So generally the usage of input files generated by Material Cloud and BURAI GUI
should be avoided,
because they do not give the correct atom number and Bravais lattice and leed
to longer computation times (not significant in my case, critical for more
complex calculations).
The reason is s
Thank you for the answer ...
To be 100% sure I had tested on diamond the computational time (all parameters
set identical).
1) Material cloud generated file based on ibrav = 0 definition (BURAI generates
the same)
scf time 22.11 sec
2) The same file but diamond was described by space group
Hello Michal,
the pw.x code always uses symmetry to reduce the number of k-points, never
to reduce the number of atoms. Whatever it does, it profusely writes to
output (especially if you set verbosity='high'.
regards
--
Lorenzo Paulatto
On Sat, 5 Dec 2020, 11:13 Husak Michal, wrote:
> Hi
>
>
Hi
I have a question to QE developers.
The Material Cloud as well as BURAI gui generate QE files without
information about the cell centering (Bravais lattic).
As the result QE calculates with 2-4x more atoms than neccesary in
the corresponding primitive non-centered unit cell ...
Does it realy
