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

[ma...@gmail.com]

Dear Augustin,

Sorry, I didn't run so many cycles because when I used ADMM it converged 
withn 20 cycles.. Yes, I noticed that WARNING too. I remembered in one 
tutorial lecture, it says that if HSE06 is used, then that WARNING can be 
ignored. 
I will try adding some smear. Thank you very much!

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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