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 Unknown libc-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
MoS2-Ti-3sgroup.struct
Description: MoS2-Ti-3sgroup.struct
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