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

Kristjan Eimre kristj... at gmail.com
Mon Oct 1 18:02:03 UTC 2018

Thanks for the suggestion, Frederick.

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

          EPS_SCHWARZ 1.0E-10
          MAX_MEMORY  5
    &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 

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
>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+... at googlegroups.com <javascript:>.
>> To post to this group, send email to cp... at googlegroups.com <javascript:>
>> .
>> Visit this group at https://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181001/c56d237b/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: scf-2.inp
Type: chemical/x-gamess-input
Size: 3788 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181001/c56d237b/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: scf-2.out
Type: application/octet-stream
Size: 98143 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181001/c56d237b/attachment.obj>

More information about the CP2K-user mailing list