[Wien] Error in MoS2 doped with Ti

[delamora]

Dear Wien community,
I am trying to dope MoS2 which is
-------------------
SG 194
a,b,c = 3.168, 3.168, 12.322
90, 90, 120
Mo: 1/3, 2/3, 1/4
S: 1/3, 2/3, 0.625
-------------------
I make a 3x3x1 supercell and add a Ti atom at 8/9, 1/9, 0.95
With "sgroup" the SG=156 P3m1 (file attached)
and when I initiate the initiation stops with;
---------------------

 atom 4 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 5 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 6 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 7 has a large sphere , consider setting HDLOs and/or larger LVNS
>   inputfiles prepared (14:01:54)
 inputfiles prepared
 inversion is NOT present
>   inputfiles for lapw1c/2c prepared, no inversion present     (14:01:54)
 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       000014B1973D0431  __libc_start_main     Unknown  Unknown
kgen               00000000004040AA  Unknown               Unknown  Unknown
 \n stop error \n


----------------------------------
and the struct file is cut at:
---------------------------------
          MULT= 3          ISPLIT= 8
     -12: X=0.55555555 Y=0.77777777 Z=0.92500000
     -12: X=0.22222223 Y=0.77777778 Z=0.92500000
S 5        NPT=  781  R0=0.00010000 RMT= 1.78        Z: 16.0
LOCAL ROT MATRIX:    0.0000000-0.5000000 0.8660254
                     0.0000000-0.8660254-0.5000000
                     1.0000000 0.0000000 0.0000000
-------------------
and there is no error file

I appreciate your comments

Pablo
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