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
MoS2-Ti-3.struct
Description: MoS2-Ti-3.struct
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