[CP2K:1809] Re: Total charge of the system

[Ondrej Marsalek]

Dear Teo,

it works fine after the fix, thank you. I am glad I could help, at
least this way.

Best,
Ondrej


On Thu, Feb 26, 2009 at 13:04, Teodoro Laino <teodor... at gmail.com> wrote:
>
> Last time I fixed only the periodic part and forgot the non-periodic part..
> I did it now.
> The fix is in the CVS.
>
> I would like to stress the importance of an input file that runs fast..
> compact.. and easy to handle (like yours!)
> Ondrej, yours was perfect and I could trace the problem in ONLY 2 minutes!!
> Thanks for keeping into account my time and for reporting the problem.
>
> Maybe one day the world will be really a bit smarter :)
> Cheers
> Teo
>
> Ondrej Marsalek wrote:
>> Incredible, when I started writing the message I thought of this
>> typical problem and that I should avoid it.
>>
>> I apologize.
>>
>> Ondrej
>>
>>
>> On Thu, Feb 26, 2009 at 12:41, Teo <teodor... at gmail.com> wrote:
>>
>>> There's nothing attached or uploaded in the file section.
>>> Teo
>>>
>>> On Feb 26, 11:55 am, Ondrej Marsalek <ondrej.... at gmail.com>
>>> wrote:
>>>
>>>> Dear Teo,
>>>>
>>>> unfortunately, it seems that the problem persists. I attach a small
>>>> "artificial" input that still has the problem after your update. I
>>>> also attach the output on my machine.
>>>>
>>>> Thanks for your help,
>>>> Ondrej
>>>>
>>>>
>>>>
>>>> On Wed, Feb 25, 2009 at 00:42, Laino Teodoro <teodor... at gmail.com> wrote:
>>>>
>>>>
>>>>> Dear Ondrej,
>>>>>
>>>>> thanks for reporting this problem. Indeed there was a small bug in
>>>>> the evaluation of the charge in the
>>>>> MOMENTS module. It's fixed now in the CVS.
>>>>> ROKS should work with MOMENTS.
>>>>>
>>>>> Cheers
>>>>> Teo
>>>>>
>>>>> On 25 Feb 2009, at 00:27, Axel wrote:
>>>>>
>>>>>> On Feb 24, 5:38 pm, Ondrej Marsalek <ondrej.... at gmail.com> wrote:
>>>>>>
>>>>>>> Dear all,
>>>>>>>
>>>>>>> let me say first, that I know the drill and will send a proper
>>>>>>> bugreport
>>>>>>> and/or request for help, if needed. This is more of a quick sanity
>>>>>>> check.
>>>>>>>
>>>>>> it looks like the MOMENTS calculation/output does not support ROKS at
>>>>>> all.
>>>>>>
>>>>>> the part of the output that matters for your total charge is this part
>>>>>> (cut'n'pasted from a closed shell +1 charged system).
>>>>>>
>>>>>>   Total electronic density (r-space):        -23.9999999997
>>>>>> 0.0000000003
>>>>>>   Total core charge density (r-space):        25.0000000000
>>>>>> 0.0000000000
>>>>>>   Total charge density (r-space):
>>>>>> 1.0000000003
>>>>>>   Total charge density (g-space):
>>>>>> 1.0000000003
>>>>>>
>>>>>> i don't know how many people actually do use ROKS in cp2k, but it is
>>>>>> very
>>>>>> likely a very small number compared to the total number of users.
>>>>>>
>>>>>> as a consequence, you probably have to be quite paranoid (as your
>>>>>> question
>>>>>> already indicates) with almost everything that depends on or process
>>>>>> the
>>>>>> wavefunction. it is probably a good idea to have a minimal test system
>>>>>> input
>>>>>> at hand, so that potential problems can be tracked down and
>>>>>> corresponding
>>>>>> regression tests added to the distribution.
>>>>>>
>>>>>> with a package as large and as complex as cp2k, it is next to
>>>>>> impossible to
>>>>>> have tests for everything up front (or you would not get any
>>>>>> programming done).
>>>>>>
>>>>>> cheers,
>>>>>>    axel.
>>>>>>
>>>>>>> In a ROKS calculation of a system with an overall charge of -1, I get
>>>>>>> the following output, requested by the section:
>>>>>>>
>>>>>>> CP2K_INPUT / FORCE_EVAL / DFT / PRINT / MOMENTS
>>>>>>>
>>>>>>>  ELECTRIC MOMENTS
>>>>>>>   Reference Point [Bohr]            18.98836680
>>>>>>> 18.80082624     18.91122759
>>>>>>>   Charges
>>>>>>>     Electronic=     -128.0000      Core=     256.0000
>>>>>>> Total=      128.0000
>>>>>>>   Dipoles are based on the traditional operator.
>>>>>>>   Dipole moment [Debye]
>>>>>>>     X=      1.8180    Y=      2.7291    Z=     -1.0386
>>>>>>> Total=       3.43971
>>>>>>>   Quadrupole moment [Debye*Angstrom]
>>>>>>>                 XX=   -297.7171         XY=     11.7868
>>>>>>> XZ=      3.6787
>>>>>>>                 YY=   -266.3743         YZ=    -22.9058
>>>>>>> ZZ=   -263.2844
>>>>>>>
>>>>>>> Is that just me or is there really half of my electrons missing?
>>>>>>> If so,
>>>>>>> I'll create a proper (small and fast) input that reproduces this.
>>>>>>>
>>>>>>> Regards,
>>>>>>> Ondrej
>>>>>>>
>>
>> >
>>
>
>
> >
>