[CP2K-user] [CP2K:15307] Convergence issue for GAPW without ADMM

[Marcella Iannuzzi]

Dear Hongyang,

Have you tried by starting from the RESTART.wfn of the PBE calculation?
Best
marcella
On Friday, May 7, 2021 at 2:29:21 PM UTC+2 ma... at gmail.com wrote:

> Dear Augustin,
>
> I just tried adding smearing, but it still doesn't improve too much. It 
> still takes more than 300 cycles to converge. This is really strange 
> because the system is just pure Si and the pob-TZVP as well as HSE06 are 
> very good basis set and functional. I don't understand why it is so hard to 
> converge. When I use pure PBE, the convergence is really good (maybe around 
> 20 cycles). However, HSE06 performs terrible. Do you have some suggestions 
> in this situation?
>
> Regards,
> Hongyang
>
> 在2021年5月7日星期五 UTC+10 下午9:42:06<Augustin Bussy> 写道：
>
>> Dear Hongyang,
>>
>> I tested your input file and it does actually converge, although after 
>> 322 SCF steps. The total energy oscillates along the way, which usually 
>> happens with metals and small gap semiconductors. Adding some smearing may 
>> help.
>>
>> Note that you have an important HFX warning about the use of short range 
>> potentials. You should probably use a larger cell to insure your results 
>> are physically sound.
>>
>> Best,
>> Augustin
>>
>> ----... at googlegroups.com wrote: -----
>> To: "cp2k" <c... at googlegroups.com>
>> From: "ma... at gmail.com" 
>> Sent by: c... at googlegroups.com
>> Date: 05/07/2021 11:37AM
>> Subject: Re: [CP2K:15307] Convergence issue for GAPW without ADMM
>>
>>
>> Dear Augustin,
>>
>> I actually have tried lowering EPS_SCHWARZ to even 1E-16, but the SCF 
>> still didn't converge. 
>> The calculation was run using GAPW without ADMM. I didn't use ADMM in 
>> this calculation. But it is quite weired that pob-TZVP with GAPW cannot 
>> converge. I don't know what is the reason causing instability.
>>
>> Thanks,
>> Hongyang
>>
>> 在2021年5月7日星期五 UTC+10 下午6:29:13<Augustin Bussy> 写道：
>>
>>> Dear Hongyang,
>>>
>>> In condensed systems, there is generally less tolerance to screening. I 
>>> would try lowering EPS_SCHWARZ. Note that the ADMM basis set you are 
>>> currently using is meant to be used with the MOLOPT basis, which is not 
>>> all-electron. For the use of ADMM in an all-electron setting, I would 
>>> recommand the pcseg basis set family (and corresponding admm) by Jensen, 
>>> available on Basis Set Exchange.
>>>
>>> Best,
>>> Augustin
>>>
>>>
>>> ----... at googlegroups.com wrote: -----
>>> To: "cp2k" <c... at googlegroups.com>
>>> From: "ma... at gmail.com" 
>>> Sent by: c... at googlegroups.com
>>> Date: 05/07/2021 03:00AM
>>> Subject: [CP2K:15305] Convergence issue for GAPW without ADMM
>>>
>>>
>>> Hi,
>>>
>>> I'm a new user of cp2k 8.1. I'm currently using ALL electron basis set 
>>> and GAPW method to do a simple Si supercell calculation. But without ADMM, 
>>> the SCF process does not converge. I do not want to use ADMM in this case 
>>> because, firstly, the speed is slower than calculations without ADMM and, 
>>> secondly, the accuracy is slightly decreased. Could someone please provide 
>>> some suggestions on solving this? Thanks!
>>>
>>> Regards,
>>> Hongyang
>>>
>>> -- 
>>> 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 cp... at googlegroups.com.
>>> To view this discussion on the web visit 
>>> https://groups.google.com/d/msgid/cp2k/c6f28c5e-6216-42ab-bab5-3f3c7b24d663n%40googlegroups.com 
>>> <https://groups.google.com/d/msgid/cp2k/c6f28c5e-6216-42ab-bab5-3f3c7b24d663n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>> .
>>>
>>>
>>> [attachment "si-b-01-out.txt" removed by Augustin Bussy/at/UZH]
>>> [attachment "si-b-01-inp.txt" removed by Augustin Bussy/at/UZH]
>>>
>> -- 
>> 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 cp... at googlegroups.com.
>> To view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/d8c52869-2a0f-432b-b87c-489844cf0979n%40googlegroups.com 
>> <https://groups.google.com/d/msgid/cp2k/d8c52869-2a0f-432b-b87c-489844cf0979n%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210507/43f2e8ef/attachment.htm>