Yes, agreed!!! Then how to increase the k-points for optic program through job script? Because in job file we can mention only "x kgen" but then what about the number that we need to define?
Sincerely Bhamu ------------------------------------------------ Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403 206 India Mob. No. +91-9975238952 On Sun, Apr 24, 2016 at 1:21 AM, Laurence Marks <[email protected]> wrote: > ? > > init_lapw will recreate the initial density, so you would have to converge > again! > > On Sat, Apr 23, 2016 at 2:12 PM, Dr. K. C. Bhamu <[email protected]> > wrote: > >> I think I got my answer my self. >> I should run init_lapw and then increase the k-points and then re-run >> init_lapw if one has to reduce the k-points. >> >> >> regards >> Bhamu >> >> >> On Sat, Apr 23, 2016 at 1:13 PM, Dr. K. C. Bhamu <[email protected]> >> wrote: >> >>> Dear Wien2k experts >>> >>> I want to increase k points for optic program. >>> None program run on terminal. So,I run each program via script. >>> Everything is fine. >>> Now I want to increase number of k-points for optical properties so >>> please suggest me how to run "x kgen" through script (SGE) so that I can >>> increas the k-points. >>> I ran simply "x kgen" through sciprt but is not working: >>> >>> >>> forrtl: severe (24): end-of-file during read, unit -4, file >>> /proc/32169/fd/0 >>> Image PC Routine Line >>> Source >>> kgen 00000000004200F9 Unknown Unknown >>> Unknown >>> kgen 0000000000403D72 MAIN__ 228 >>> main.f >>> kgen 0000000000403316 Unknown Unknown >>> Unknown >>> libc.so.6 000000365BA1ECDD Unknown Unknown >>> Unknown >>> kgen >>> >>> Please suggest me how to increase k-points through script. >>> >>> Sincerely >>> Bhamu >>> >> >> > > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu ; Corrosion in 4D: > MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > > _______________________________________________ > 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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