[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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