[CP2K-user] Extremely slow SCF convergence on O2/metal
fabia... at gmail.com
Sat Nov 14 07:55:40 UTC 2020
The wavelet solver is supported by version 6. But the manual states:
"[...] *and slab-boundary conditions (but only PERIODIC XZ)*. [...]"
You might have to rotate your system to accomodate this restriction.
On Saturday, 14 November 2020 at 04:50:57 UTC+1 Y Lu wrote:
> Dear Fabian,
> yes it works like a charm! Amazing!
> I was running CP2K 6 and it didn't support WAVELET Poisson solver on 2D
> but I'll try 7 instead.
> Thanks a lot!
> Best regards,
> On Friday, 13 November 2020 at 17:13:49 UTC fa... at gmail.com wrote:
>> Dear You,
>> A few pointer that can improve the scf convergence:
>> - decrease EPS_DEFAULT to at least 1e-12
>> - increase the smearing temperature
>> - increase the cutoff, 300 is rather low here
>> - use BROYDEN_MIXING
>> - I found that ALPHA between 0.15 and 0.2 is often a good choice for
>> metallic systems
>> - you can use far fewer ADDED_MOS, 20 is plenty here
>> Another issue you should address is the periodicity. The settings in
>> &POISSON and &CELL have to match unless you really know what you are doing.
>> The WAVELET solver allows for slab periodicity, see
>> The attached input (ignoring the problem with the periodicity) converged
>> within 120 iterations. This can probably still be improved upon.
>> On Friday, 13 November 2020 at 17:15:05 UTC+1 Y Lu wrote:
>>> Google didn't allow to post with plain text attachments!
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