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

[Matt W]

Yes. Runs fine for me starting from PBE guess. 
Make sure you get the electron repulsion integrals into memory - you'll get 
a x100+ speed up.
Matt


On Friday, May 7, 2021 at 3:36:34 PM UTC+1 Marcella Iannuzzi wrote:

>
> 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
>>>>
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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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>>> .
>>>
>>
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