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

[Kateryna Foyevtsova]

Thank you, Gavin, having 3 points along the c axis did help indeed!

Best regards,
Kateryna

On 2022-07-16 06:25, Gavin Abo wrote:
> [CAUTION: Non-UBC Email]
> 
> 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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-- 
Kateryna Foyevtsova, PhD

Research Associate
Stewart Blusson Quantum Matter Institute
The University of British Columbia | Vancouver
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Phone +1 (604) 822-8545
foyevtsova at phas.ubc.ca

www.sbqmi.ubc.ca