[Pw_forum] disagreement of *.in and *.out file in VCSexample

[程迎春]

Dear Y. L. Xie,
        I know celldm(2)=b/a,celldm(3)=c/a. My question is why  celldm(5)
and celldm(6) are equal to 0.495175 in the input file, but  equal to 0 in
the out file.


2008/5/26, Y.L. Xie <xylnew at gmail.com>:
>
> 在 2008-05-26一的 11:04 +0800，
> =?GB2312?B?IrPM0620uiIgPHljY2hlbmcubmp1QGdtYWlsLmNvbT4=?=写道：
> > Dear pwscf users:
> Dear Y. C. Cheng,
> >      I checked VCSexample in V4.0, and found a disagreement in the
>                     ^^^^^^
> Please ALWAYS check manual  before ask question in this forum.
>
> >  *.in and *.out. For example:
> > In the As.vcs00.in file,the system is defined as follows:
> > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> > +   ibrav = 0 ,
> > +   A = 3.70971016 ,
> > +   B = 3.70971016 ,
> > +   C = 3.70971016 ,
> > +   cosAB = 0.49517470 ,
> > +   cosAC = 0.49517470 ,
> > +   cosBC = 0.49517470 ,
> > +
> > +   CELL_PARAMETERS cubic
> > +    0.58012956  0.00000000  0.81452422
> > +   -0.29006459  0.50240689  0.81452422
> > +   -0.29006459 -0.50240689  0.81452422
> > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> > In the beginning of As.vcs00.out file,the system is changed.
> > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> > +     bravais-lattice index     =            0
> > +     lattice parameter (a_0)   =       7.0103  a.u.
> > +     unit-cell volume          =     245.3705 (a.u.)^3
> > +
> > +     celldm(1)=   7.010336  celldm(2)=   1.000000  celldm(3)=
> > 1.000000
>
> celldm(2)=b/a,celldm(3)=c/a
> Best
>
> Xie Y.L.
>
> > +     celldm(4)=   0.495175  celldm(5)=   0.000000  celldm(6)=
> > 0.000000
> > +
> > +     crystal axes: (cart. coord. in units of a_0)
> > +               a(1) = (  0.580130  0.000000  0.814524 )
> > +               a(2) = ( -0.290065  0.502407  0.814524 )
> > +               a(3) = ( -0.290065 -0.502407  0.814524 )
> > +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> > a=3.70971016A -> celldm(1)=7.010336a.u. and celldm(2)=celldm(3)=1
> > celldm(4)=cos(bc)=0.495175
> > but why celldm(5),celldm(6)are equal to 0?
> >
> > --
> > Y. C. Cheng
> > Department of Phyics
> > Nanjing University
> > Nanjing 210093
> > P. R. China
> > Tel: 86-25-83592907
> > Email: yccheng.nju at gmail.com
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
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>



-- 
Y. C. Cheng
Department of Phyics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com
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