[CP2K:1605] Re: the Calculation about periodic system

Laino Teodoro teodor... at gmail.com
Fri Dec 5 06:26:21 UTC 2008

Dear Fujun,

>        Thank you very much for your reply!
you're welcome!

>        I do not very understand that, if the numbers of the forth
> column to the sixth cloumn can be ignored, why all the examples in
First of all: regtests are there to test basic feature of the code!  
They do not
necessarily reflect the structure of any kind of input you may use  
for production.
They have only two scopes: (1) tests some functionalities; (2) be  
fast while testing.

I was not creating personally those regtests but the structure of the  
COORD section
is clear:


so the first 4 columns are mandatory.
MOLNAME is optional (if you don't put it, it is automatically  
ALL THE SHIT YOU WANT (is also optional)

> do not mean to be bulky on this problem, I just feel that there may be
> some reIations between the numbers in &CELL section, and the numbers
you feel?

>      I guess the second three cloumns in &COORD section should have
> some effect on the calculation result.
you guess ?

did you try to remove those numbers to see if the "calculation is  
affected" ?
if not,  please, try and convince yourself!
CP2K has no documentation and you will find many problems like this one.
If you don't have a bit of curiosity and braveness, if you don't test  
personally or from time to time you don't even want to look into the  
code.. I guess you will have a quite hard life. Maybe you should think
about going for a code much more well documented.


> Looking forward to your reply!

>      Thank you very much for your time!
>      Sincerely,
>      Fujun(XXX)
> On 12月4日, 下午5时52分, Teodoro Laino  
> <teodor... at gmail.com> wrote:
>> Dear XXX,
>> First let me say that this CELL section is not supported anymore.
>> Please read the proper thread about CELL.
>> About your question: this input uses scaled coordinates. The first
>> three numbers are the scaled coorinates. The second three I assume  
>> are
>> kind of real coordinates (which are not mandatory.. You can skip
>> them..). In genera in &COORDl: after X,Y,Z you can define the name of
>> the molecule or everything else you like. In this specific case the
>> 4th number is interpreted as a molecule name and the other two  
>> numbers
>> are just ignored. Do the same and please just ignore them!
>> Teo
>> ---------------------------------------------
>> Teodoro Laino
>> Zurich Switzerland
>> Contact info:
>> Tel.:    http://www.jajah.com/Teo
>> E-mail: teo... at laino.eu
>>               teodor... at gmail.com
>> ---------------------------------------------
>> On 4 Dec 2008, at 10:31, lifj <yon... at gmail.com> wrote:
>>> Hi, Every body!
>>>         I am a new user of cp2k. I have to ask a very superficial
>>> question, because, I found  that I can not figure out it by myself,
>>> finally.
>>>         Please look at the cell section of the input file for a
>>> periodic system:
>>> &CELL
>>>            #Mg & P6_3/mmc-D_{6h}^4 #194 & hP2 & A3 & Ashcroft and
>>> Mermin, 77
>>>           UNIT
>>>           A   1.60500000 -2.77994155
>>> 0.00000000
>>>           B   1.60500000  2.77994155
>>> 0.00000000
>>>           C   0.00000000  0.00000000
>>> 5.21000000
>>>         &END
>>> CELL
>>> &COORD
>>>           Mg  0.33333333  0.66666667  0.25000000     1.60500000
>>> 0.92664718  1.30250000
>>>           Mg  0.66666667  0.33333333  0.75000000     1.60500000
>>> -0.92664718  3.90750000
>>>         &END
>>>       Why are there six colums in &COORD section, and what does  
>>> every
>>> column means? Any words for me will be helpful. Looking forward for
>>> your reply!
>>>        Thank you for your time!- 隐藏被引用文字 -
>> - 显示引用的文字 -
> >

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