Go to the directory, do "mkdir Bad ; cp * Bad ; mv MoS2-Ti-3.struct t ; rm MoS2* ; mv t MoS2-Ti.struct"
Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT TO ACCEPT THE CHANGE SAY "Y" (yes). On Tue, Jul 5, 2022 at 12:53 PM delamora <[email protected]> wrote: > Gavin Abo and Lawrence Marks, > Thanks for your answers, but I still get the same problem > > I make the supercell, add an impurity (Ti) calculate Rmt > then I try two possibilities > a) I run "sgroup" and get the new struct file > b) I run "nn" get the new file and then "sgroup" and get the new file > > in both cases I get a problem; > -------------- > > > inputfiles for lapw1c/2c prepared, no inversion present (12:49:05) > next is kgen > forrtl: severe (24): end-of-file during read, unit 20, file > /home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct > Image PC Routine Line Source > kgen 000000000045C74B Unknown Unknown Unknown > kgen 0000000000425E78 Unknown Unknown Unknown > kgen 00000000004047B5 MAIN__ 195 main.f > kgen 00000000004041B2 Unknown Unknown > Unknownlibc-2.24.so 0000152A64B03431 __libc_start_main Unknown > Unknown > kgen 00000000004040AA Unknown Unknown Unknown > \n stop error \n > > ---------------------- > Here include the struct file of the a) option > > Pablo > _______________________________________________ > 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 > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi
_______________________________________________ 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
