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

[Kristjan Eimre]

Thanks a lot, Matthias, your suggestions worked!

On Monday, October 1, 2018 at 9:26:53 PM UTC+2, Matthias Krack wrote:
>
> Dear Kristjan
>
> EPS_FIT is too large. Try 1.0E-6 instead of 1.0E-4. The soft basis set 
> should include at least all exponents smaller than 6.0. Check the hard and 
> soft basis set, e.g. by selecting the PRINT_LEVEL medium which will print 
> the basis set information. In addition reduce EPS_SCHWARZ to 1.0E-12.
>
> HTH
>
> Matthias
>
> On Monday, 1 October 2018 20:02:03 UTC+2, Kristjan Eimre wrote:
>>
>> 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> 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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>>>
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