[CP2K:6363] Convergence problem wrt cutoff
Valérie Vaissier
valerie.... at gmail.com
Wed Mar 25 17:04:11 UTC 2015
Sorry I really don't know what are you guys getting at : I better go back
reading some more about Quickstep!
Valerie
On 25 March 2015 at 11:57, Matt W <MattWa... at gmail.com> wrote:
> And where do you get the potential for the Hartree integral?
>
> On Wednesday, March 25, 2015 at 3:49:38 PM UTC, Valérie wrote:
>>
>> Well unless I misunderstood Quickstep is a DFT module so the coulomb term
>> is just the Hartree integral
>>
>> On 25 March 2015 at 01:32, Matthias Krack <matth... at psi.ch> wrote:
>>
>>> Really, and how is the Coulomb term calculated in Quickstep run?
>>>
>>> Matthias
>>>
>>> On Wednesday, 25 March 2015 01:06:29 UTC+1, Valérie wrote:
>>>>
>>>> Thanks Matthias for looking at it again. I don't think I need a Poisson
>>>> section for a Quickstep calculation tho, I would only solve Poisson
>>>> equation if I were to compute a classical potential energy
>>>>
>>>> Valerie
>>>>
>>>> On 24 March 2015 at 17:58, Matthias Krack <matth... at psi.ch> wrote:
>>>>
>>>>> A further observation: you specify PERIODIC NONE in the &CELL section,
>>>>> but there seems to be no &POISSON section with the same setting.
>>>>>
>>>>> Matthias
>>>>>
>>>>>
>>>>> On Tuesday, 24 March 2015 19:03:45 UTC+1, Valérie wrote:
>>>>>>
>>>>>> Dear Matthias,
>>>>>>
>>>>>> Thanks for the advice, I tried EPS_DEFAULT 1.0E-14 and turn off the
>>>>>> smearing but it didn't help:
>>>>>>
>>>>>> # Grid cutoff vs total energy
>>>>>> # REL_CUTOFF = 100
>>>>>> # Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG
>>>>>> on grid 3 | NG on grid 4
>>>>>> 50.00 -68.6591151507 51528 490 0 0
>>>>>> 100.00 -71.4960225951 49423 2499 96 0
>>>>>> 150.00 -71.3943595587 46649 4879 490 0
>>>>>> 200.00 -71.4042101807 45019 6209 790 0
>>>>>> 250.00 -71.4043240457 42959 7117 1846 96
>>>>>> 300.00 -71.4043467391 41354 8069 2499 96
>>>>>> 350.00 -71.4042672401 38632 10347 2847 192
>>>>>> 400.00 -71.4043262818 37146 10913 3671 288
>>>>>> 450.00 -71.4043453432 35187 11462 4879 490
>>>>>> 500.00 -71.4043447554 34568 11773 5187 490
>>>>>> 550.00 -71.4043353326 33159 11988 6081 790
>>>>>> 600.00 -71.4043429773 32597 12422 6209 790
>>>>>>
>>>>>>
>>>>>>
>>>>>> On Tuesday, March 24, 2015 at 12:51:04 PM UTC-4, Matthias Krack wrote:
>>>>>>>
>>>>>>> Dear Valerie,
>>>>>>>
>>>>>>> you may try a smaller EPS_DEFAULT value like 1.0E-12 or even
>>>>>>> 1.0E-14. You may also switch off the smearing, if your systems shows a
>>>>>>> decent band gap. I would guess a cutoff of about 400 Ry should be
>>>>>>> sufficiently accurate.
>>>>>>>
>>>>>>> Matthias
>>>>>>>
>>>>>>> On 24/03/15 17:40, Valérie wrote:
>>>>>>>
>>>>>>> Hi all,
>>>>>>>
>>>>>>> I would like to run a geometry optimization of a single molecule
>>>>>>> with Quickstep but got stuck at the first step; i.e. get meaningful values
>>>>>>> of cutoff and relative cutoffs.
>>>>>>> I followed this tutorial: http://www.cp2k.org/howto:conv
>>>>>>> erging_cutoff but the total energy does not converge to great
>>>>>>> accuracy with my system:
>>>>>>>
>>>>>>> # Grid cutoff vs total energy
>>>>>>> # REL_CUTOFF = 100
>>>>>>> # Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG
>>>>>>> on grid 3 | NG on grid 4
>>>>>>> 50.00 -68.6591152269 51340 490 0 0
>>>>>>> 100.00 -71.4960226714 49235 2499 96 0
>>>>>>> 150.00 -71.3943596348 46461 4879 490 0
>>>>>>> 200.00 -71.4042102566 44831 6209 790 0
>>>>>>> 250.00 -71.4043241216 42771 7117 1846 96
>>>>>>> 300.00 -71.4043468150 41166 8069 2499 96
>>>>>>> 350.00 -71.4042673160 38450 10341 2847 192
>>>>>>> 400.00 -71.4043263577 36970 10901 3671 288
>>>>>>> 450.00 -71.4043454189 35016 11445 4879 490
>>>>>>> 500.00 -71.4043448309 34404 11749 5187 490
>>>>>>> 550.00 -71.4043354081 33007 11952 6081 790
>>>>>>> 600.00 -71.4043430530 32450 12381 6209 790
>>>>>>>
>>>>>>> I was wondering if there was something I could try to fix this or
>>>>>>> should I carry on with Cutoff = 400?
>>>>>>>
>>>>>>> Many thanks
>>>>>>> Valerie
>>>>>>>
>>>>>>>
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>>>>
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