[Wien] 3R crystal structure WS2 SCF problem

[Luigi Maduro - TNW]

 Dear WIEN2k users,

I am running WIEN2k version 19.1 with the 2017 version 4 intel fortran compiler. I am trying to run an SCF calculation of 3R WS2 unit cell.
The .struct file was created with the crystallographic information found in the american mineralogist crystal structure database:

Spacegroup 160
a = b = 3.158 Angstrom, c = 18.49 Angstrom, alpha = beta = 90, gamma = 120
W = 0 0 0
S =  0 0 0.2497
S = 0 0 0.4917

I used hex2rhomb to write down the atomic coordinates into rhombohedral coordinates, as is needed by WIEN2k, giving the atomic coordinates:

W = 0 0 0
S =  0.2497 0.2497 0.2497
S = 0.4190 0.4190 0.4190

However, when I try to run a regular SCF cycle the calculation crashes at the first SCF cycle when it reaches the lapw1 script.
The following error is found in lapw1.error:

Cholesky INFO =      274
'SECLR4' - POTRF (Scalapack/LAPACK) failed

In the past I noticed that when there are atoms at the borders of the unit cell the SCF calculation crashes, so I thought that maybe that this can be fixed by shifting the atoms a bit in the unit cell. The new atomic coordinates are, after using hex2rhomb:

W = 0.15 0.15 0.15
S =  0.3997 0.3997 0.3997
S = 0.5690 0.5690 0.5690

However, this gives the same error as before.
Any suggestions on how to go forward is highly appreciated.


Kind regards,
Luigi Maduro


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