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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