[CP2K-user] [CP2K:10785] Converging b3lyp/6-311++G**

[Kristjan Eimre]

Thanks for the suggestion, Frederick.

I exchanged the XC section with the one from 
`regtest-hybrid-3/H2O-hybrid-b3lyp_shortcut.inp`, so

    &XC
      &XC_FUNCTIONAL B3LYP
      &END XC_FUNCTIONAL
      &HF
        &SCREENING
          EPS_SCHWARZ 1.0E-10
        &END
        &MEMORY
          MAX_MEMORY  5
        &END
      &END
    &END XC

But unfortunately it's still not converging. I attached the input & output 
of this run.

(By the way, I was previously using B3LYP which is also used in the test 
`regtest-libxc/H2O-hybrid-b3lyp_libxc.inp`)


On Monday, October 1, 2018 at 6:46:44 PM UTC+2, Frederick Stein wrote:
>
> Dear Kristjan,
>
> You have to delete the line with the keyword FRACTION in the HF-section. 
> And I would use the B3LYP shortcut. There is an example file in 
> regtest-hybrids-3, I think.
>
> Cheers.
> Frederick
>
> Kristjan Eimre <kris... at gmail.com <javascript:>> schrieb am Mo., 
> 01.10.2018, 17:41:
>
>> Dear CP2K community,
>>
>> I am having trouble converging the SCF of a b3lyp/6-311++G** calculation 
>> for a fairly small molecule consisting of C and H.
>>
>> Without too much trouble, I was able to converge the b3lyp/6-311++G** for 
>> benzene and also b3lyp/6-311G** for my molecule (so without the diffuse 
>> basis functions).
>>
>> I optimized the geometries also with b3lyp/6-311G**.
>>
>> Additionally, for my molecule, I converged blyp/6-311++G**, which I was 
>> using as the initial guess to b3lyp calculation.
>>
>> I attached one of the inputs scripts that I tried and the corresponding 
>> output.
>>
>> Here are the different things that I tried:
>> * Played with the parameters in QS (most notably EPSFIT, ALPHA0_H)
>> * OT with CG minimizer
>> * Diagonalization
>> * MT poisson solver
>> * UKS calculation
>> * smaller basis set, 6-311+G* (from EMSL)
>>
>> But unfortunately everything failed.
>>
>> Which knobs should I turn to possibly reach convergence? Any hints are 
>> very much appreciated.
>>
>> best regards,
>> Kristjan
>>
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