[Pw_forum] parallelization
vijaya subramanian
vijaya65 at hotmail.com
Thu May 23 23:47:29 CEST 2013
Hi
I have carried out scf calculations of gold slabs of different unit cell sizes and I am
trying to improve parallelization.
I would like to know what the parallelization info given in the
pwscf output file means.
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 261 34 9 80945 3842 535
Max 262 35 10 80960 3903 550
Sum 65895 8697 2339 20399419 976925 136381
bravais-lattice index = 0
lattice parameter (alat) = 16.1227 a.u.
unit-cell volume = 44004.7470 (a.u.)^3
number of atoms/cell = 54
number of atomic types = 1
number of electrons = 594.00
number of Kohn-Sham states= 356
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 910.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0)
EXX-fraction = 0.00
Also a couple of questions related to the parallelization tutorial on the q-espresso website:
Are both Plane Wave and k-point parallelization set by -npool? What were the values of npool
etc used in the "scalability for medium sized systems" section?
A couple of basic questions-where can I find Nw and Ng in the output file and how is the
number of Kohn Sham states to be calculated determined for an scf calc?
Thanks
Vijaya
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