Hi Everyone, Kindly ignore my previous message. I am sorry it was a phone malfunction, I was not aware of. Thanks and Regards, Suvadip.
On Mon, Jun 8, 2015 at 4:48 PM, deep.phy...@gmail.com <deep.phy...@gmail.com > wrote: > Titt > > Sent from my HTC One™ S on T-Mobile. America’s First Nationwide 4G > Netwwwwork.u56 > > > > ----- Reply message ----- > From: "Peter Blaha" <pbl...@theochem.tuwien.ac.at> > To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> > Subject: [Wien] Unusually long cpu time in lapw1 > Date: Mon, Jun 8, 2015 2:14 PM > > > 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 > -- “The only thing necessary for the triumph of evil is for good men to do nothing.”-Edmund Burke
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