Dear Bala Thank you for guidance. before I was running ./*eos.job ./*rhomb.job and ./*tetra.job. Now I should run simply "runsp_lapw". What is the complete command? Does it mean, that I need to run only once or what about rhomb and tetra jobs?
>From wien2k site I am reading a document (a package for calculating elastic tensors of cubic) and found the command runsp_lapw -ec 0.0001 -in1new 2. Is it the complete command. I am sorry for being so specific due to inexperience. True regards On Tue, Jan 13, 2015 at 1:00 AM, Peter Blaha <[email protected]> wrote: > You have to edit the scripts eos.job ... (last line in your > instructions) and select runsp_lapw instead of run_lapw > > On 01/12/2015 05:09 PM, Muhammad Sajjad wrote: > >> Dear L. Dobysheva and S. Cottenier >> >> The said error is is still persisting. I am following the steps sent by >> one of my friends and attached herewith. I run an SCF first and then >> followed these steps. Also I have select spin but same error is >> appearing. Truly speaking it is my lack of knowledge in calculating >> elastic constant so not getting the right way. >> Looking for more suggestions >> True Regards >> >> On Mon, Jan 12, 2015 at 6:14 AM, Lyudmila Dobysheva <[email protected] >> <mailto:[email protected]>> wrote: >> >> On 12.01.2015 15:00, Muhammad Sajjad wrote: >> >> Right . when I select the spin i found error in the start >> (eos___0.0 >> DSTART ENDS >> 1.264u 0.008s 0:01.27 99.2%0+0k 0+200io 0pf+0w >> LAPW0 END >> LAPW1 - Error >> > stop error >> ERROR status in eos___0.0 >> >> >> I think that program is mixing spin-polarized and non-spin-polarized >> cases here. Start from a fresh directory. And if something is wrong >> check case.error files >> >> >> Best wishes >> Lyudmila Dobysheva >> ------------------------------__---------------------------- >> --__------ >> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. >> 426001 Izhevsk, ul.Kirova 132 >> RUSSIA >> ------------------------------__---------------------------- >> --__------ >> Tel.:7(3412) 218988(office), 722529(Fax) >> E-mail: [email protected] <mailto:[email protected]>, [email protected] >> <mailto:[email protected]> (office) >> [email protected] <mailto:[email protected]> (home) >> Skype: lyuka17 (home), lyuka18 (office) >> http://fti.udm.ru/content/__view/25/103/lang,english/ >> <http://fti.udm.ru/content/view/25/103/lang,english/> >> ------------------------------__---------------------------- >> --__------ >> _________________________________________________ >> Wien mailing list >> [email protected].__at >> <mailto:[email protected]> >> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]._ >> _at/index.html >> <http://www.mail-archive.com/[email protected]. >> at/index.html> >> >> >> >> >> _______________________________________________ >> 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 >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: [email protected] WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > > _______________________________________________ > 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 >
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