[Wannier] significant digits

Tommaso Francese neutrinofrancese at gmail.com
Wed Sep 17 15:30:52 CEST 2014


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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