[CP2K:1801] Re: non-orthorhomic variable cell optimization
Teodoro Laino
teodor... at gmail.com
Wed Feb 25 18:21:22 UTC 2009
Dear Rad,
There is no bug coming from my previous patch. The CELL_OPT is working
properly and what you see is
something system dependent.
Teo
Rad wrote:
> Dear Teo,
>
> Thank you for your response and the fix has partially worked in the
> sense
> that it prints the correct lattice parameters in the 0th step as the
> input.
> However, it looks like the fix has broken other parts of the code. One
> of
> the systems I tried had volume going from 400 A3 to 1000 A3 during the
> second step
> Of the optimization and then the calculation stalled. The same
> calculation
> used to run smoothly before the fix except for the problem I reported
> earlier. I am attaching here with the input I tested along with the
> associated POTENTIAL and BASIS_SET files. You can run the input using
> an
> executable before the fix as well as after the fix and compare the
> behavior.
> Please take a look at this issue or someone from the team to resolve
> this at
> your convenience. I really appreciate the prompt response we get from
> the
> cp2k team and please feel free to ask if you need more information
> about the
> input.
>
> I have uploaded three files with the prefix "RAD_TEST" and please let
> me know if you trouble accessing them.
>
> Thanks
> Rad
>
>
> On Feb 17, 3:07 pm, Teodoro Laino <teodor... at gmail.com> wrote:
>
>> Hi Rad,
>> actually, there was a bug when handling triclinic cells (in the
>> optimization module).
>> The bug fix is in the CVS.
>> Thanks,
>> Teo
>>
>>
>>
>> Rad wrote:
>>
>>> Dear Monica,
>>>
>>> Thank you for your response and I really appreciate it. I would like
>>> to clarify further about my earlier posting as it relates to the
>>> behavior of the variable cell optimization module.
>>>
>>> We are getting reasonable results using the variable cell optimization
>>> module when it comes to non-monoclinic cells. But We have observed
>>> consistently in the case of triclinic cells is a change in the lattice
>>> vectors from the given input even before taking an optimization step.
>>> It is as if the module is starting with a different initial
>>> configuration.
>>>
>>> Our intention is to understand the process the module follows so that
>>> we can be comfortable with the final output it produces. For example,
>>> in one of our studies we gave the following input:
>>>
>>> In this case we are providing the experimental lattice configuration
>>> as the input.
>>>
>>> CELL| Vector a [ANGSTROM]: 9.814 0.000 0.000 |
>>> a| = 9.814
>>> CELL| Vector b [ANGSTROM]: 0.424 9.038 0.000 |b|
>>> = 9.048
>>> CELL| Vector c [ANGSTROM]: 1.575 0.001 20.279 |c|
>>> = 20.340
>>> CELL| Angle (b,c)
>>> [degree]: 89.790
>>> CELL| Angle (a,c)
>>> [degree]: 85.559
>>> CELL| Angle (a,b)
>>> [degree]: 87.314
>>>
>>> Then after the initial set up the module prints the following
>>> configuration at the 0th step: (This 0th step is before any prior
>>> calculation has happened)
>>> ANGSTROM**3]: 1795.645
>>> CELL| Vector a [ANGSTROM]: 9.807 0.000 0.000 |a|
>>> = 9.807
>>> CELL| Vector b [ANGSTROM]: 0.424 9.031 0.000 |b|
>>> = 9.041
>>> CELL| Vector c [ANGSTROM]: 1.575 -0.001 20.276 |c|
>>> = 20.337
>>> CELL| Angle (b,c)
>>> [degree]: 89.795
>>> CELL| Angle (a,c)
>>> [degree]: 85.559
>>> CELL| Angle (a,b)
>>> [degree]: 87.312
>>>
>>> This strange switch in the initial geometry is happening only in the
>>> case of triclinic cells. In addition, the final output volume is off
>>> by more than 10% in some cases. This is what prompted us to go over
>>> the output in detail and come up with a pattern.
>>> It would help us understand and be comfortable with the results if we
>>> know what is happening at the 0th step and what prompts the change in
>>> the configuration only for monoclinic cells.
>>>
>>> If the developers can take a look at the pattern and provide us with
>>> any suggestions we would appreciate it.
>>>
>>> Thanks
>>> Rad
>>>
>>> On Feb 13, 9:33 am, monica <monic... at phys.chem.ethz.ch> wrote:
>>>
>>>> Dear Rad,
>>>>
>>>> I was running recently several triclinic cell optimization jobs
>>>> (although the angles are very close to 90), with variable hydrostatic
>>>> pressure (0-20 GPa), and it seemed to work: when comparing the volume
>>>> with similar orthorhombic cell, optimized manually (energy volume
>>>> curve). See output below for example. In my case, when the cell was
>>>> already close to the minimum, only minor changes occurred.
