Re: [Wien] running calculation
You might also want to search and read about .stop (to safely stop an scf cycle before a time limit or scheduled interruption like a power outage) and -s PROGRAM (to start from a previously good program step if killed by a time limit or unscheduled interruption) in the WIEN2k usersguide. On 7/13/2015 1:19 AM, Peter Blaha wrote: Nothing is lost when a time limit kills your job. Usually you can just resubmit the next job (and put -NI into the run_lapw command). For a higher k-mesh afterwards: save_lapw first_mesh x kgen (with more points) run_lapw ... On 07/13/2015 08:00 AM, lokanath patra wrote: Dear users, A supercell calculation with lower kpoints is running and it's converging very slowly.it http://slowly.it seems to take more time than I have given at the time of submission of the calculation.If the time gets over, it's not going to save any result.Is there any way to use the result of that calculation for higher kpoints during running?? Thanks in advance. -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ 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
Re: [Wien] running calculation
Thank you for your suggestions. On Mon, Jul 13, 2015 at 2:12 PM, Gavin Abo gs...@crimson.ua.edu wrote: You might also want to search and read about .stop (to safely stop an scf cycle before a time limit or scheduled interruption like a power outage) and -s PROGRAM (to start from a previously good program step if killed by a time limit or unscheduled interruption) in the WIEN2k usersguide. On 7/13/2015 1:19 AM, Peter Blaha wrote: Nothing is lost when a time limit kills your job. Usually you can just resubmit the next job (and put -NI into the run_lapw command). For a higher k-mesh afterwards: save_lapw first_mesh x kgen (with more points) run_lapw ... On 07/13/2015 08:00 AM, lokanath patra wrote: Dear users, A supercell calculation with lower kpoints is running and it's converging very slowly.it http://slowly.it seems to take more time than I have given at the time of submission of the calculation.If the time gets over, it's not going to save any result.Is there any way to use the result of that calculation for higher kpoints during running?? Thanks in advance. -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ 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 -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ 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
Re: [Wien] running calculation
Nothing is lost when a time limit kills your job. Usually you can just resubmit the next job (and put -NI into the run_lapw command). For a higher k-mesh afterwards: save_lapw first_mesh x kgen (with more points) run_lapw ... On 07/13/2015 08:00 AM, lokanath patra wrote: Dear users, A supercell calculation with lower kpoints is running and it's converging very slowly.it http://slowly.it seems to take more time than I have given at the time of submission of the calculation.If the time gets over, it's not going to save any result.Is there any way to use the result of that calculation for higher kpoints during running?? Thanks in advance. -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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
