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