[Wien] Error in MoS2 doped with Ti

[Laurence Marks]

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 <delamora at unam.mx> 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
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-- 
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
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