[Wien] BerryPI

[Oleg Rubel]

Hi Ali,

the field 'k4:4:2' is probably ignored, and the code takes a default 
mesh 10x10x10. I suspect it is the missing dash '-'. The execution 
should be 'berrypi -k 4:4:2 ...'

I hope it will help
Oleg

-- 
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rubelo at mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On 2020-05-07 3:42 p.m., Ali Baghi zadeh wrote:
> Dear Users of Wien2K
> 
> I am trying to use BerryPI to calculate the polarization of the LuScFeO3 
> structure, considering spin polarization (AFM) and LDA+U, the lattice is 
> hexagonal  (P31m) with 14 atoms per unit cell (I already got convergence 
> in energy and charge in scf).
> 
> My problem is the number of K-points when I do execute the following 
> command: berrypi k4:4:2 –o –s –p (or 5:5:3). It always switch the number 
> of k points to 10x10x10, and calculation takes many hours. I am using 
> Wine2K_19.1, on AMD Ryzen 32 cores station. What mistake am I doing in 
> executing the command and how can I force the K-points to be reduced to 
> a less number?
> 
> Best regards
> 
> Ali Baghi zadeh
> 
> Postdoc researcher
> 
> ScopeM, ETH, Zurich
> 
> 
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