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

[ma...@gmail.com]

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
>>
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>>
>>
>> [attachment "si-b-01-out.txt" removed by Augustin Bussy/at/UZH]
>> [attachment "si-b-01-inp.txt" removed by Augustin Bussy/at/UZH]
>>
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