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Dear Wien community,</div>
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I am trying to dope MoS2 which is <br>
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SG 194</div>
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a,b,c = 3.168, 3.168, 12.322</div>
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90, 90, 120</div>
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Mo: 1/3, 2/3, 1/4</div>
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S: 1/3, 2/3, 0.625</div>
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I make a 3x3x1 supercell and add a Ti atom at 8/9, 1/9, 0.95</div>
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With "sgroup" the SG=156 P3m1 (file attached)<br>
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and when I initiate the initiation stops with;</div>
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<pre> 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
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and the struct file is cut at:</div>
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MULT= 3 ISPLIT= 8
<div> -12: X=0.55555555 Y=0.77777777 Z=0.92500000</div>
<div> -12: X=0.22222223 Y=0.77777778 Z=0.92500000</div>
<div>S 5 NPT= 781 R0=0.00010000 RMT= 1.78 Z: 16.0
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<div>LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254</div>
<div> 0.0000000-0.8660254-0.5000000</div>
<div> 1.0000000 0.0000000 0.0000000</div>
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<div>and there is no error file</div>
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<div>I appreciate your comments</div>
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<div>Pablo<br>
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