Hello, Why do you set rkmax to such a small value (3)? My little experience tells me that the larger rkmax the better the accuracy of the calculation. The default value of 7 is most of the time a good choice…
Pascal Le 9 juin 2015 à 14:25, Farshad Nejadsattari <fneja...@uottawa.ca> a écrit : > 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 -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr Afin de respecter l'environnement, merci de n'imprimer cet email que si nécessaire.
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