If I remember correctly, "read_xml_file" does not read the wavefunctions.
Paolo On Mon, Jun 27, 2016 at 3:48 PM, Giovanni Cantele <[email protected]> wrote: > Dear all, > > I’ve a simple question concerning the calculation of density of states with > ngauss=0 using dos.x. > The point is that this DOS calculation does not require the knowledge of the > wave functions, because just a weighted sum on eigenvalues is computed: > dosg (ns) = 0.0d0 > DO ik = nk0, nk0 + nk-1 > DO n = 1, nbnd > dosg (ns) = dosg (ns) + wk (ik) * w0gauss ( (E-et (n, ik) ) & > / Degauss, ngauss) > ENDDO > ENDDO > > However, if using a fine k-point grid on a large system, it might happen that > to speed up the calculation the use of pools is required, in the nscf > calculation of pw.x, > with wf_collect = .true. (to avoid incompatibility with dos.x). This can mean > a very large occupation of disk space on the master node, for storing wave > functions > that are not actually required. > > The question is: to prevent the code from writing the eigenvalues and not > wave functions and make dos.x working even in the absence of wave functions, > I can set > disk_io = ‘none’ in the pw.x input. But then, is there a simple way (e.g. > commenting selected lines in the code) to prevent the dos.x call to > read_xml_file from > reading wave functions from files? > > Of course I know that I can just let pw.x print the eigenvalues and calculate > DOS by myself, but I wonder if there is a simple workaround to let pw.x/dos.x > do the calculation without explicit need of wave functions. > > Thanks. > > Giovanni > > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: [email protected] > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
