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

[Kateryna Foyevtsova]

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

-- 
Kateryna Foyevtsova, PhD

Research Associate
Stewart Blusson Quantum Matter Institute
The University of British Columbia | Vancouver
261C - 2355 East Mall | Vancouver BC | V6T 1Z4 Canada
Phone +1 (604) 822-8545
foyevtsova at phas.ubc.ca

www.sbqmi.ubc.ca
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