[Pw_forum] disagreement of *.in and *.out file in VCSexample
程迎春
yccheng.nju at gmail.com
Mon May 26 07:42:32 CEST 2008
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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