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

[Y.L. Xie]

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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