[Wannier] significant digits

[Giovanni Pizzi]

Use as many as you have, I would say, but in practice the check in 
pw2wannier90.f90 that produces that error checks that the difference 
between the two values is < 1.e-6. You can find this information if you 
open the pw2wannier90.f90 source file, grep for 'Something wrong' and 
read the lines above to see what is checked.

In your case, the difference is ~0.5% (0.165 vs. 0.164), definitely too 
large.

Giovanni


On 09/17/2014 03:30 PM, Tommaso Francese wrote:
> Dear all,
> i’m working on a monoclinic structure, but when i run the <file>.win 
> with pw2wan90.x it complains, as you can see below:
>
>  Something wrong!
> rlatt(i,j) = -0.16527961421793574       at(i,j)= -0.16416004900054443
>
> i know that it is necessary to use the output QE file for the 
> definition of the unit_cell_cart in Wannier90, and switch to Ang or 
> Borh as i prefer, but being the monoclinic structure (space group 
> P21/c ) a little bit complex than the common used in the tutorials, 
> how many significant digits should i have to use in the definition of 
> the third vector?
> I attach the output file for being clear and let you suggest to me how 
> to fix this issue.
>
>
>   bravais-lattice index     =          -12
>   lattice parameter (alat)  =       9.7185  a.u.
>   unit-cell volume          =     946.7127 (a.u.)^3
>   number of atoms/cell      =           12
>   number of atomic types    =            2
>   number of electrons       =        96.00
>   number of Kohn-Sham states=           60
>   kinetic-energy cutoff     =      30.0000  Ry
>   charge density cutoff     =     300.0000  Ry
>   Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0)
>
>   celldm(1)=   9.718484  celldm(2)=   1.011842  celldm(3)= 1.032453
>   celldm(4)=   0.000000  celldm(5)=  -0.159000  celldm(6)= 0.000000
>
>   crystal axes: (cart. coord. in units of alat)
>             a(1) = (   1.000000   0.000000   0.000000 )
>             a(2) = (   0.000000   1.011842   0.000000 )
>             a(3) = (  -0.164160   0.000000   1.019319 )
>
> Best,
> Tommaso Francese
> Università Cà Foscari di Venezia
>
>
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-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

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