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

[Y.L. Xie]

Dear Cheng,
That is absolutely a bug in the code,for the earlier version can give
right output. PWSCF is a free code, please fix it and mail it to
developers. Thanks.
Xie 
在 2008-05-26一的 13:42 +0800，
=?GB2312?B?IrPM0620uiIgPHljY2hlbmcubmp1QGdtYWlsLmNvbT4=?=写道：
> 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
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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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