[xcrysden] Fermi surface for a skinny hexagonal unit cell from wien2k

[Gavin Abo]

In your email below, I see for you k-mesh z = 2 in:

N == 34, 34, 2

There is an XCrySDen discussion at [1] suggesting 3 or more k-points:

[1] https://lists.quantum-espresso.org/pipermail/users/2014-July/030088.html

Kind Regards,

Gavin
XCrySDen user

On 7/15/2022 11:03 AM, Kateryna Foyevtsova wrote:
> Dear community,
>
> is there a known issue with procuding a Fermi surface from wien2k 
> output for a skinny hexagonal unit cell? For me, xcrysden crashes with 
> a message (see bottom):
>
> BEGIN_BLOCK_BANDGRID_3D was read
> NBANDS = 411
> FS:----------------
> FS: N == 34, 34, 2
> FS: frmin == -0.667, -0.667, -0.500
> FS: frmax ==  0.667,  0.667,  0.500
> FS: min[0] = -22.667   ;  max[0] = 22.667
> FS: min[1] = -22.667   ;  max[1] = 22.667
> FS: min[2] = -1.000   ;  max[2] =  1.000
> FS: Imin == -34, -34, -2
> FS: Imax == 34, 34, 2
> FS: frImin == -1.000000, -1.000000, -1.000000
> FS: frImax == 1.000000, 1.000000, 1.000000
> FS: mols(i,j,k) == 69 69 5
> FS: mols->lowcoor == -0.446935 -0.258038 -0.017963
> FS: interp_n[] == 1, 1, 1
> gradient_SurfNmlNew used,             normals address=108668416
> Number of IN triangles:  5120
> Number of IN vertices:   5900
> *** Error in `/usr/lib/xcrysden/xcrys': free(): invalid next size 
> (normal): 0x000000000659e410 ***
>
> I attach the struct and klist files for your information.
>
> Thanks!
> Kateryna
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