the Calculation about periodic system

lifj yon... at gmail.com
Fri Dec 5 03:32:04 CET 2008


Dear Teo,
       Thank you very much for your reply!
       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
'regtest-sym' file folder have six columns in their &COORD section. I
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
in the first three columns and the second three columns in &COORD
section. I copy the updated example again from the "regtest-sym/
c_24_hcpA3.inp" in cp2k install pakage here:

 &SUBSYS
    &CELL
#Mg & P6_3/mmc-D_{6h}^4 #194 & hP2 & A3 & Ashcroft and Mermin, 77
     A   1.60500000 -2.77994155  0.00000000
     B   1.60500000  2.77994155  0.00000000
     C   0.00000000  0.00000000  5.21000000
    &END CELL
    &COORD
 SCALED
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 COORD
    &PRINT
      &SYMMETRY
       CHECK_SYMMETRY 6/mmm
      &END
    &END
    &TOPOLOGY
      CONNECTIVITY OFF
    &END
  &END SUBSYS

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