[Wannier] Error: Problem opening input file
S. D. Wang
sd.wang000 at gmail.com
Thu Jun 9 12:19:25 CEST 2011
Dear develepers:
I want to calculate bands with wannier90. I fisrt do scf and nscf with
k-point 8 8 1 (my unitcell is 2 dimentioanl). Whtn I do wannier.x -pp, it
has something wrong like: Error: Problem opening input file.
And my input file of win is:
num_bands =24 (nbnd=24 in nscf)
num wann =24
postproc_setup = true
Begin Atoms_Frac
C 1.558242801 0.901012448 0.502137722
C 1.390315247 0.649531755 0.501958324
C 1.390327729 1.149538060 0.488294968
C 2.058256007 1.149679764 0.502127569
C 1.890314600 0.901147094 0.488307394
C 1.558265607 3.400998314 0.488122658
C 2.058247435 3.649671163 0.488135661
C 1.890307939 3.401133896 0.501963275
O 1.474058987 0.274676185 0.434540962
O 1.973950123 0.275893581 0.555711822
O 1.973938996 0.775952708 0.434556123
O 0.473934527 0.774745033 0.555713524
End Atoms_Frac
bands_plot = true
restart = plot
Begin Projections
C:sp2,pz
O:sp3
End Projections
begin kpoint_path
X 0.50000 0.00000 0.0000 G 0.00000 0.00000 0.0000
G 0.00000 0.00000 0.0000 M 0.50000 0.50000 0.0000
M 0.50000 0.50000 0.0000 X 0.50000 0.00000 0.0000
end kpoint_path
Begin Unit_Cell_Cart
bohr
8.299000 0.000000 0.000000
0.000000 9.568747 0.000000
0.000000 0.000000 43.47846
End Unit_Cell_Cart
mp_grid = 8 8 1
begin kpoints
0.00000000 0.00000000 0.00000000
0.00000000 0.12500000 0.00000000
0.00000000 0.25000000 0.00000000
0.00000000 0.37500000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.62500000 0.00000000
0.00000000 0.75000000 0.00000000
0.00000000 0.87500000 0.00000000
0.12500000 0.00000000 0.00000000
0.12500000 0.12500000 0.00000000
0.12500000 0.25000000 0.00000000
0.12500000 0.37500000 0.00000000
0.12500000 0.50000000 0.00000000
0.12500000 0.62500000 0.00000000
0.12500000 0.75000000 0.00000000
0.12500000 0.87500000 0.00000000
0.25000000 0.00000000 0.00000000
0.25000000 0.12500000 0.00000000
0.25000000 0.25000000 0.00000000
0.25000000 0.37500000 0.00000000
0.25000000 0.50000000 0.00000000
0.25000000 0.62500000 0.00000000
0.25000000 0.75000000 0.00000000
0.25000000 0.87500000 0.00000000
0.37500000 0.00000000 0.00000000
0.37500000 0.12500000 0.00000000
0.37500000 0.25000000 0.00000000
0.37500000 0.37500000 0.00000000
0.37500000 0.50000000 0.00000000
0.37500000 0.62500000 0.00000000
0.37500000 0.75000000 0.00000000
0.37500000 0.87500000 0.00000000
0.50000000 0.00000000 0.00000000
0.50000000 0.12500000 0.00000000
0.50000000 0.25000000 0.00000000
0.50000000 0.37500000 0.00000000
0.50000000 0.50000000 0.00000000
0.50000000 0.62500000 0.00000000
0.50000000 0.75000000 0.00000000
0.50000000 0.87500000 0.00000000
0.62500000 0.00000000 0.00000000
0.62500000 0.12500000 0.00000000
0.62500000 0.25000000 0.00000000
0.62500000 0.37500000 0.00000000
0.62500000 0.50000000 0.00000000
0.62500000 0.62500000 0.00000000
0.62500000 0.75000000 0.00000000
0.62500000 0.87500000 0.00000000
0.75000000 0.00000000 0.00000000
0.75000000 0.12500000 0.00000000
0.75000000 0.25000000 0.00000000
0.75000000 0.37500000 0.00000000
0.75000000 0.50000000 0.00000000
0.75000000 0.62500000 0.00000000
0.75000000 0.75000000 0.00000000
0.75000000 0.87500000 0.00000000
0.87500000 0.00000000 0.00000000
0.87500000 0.12500000 0.00000000
0.87500000 0.25000000 0.00000000
0.87500000 0.37500000 0.00000000
0.87500000 0.50000000 0.00000000
0.87500000 0.62500000 0.00000000
0.87500000 0.75000000 0.00000000
0.87500000 0.87500000 0.00000000
End Kpoints
The k-poins are generated by the perl script kmesh.pl in wannier code.
I do not kown where my problem.
I am the new user of wannier90 code[?]
Thanks!
--
S. D. Wang
*
*
*王舒东*
*
*
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