[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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