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free(): invalid next size (fast) #502

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simonganne01 opened this issue May 14, 2024 · 0 comments
Open

free(): invalid next size (fast) #502

simonganne01 opened this issue May 14, 2024 · 0 comments

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@simonganne01
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simonganne01 commented May 14, 2024

Hello everyone,

I get the following error: "free(): invalid next size (fast)" and I have no idea what it means or how I can solve it.
I am running the library version of wannier90 with python and more specifically with PySCF.
This is my .win file:

"! Basic input generated by the pyWannier90. Date: Tue May 14 13:28:03 2024

num_bands       = 86
num_wann       = 3

Begin Unit_Cell_Cart
 3.5596964  -1.7798482   0.0000000
 0.0000000   3.0827876   0.0000000
 0.0000000   0.0000000   2.4681773
End Unit_Cell_Cart

Begin atoms_cart
F  1.7798482  1.0275958  1.2340886
F  0.0000000  2.0551917  1.2340886
Be  0.0000000  0.0000000  0.0000000
End atoms_cart

!Additional keywords

 # PBE energy window
dis_win_min = -5
dis_win_max = 9

dis_froz_max = 9
dis_froz_min = 5

num_elec_per_state=2

begin projections
random
c=1.77984822, 1.02759585, 1.23408865: px;py;pz
c=0.00000000, 2.05519170, 1.23408865: px;py;pz
end projections

guiding_centres = .TRUE.
write_u_matrices = .TRUE.

bands_plot = true

begin kpoint_path
G  0.0 0.0 0.0  A 0.0 0.0 0.5
A  0.0 0.0 0.5  L 0.0 0.5 0.5
L  0.0 0.5 0.5  M 0.0 0.5 0.0
M  0.0 0.5 0.0  G 0.0 0.0 0.0
G  0.0 0.0 0.0  K -0.333 0.667 0.0
K -0.333 0.667 0.0  H -0.333 0.667 0.5
H -0.333 0.667 0.5  A 0.0 0.0 0.5
end kpoint_path

bands_num_points 10 



mp_grid        = 3 3 3
begin kpoints
0.0000000  0.0000000  0.0000000
0.0000000  0.0000000  0.3333333
0.0000000  0.0000000  0.6666667
0.0000000  0.3333333  0.0000000
0.0000000  0.3333333  0.3333333
0.0000000  0.3333333  0.6666667
0.0000000  0.6666667  0.0000000
0.0000000  0.6666667  0.3333333
0.0000000  0.6666667  0.6666667
0.3333333  -0.0000000  0.0000000
0.3333333  -0.0000000  0.3333333
0.3333333  -0.0000000  0.6666667
0.3333333  0.3333333  0.0000000
0.3333333  0.3333333  0.3333333
0.3333333  0.3333333  0.6666667
0.3333333  0.6666667  0.0000000
0.3333333  0.6666667  0.3333333
0.3333333  0.6666667  0.6666667
0.6666667  -0.0000000  0.0000000
0.6666667  -0.0000000  0.3333333
0.6666667  -0.0000000  0.6666667
0.6666667  0.3333333  0.0000000
0.6666667  0.3333333  0.3333333
0.6666667  0.3333333  0.6666667
0.6666667  0.6666667  0.0000000
0.6666667  0.6666667  0.3333333
0.6666667  0.6666667  0.6666667
End Kpoints
"
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