Giovanni Cantele wrote: >> &inputPP >> outdir='/workspace/junky/WFC_2/tmp', >> plot_num=11 >> filplot = 'WFC_2.2.pot' >> prefix='WFC_2' >> / >> &plot >> iflag=3, >> output_format=3, >> nx=10, >> ny=10, >> nz =5, >> / >> >> My problem is that this is taking a really long time to run; much, >> much longer than the corresponding singlepoint SCF calculation ran >> using the same number of processors. At this point, the pp.x has >> been running for 43 hours. I can't believe that this is normal. >> Here are the last couple of lines from the pp.x output file: > > > I'm not very sure about that, but it could be that if you specify the > nx, ny, nz variables, the pp.x makes an interpolation using the > original FFT grid. This can be very slow, as also (if I well remember) > specified in Doc/INPUT_PP*. Try to specify x0, e1, e2, e3 or else > nothing, and maybe the original FFT grid (or a subset of it) will be > used instead, this should make your calculation much faster. I think that nx=10, ny=10, and nz =5 are alright, even you can increase them higher for a finer mesh. The problem could relate to that the plane wave grid is too large, with ecutwfc = 300 as shown in scf input files. It, for sure, make not only your scf run very long, but also make the grid of V very large, and pp.x almost stops at reading data from file. So, you should reduce the ecutwfc value. good luck Linh
> > Giovanni > > -- > > Giovanni Cantele, PhD > CNR-SPIN and Dipartimento di Scienze Fisiche > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > Phone: +39 081 676910 - Fax: +39 081 676346 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > <http://people.na.infn.it/%7Ecantele> > http://www.nanomat.unina.it > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ----------------------------------------------------- Nguyen Ngoc Linh, PhD Student c/o: SISSA & CNR-INFM Democritos, via Beirut 2-4, 34014 Trieste (Italy) email: nnlinh at sissa.it phone: +39 04 03787 319 skype: ngoclinh84phys ----------------------------------------------------- "The physics is theoretical but the fun is real"
