1  1
          0.61994800          1.00000000
  1  0  0  1  1
          0.05724000          1.00000000
  1  1  1  4  1
        144.64500000          0.01148500
         33.90740000          0.08238300
         10.62850000          0.31965800
          3.82389000          0.70129500
  1  1  1  2  1
          1.44429000          0.63850600
          0.55262100          0.42536500
  1  1  1  1  1
          0.18872000          1.00000000
  1  1  1  1  1
          0.04650100          1.00000000
  1  2  2  1  1
          0.17500000          1.00000000

Matt

On Sunday, August 18, 2019 at 9:32:21 AM UTC+1, Daniele Passerone wrote:
>
> Dear community, 
>
>
> I am running a simulation of a sodium aluminate (NaAlO2) crystal, 
> orthorombic, and since I will need to obtain core-level spectroscopy 
> results I am running this system with GAPW and all-electron scheme. 
>
>
> Unfortunately, I keep getting the following error at the very beginning of 
> the SCF, using OT or diagonalization, with any preconditioning scheme:
>
>
> *Cholesky decompose failed: the matrix is not positive definite or 
> ill-conditioned. *
>
>
> I have tried the following basis sets:
>
>
> OK: 3-21Gx
>
> 6-31Gx
>
> 6-31Gxx
>
> 6-31++Gxx
>
> 6-311Gxx
>
> 6-311++G2d2p  
>
> 6-311++G3df3pd 
>
> OK: Ahlrichs-VDZ
>
> OK: Ahlrichs-VTZ
>
> OK: Ahlrichs-pVDZ
>
> Ahlrichs-TZV
>
> Ahlrichs-pTZV
>
> Roos-ADZ-ANO
>
> Roos-ATZ-ANO
>
>
> and I get the error for ALL of them excepted the ones preceded by "OK:" in 
> the list. 
>
> The error is persisting both slightly randomizing the coordinates or with 
> a 2x2x2 supercell.
>
>
> Attached input file and coordinates. Without preconditioning it works, but 
> with extremely difficult convergence. A wavefunction from the 
> non-preconditioned run can be used as a GUESS, but when preconditioning is 
> switched on, the error appears again.
>
>
> Any help with this is appreciated. Thank you.
>
> Best regards, 
>
>
> Daniele Passerone
>
>
>
>
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