On Thu, 2013-05-23 at 21:47 +0000, vijaya subramanian wrote: > I would like to know what the parallelization info given in the > pwscf output file means.
"sticks" = columns of G-vectors along crystal axis 3 (usually z) "dense" = G-vectors in the "dense" grid, such that G^2 < ecutrho "smooth" = G-vectors in the "smooth" grid, such that G^2 < 4*ecut "PW" = G-vectors in the plane-wave basis set, such that (k+G)^2<ecut First 3 columns: number of sticks, last 3 columns: number of G-vectors For a good parallelization, Min and Max are very similar and equal to Sum (last row) divided by the number of processors (Npw) used in plane-wave parallelization. Also, the third FFT dimension (nr3s smooth grid, nr3 dense grid) should be a multiple of Npw. > 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 > Are both Plane Wave and k-point parallelization set by -npool? they are set by npool and by the totalnumber of precessor Nproc: Npw=Nproc/npool > What were the values of npool used in the "scalability for medium > sized systems" section? 1 for Gamma-point calculations, 4 for PSIWAT > where can I find Nw and Ng in the output file see above > and how is the number of Kohn Sham states to be calculated determined > for an scf calc? for an insulator, as the number of valence bands; for a metal, 20% more P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222