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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hi, all:
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<div>I met a problem in the calculation of Ni doped diamond supercell. Explicitly, what I'm trying to calculate is a 2x2x2 diamond supercell doped with a Nickel atom in the center of the supercell. Part of the structure files is pasted as follows:</div>
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<div>Ni_Diamond</div>
<div>P 10</div>
<div> RELA</div>
<div> 13.492650 13.492650 13.492650 90.000000 90.000000 90.000000</div>
<div>ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000</div>
<div> MULT= 1 ISPLIT= 2</div>
<div>C 1 NPT= 781 R0=0.00010000 RMT= 1.3600 Z: 6.0</div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div>
<div>ATOM -2: X=0.50000000 Y=0.00000000 Z=0.00000000</div>
<div> MULT= 3 ISPLIT=-2</div>
<div> -2: X=0.00000000 Y=0.50000000 Z=0.00000000</div>
<div> -2: X=0.00000000 Y=0.00000000 Z=0.50000000</div>
<div>C 2 NPT= 781 R0=0.00010000 RMT= 1.3600 Z: 6.0</div>
<div>LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000</div>
<div> 1.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div>
<div>ATOM -3: X=0.50000000 Y=0.50000000 Z=0.00000000</div>
<div> MULT= 3 ISPLIT=-2</div>
<div> -3: X=0.50000000 Y=0.00000000 Z=0.50000000</div>
<div> -3: X=0.00000000 Y=0.50000000 Z=0.50000000</div>
<div>C 3 NPT= 781 R0=0.00010000 RMT= 1.3600 Z: 6.0</div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div>
<div>ATOM 4: X=0.50000000 Y=0.50000000 Z=0.50000000</div>
<div> MULT= 1 ISPLIT= 2</div>
<div>Ni4 NPT= 781 R0=0.00005000 RMT= 1.7500 Z: 28.0</div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div>
<div>ATOM -5: X=0.25000000 Y=0.25000000 Z=0.00000000</div>
<div> MULT=12 ISPLIT= 8</div>
<div> -5: X=0.75000000 Y=0.25000000 Z=0.00000000</div>
<div> -5: X=0.25000000 Y=0.75000000 Z=0.00000000</div>
<div> -5: X=0.75000000 Y=0.75000000 Z=0.00000000</div>
<div> -5: X=0.25000000 Y=0.00000000 Z=0.25000000</div>
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<div>I used the parallel calculation mode and the whole program just crashed in the lapw2 step. In the output file, I have the following messages:</div>
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<div> LAPW1 END</div>
<div> LAPW1 END</div>
<div>LAPW2 - FERMI; weighs written</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div>
<div>Image PC Routine Line Source</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div>
<div>Image PC Routine Line Source</div>
<div>lapw2c 00000001000652A1 _l2main_ 893 l2main_tmp_.F</div>
<div>lapw2c 00000001000652A1 _l2main_ 893 l2main_tmp_.F</div>
<div>lapw2c 00000001000798E3 _MAIN__ 564 lapw2_tmp_.F</div>
<div>lapw2c 000000010000141C Unknown Unknown Unknown</div>
<div>lapw2c 00000001000798E3 _MAIN__ 564 lapw2_tmp_.F</div>
<div>lapw2c 00000001000013D4 Unknown Unknown Unknown</div>
<div>lapw2c 000000010000141C Unknown Unknown Unknown</div>
<div>lapw2c 00000001000013D4 Unknown Unknown Unknown</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div>
<div>Image PC Routine Line Source</div>
<div>lapw2c 00000001000652A1 _l2main_ 893 l2main_tmp_.F</div>
<div>lapw2c 00000001000798E3 _MAIN__ 564 lapw2_tmp_.F</div>
<div>lapw2c 000000010000141C Unknown Unknown Unknown</div>
<div>lapw2c 00000001000013D4 Unknown Unknown Unknown</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div>
<div>Image PC Routine Line Source</div>
<div>lapw2c 00000001000652A1 _l2main_ 893 l2main_tmp_.F</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div>
<div>lapw2c 00000001000798E3 _MAIN__ 564 lapw2_tmp_.F</div>
<div>Image PC Routine Line Source</div>
<div>lapw2c 000000010000141C Unknown Unknown Unknown</div>
<div>lapw2c 00000001000652A1 _l2main_ 893 l2main_tmp_.F</div>
<div>lapw2c 00000001000013D4 Unknown Unknown Unknown</div>
<div>lapw2c 00000001000798E3 _MAIN__ 564 lapw2_tmp_.F</div>
<div>lapw2c 000000010000141C Unknown Unknown Unknown</div>
<div>lapw2c 00000001000013D4 Unknown Unknown Unknown</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div>
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<div>........................................................</div>
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<div>I checked the mailist and tried many possible solutions like decreasing the value of RMT*KMax. But they just doesn't work. I can paste the other configuration files if necessary. I really appreciate any suggestions or comments. Thank you in advance.</div>
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<div>Best,</div>
<div>Wenhao</div>
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