Dear wien2k experts, I am doing optimization of monoclinic structure. I am getting error.
Firsrt attempt: I did reduction of RMT of 9% in initialization and give 1% change of mono clinic optimization. I got error in 11 th structure. Second attempt: I did 1% reduction of RMT and 0.5% change in a in monoclinic optimization. I got error in 11 th structure. third attempt: I did 5% reduction of RMT in initialization and give 1% change in monoclinic optimization. I got error in 11 th structure. Every time I am getting same error which is given below: final_cal.vnsup -> ./final_cal_mon__10.0_default.vnsup final_cal.vnsdn -> ./final_cal_mon__10.0_default.vnsdn final_cal.r2v -> ./final_cal_mon__10.0_default.r2v final_cal.r2vdn -> ./final_cal_mon__10.0_default.r2vdn broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*, scf, struct and input files saved under ./final_cal_mon__10.0_default running dstart in single mode DSTART ENDS 5.8u 0.0s 0:05.86 99.6% 0+0k 0+31328io 0pf+0w 0.5u 0.0s 0:00.60 98.3% 0+0k 0+16872io 0pf+0w clmextrapol_lapw has generated a new final_cal.clmsum hup: Command not found. LAPW0 END SECLR4 - Error > stop error ERROR status in final_cal_mon__11.0 Regards wasim On Wed, Apr 8, 2015 at 12:15 AM, wasim raja Mondal <wasimr.mon...@gmail.com> wrote: > Dear Gavin, > As you suggested I tried with two possibilities. > > > Previously I did reduction of RMT 9% in intialization and give 1% change > of a in the mono clinic optimization. I got error 11 th structure. > > second attempt: I did 1% reduction of RMT and 0.5% change in a in > monoclinic optimization . I got error in 11 th structure. > > third attempt: I did 5% reduction of RMT in intialization and give 1% > change in a in monoclinic optimization. I got error in 11 th structure. > > If you have any suggestion, help me. > > Regards > wasim > > > > On Tue, Apr 7, 2015 at 9:18 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > >> The SECLR4 error can be due to a problem with the struct file [ >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01225.html >> ]. In your case, it seems to be for the struct file of the 11th >> structure. Since you are changing the structure for the optimization, the >> change to the structure may be too much. If the problem is due to bad RMT >> values, you may have to adjust the RMT values of the initial structure so >> that you have good RMT values for all structure changes. If the problem is >> because the structure has been distorted too much, you could start over >> with the initial structure and see if a smaller structure change like 0.1% >> or 0.5% will work instead of 1%. >> >> >> On 4/7/2015 2:05 AM, wasim raja Mondal wrote: >> >> Dear wien2k user, >> I am doing monoclinic optimization option 7. >> I have chosen uption 7, structure 15 and change as 1%. It has run upto 10 >> structure then it stopped with the following error message: >> >> final_cal.vnsdn -> ./final_cal_mon__10.0_default.vnsdn >> final_cal.r2v -> ./final_cal_mon__10.0_default.r2v >> final_cal.r2vdn -> ./final_cal_mon__10.0_default.r2vdn >> >> broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*, >> scf, struct and input files saved under ./final_cal_mon__10.0_default >> >> running dstart in single mode >> DSTART ENDS >> 5.8u 0.0s 0:05.85 99.6% 0+0k 0+31328io 0pf+0w >> 0.5u 0.0s 0:00.58 100.0% 0+0k 0+16824io 0pf+0w >> clmextrapol_lapw has generated a new final_cal.clmsum >> hup: Command not found. >> LAPW0 END >> SECLR4 - Error >> >> > stop error >> ERROR status in final_cal_mon__11.0 >> >> >> >> >> Regards >> wasim >> >> >> _______________________________________________ >> Wien mailing >> listw...@zeus.theochem.tuwien.ac.athttp://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 >> >> >> >
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