[Pw_forum] uncertainty about the *.dynG file :what is "cubic" mean ? and what is the difference between *.dyn and *. matdyn file ?
xu yuehua
njuxuyuehua at gmail.com
Fri May 25 14:51:04 CEST 2007
Dear Ding and Degiron
i think about my problem again ,i think my lattice not belongs cubic
neither triangular lattice .it is unuall lattice .a=b, the angle of a and b
is 30 degree.a,b plumb c.it is supercell. thank your hints. i have to
redesign it .
2007/5/25, degironc <degironc at sissa.it>:
>
> the word "cubic" is a reminder for the code that the symmetry group of
> the crystal in a subset of the cubic one (the other option would be
> "hexagonal"). this does not means that the system is actually cubic but
> just that the symmetry operations that it satisfies should be searched
> among those of the cubic group.
> .. is "cubic" the right symmetry system for your crystal ? the
> fundamental lattice vectors you get look like belonging to some
> triangular lattice...
> stefa
>
> xu yuehua wrote:
> > hi all :
> > In the *.dynG file ,there is "cubic" ,i don know what is meaning
> > ,because my cell is not the type as you can see my scf file
> >
> > -------------------------------------dynG.FILE
> > ------------------------------
> >
> > Dynamical matrix file
> >
> > 2 15 0 38.1852405 0.0000000 0.0000000 0.0000000 0.0000000
> > 0.0000000
> > cubic
> > 0.866025710 0.499999470 0.000000000
> > 0.000000000 0.999998940 0.000000000
> > 0.000000000 0.000000000 0.143563323
> >
> >
> ------------------------------------------------------------------------scf
> > file -----------------------------------
> > this is the scf output :
> >
> > bravais-lattice index = 0
> > lattice parameter (a_0) = 38.1852 a.u.
> > unit-cell volume = 6922.4594 (a.u.)^3
> > number of atoms/cell = 15
> > number of atomic types = 2
> > kinetic-energy cutoff = 29.9874 Ry
> > charge density cutoff = 200.0000 Ry
> > convergence threshold = 1.0E-09
> > beta = 0.2000
> > number of iterations used = 8 plain mixing
> > Exchange-correlation = SLA PW PBE PBE (1434)
> > celldm(1)= 38.185240 celldm(2)= 0.000000 celldm(3)= 0.000000
> > celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
> >
> > crystal axes: (cart. coord. in units of a_0)
> > a(1) = ( 0.866026 0.499999 0.000000 )
> > a(2) = ( 0.000000 0.999999 0.000000 )
> > a(3) = ( 0.000000 0.000000 0.143563 )
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> > --
> > Xu Yuehua
> > physics Department of Nanjing university
> > China
>
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--
Xu Yuehua
physics Department of Nanjing university
China
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