I will be more careful with my phone in the future. Thanks and Regards, Suvadip.
On Mon, Jun 8, 2015 at 5:16 PM, Suvadip Das <[email protected]> wrote: > 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, [email protected] < > [email protected]> wrote: > >> Titt >> >> Sent from my HTC One™ S on T-Mobile. America’s First Nationwide 4G >> Netwwwwork.u56 >> >> >> >> ----- Reply message ----- >> From: "Peter Blaha" <[email protected]> >> To: "A Mailing list for WIEN2k users" <[email protected]> >> 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 >> > [email protected] >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html >> > >> >> -- >> ----------------------------------------- >> Peter Blaha >> Inst. Materials Chemistry, TU Vienna >> Getreidemarkt 9, A-1060 Vienna, Austria >> Tel: +43-1-5880115671 >> Fax: +43-1-5880115698 >> email: [email protected] >> ----------------------------------------- >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html >> > > > > -- > “The only thing necessary for the triumph of evil is for good men to do > nothing.”-Edmund Burke > -- “The only thing necessary for the triumph of evil is for good men to do nothing.”-Edmund Burke
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