He is right to use 3 when there are small RMTs such as ~0.5 for H. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Jun 9, 2015 09:24, "Pascal Boulet" <pascal.bou...@univ-amu.fr> wrote:
> > 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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