Thank you professor Blaha for your guidance, I think the problem was with the number of k-points that I used, I reduced the number and now the SCF cycles are being completed with less cpu time consumed.
with regards, Farshad Nejadsattari On Mon, Jun 8, 2015 at 2:14 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Clearly, 1000 k-points (at least in a first scf cycle) are much too much. > > In any case, do: > > top does it show a running lapw1 ? Is it using (near 100%) cpu > time. ? > Is there enough memory on this computer ? > > and check case.output1(up ?) > > It lists every k-point (matrix size and cpu-time. So even from a partial > output1 file you > should see how long one k-point takes and can estimate how long all should > last. > > > > > Am 08.06.2015 um 18:40 schrieb Farshad Nejadsattari: > >> Dear Professor Blaha and wien2k community, >> >> I am working on a structure composed of Fe, Se, O, H and Li atoms, >> the initialization steps for the SCF calculations proceeded without any >> problem, though after almost >> a week of running the calculations nonstop, the first iteration of the >> SCF cycle has not yet been completed, it is still at the lapw1 stage. >> I have worked on other compounds of rather higher complexity and >> never have faced this type of problem, I would truly appreciate your >> assistance in resolving this issue. >> >> I have attached my case.struct file below and in the initialization >> procedure I have used a separation energy of -6 Ry, 1000 k- points and an >> rkmax of 3 because of the >> existence of hydrogen (I have also tried rkmax 5). >> >> with regards, >> >> Farshad Nejadsattari >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > ----------------------------------------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pbl...@theochem.tuwien.ac.at > ----------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html