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

[Matt W]

Having said that the HSE calc is a bit on the edge. Really needs a bigger 
cell and EPS_SCHWARZ a bit smaller than I had above.

On Friday, May 7, 2021 at 5:25:49 PM UTC+1 Matt W wrote:

> 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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