[Wien] Error in MoS2 doped with Ti

delamora delamora at unam.mx
Tue Jul 5 19:52:48 CEST 2022


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
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