[Wien] BerryPI

[Ali Baghi zadeh]

Thank you very much Oleg, it worked as berrypi "-k 4:4:2" -o -p.
Best regards
Ali

-----Original Message-----
From: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
Oleg Rubel
Sent: Thursday, 7 May 2020 22:15
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] BerryPI

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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