>>>>
>>>> Monica
>>>>
>>>> output for example
>>>> CELL| Volume
>>>> [ANGSTROM**3]: 1798.737
>>>> CELL| Vector a [ANGSTROM]: 9.814 0.000 0.000 |a|
>>>> = 9.814
>>>> CELL| Vector b [ANGSTROM]: 0.424 9.038 0.000 |b|
>>>> = 9.048
>>>> CELL| Vector c [ANGSTROM]: 1.575 0.001 20.279 |c|
>>>> = 20.340
>>>> CELL| Angle (b,c)
>>>> [degree]: 89.790
>>>> CELL| Angle (a,c)
>>>> [degree]: 85.559
>>>> CELL| Angle (a,b)
>>>> [degree]: 87.314
>>>> CELL| Grid size for subcell
>>>> generation 2.000
>>>> CELL| Volume
>>>> [ANGSTROM**3]: 1795.645
>>>> CELL| Vector a [ANGSTROM]: 9.807 0.000 0.000 |a|
>>>> = 9.807
>>>> CELL| Vector b [ANGSTROM]: 0.424 9.031 0.000 |b|
>>>> = 9.041
>>>> CELL| Vector c [ANGSTROM]: 1.575 -0.001 20.276 |c|
>>>> = 20.337
>>>> CELL| Angle (b,c)
>>>> [degree]: 89.795
>>>> CELL| Angle (a,c)
>>>> [degree]: 85.559
>>>> CELL| Angle (a,b)
>>>> [degree]: 87.312
>>>> CELL| Grid size for subcell
>>>> generation 2.000
>>>> CELL| Volume
>>>> [ANGSTROM**3]: 1785.878
>>>> CELL| Vector a [ANGSTROM]: 9.783 0.000 0.000 |a|
>>>> = 9.783
>>>> CELL| Vector b [ANGSTROM]: 0.424 9.008 0.000 |b|
>>>> = 9.018
>>>> CELL| Vector c [ANGSTROM]: 1.574 -0.006 20.266 |c|
>>>> = 20.327
>>>> CELL| Angle (b,c)
>>>> [degree]: 89.810
>>>> CELL| Angle (a,c)
>>>> [degree]: 85.560
>>>> CELL| Angle (a,b)
>>>> [degree]: 87.307
>>>>
>>>> On Feb 11, 10:47 pm, Rad <rad.... at arl.army.mil> wrote:
>>>>
>>>>> Hello everybody,
>>>>>
>>>>> We seem to be having an issue with non-orthorhombic cell optimization
>>>>> when the lattice has all the three angles other than 90 degrees. Here
>>>>> is what appears to be happening: After the initial set up, the module
>>>>> Changes the lattice vectors by keeping the lengths the same but the
>>>>> angles are slightly different. This happens only when all the angles
>>>>> are not 90-degrees. The regtest for non-orthorhombic includes only one
>>>>> angle 120 and the rest are 90s. So the scenario I described might be
>>>>> missed out. This issue we have observed in several executables we have
>>>>> built over the last several months and on multiple architectures.
>>>>>
>>>>> ==================================================================================
>>>>> Here is the output just after the set up which is the same as the
>>>>> input:
>>>>> CELL| Volume
>>>>> [ANGSTROM**3]: 442.524
>>>>> CELL| Vector a [ANGSTROM]: 9.010 0.000 0.000 |a|
>>>>> = 9.010
>>>>> CELL| Vector b [ANGSTROM]: -4.510 7.821 0.000 |b|
>>>>> = 9.028
>>>>> CELL| Vector c [ANGSTROM]: -0.216 -2.630 6.280 |c|
>>>>> = 6.812
>>>>> CELL| Angle (b,c)
>>>>> [degree]: 108.580
>>>>> CELL| Angle (a,c)
>>>>> [degree]: 91.820
>>>>> CELL| Angle (a,b)
>>>>> [degree]: 119.970
>>>>>
>>>>> Here is when it got changed just before the first step of the
>>>>> optimization:
>>>>>
>>>>> CELL| Volume
>>>>> [ANGSTROM**3]: 449.960
>>>>> CELL| Vector a [ANGSTROM]: 9.010 0.000 0.000 |a|
>>>>> = 9.010
>>>>> CELL| Vector b [ANGSTROM]: -4.510 7.821 0.000 |b|
>>>>> = 9.028
>>>>> CELL| Vector c [ANGSTROM]: -0.216 -2.363 6.386 |c|
>>>>> = 6.812
>>>>> CELL| Angle (b,c)
>>>>> [degree]: 106.534
>>>>> CELL| Angle (a,c)
>>>>> [degree]: 91.820
>>>>> CELL| Angle (a,b)
>>>>> [degree]: 119.970
>>>>> CELL| Grid size for subcell
>>>>> generation 2.000
>>>>>
>>>>> -------- Informations at step = 0 ------------
>>>>> Optimization Method = SD
>>>>> Total Energy = -386.4717739715
>>>>> Internal Pressure [bar] = 18296.7247113471
>>>>> ---------------------------------------------------
>>>>>
>>>>> --------------------------
>>>>> OPTIMIZATION STEP: 1
>>>>> =================================================================================
>>>>> Could someone please take a look at this issue and let me know what
>>>>> might be the issue.
>>>>>
>>>>> Thanks
>>>>> Rad- Hide quoted text -
>>>>>
>>>> - Show quoted text -- Hide quoted text -
>>>>
>> - Show quoted text -
>>
> >
>
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