[Wien] A question on the lapw2

[Hu, Wenhao]

Hi, all:

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:

Ni_Diamond
P                           10
             RELA
 13.492650 13.492650 13.492650 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
C 1        NPT=  781  R0=0.00010000 RMT=    1.3600   Z:  6.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 3          ISPLIT=-2
      -2: X=0.00000000 Y=0.50000000 Z=0.00000000
      -2: X=0.00000000 Y=0.00000000 Z=0.50000000
C 2        NPT=  781  R0=0.00010000 RMT=    1.3600   Z:  6.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -3: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 3          ISPLIT=-2
      -3: X=0.50000000 Y=0.00000000 Z=0.50000000
      -3: X=0.00000000 Y=0.50000000 Z=0.50000000
C 3        NPT=  781  R0=0.00010000 RMT=    1.3600   Z:  6.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   4: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 2
Ni4        NPT=  781  R0=0.00005000 RMT=    1.7500   Z: 28.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.25000000 Y=0.25000000 Z=0.00000000
          MULT=12          ISPLIT= 8
      -5: X=0.75000000 Y=0.25000000 Z=0.00000000
      -5: X=0.25000000 Y=0.75000000 Z=0.00000000
      -5: X=0.75000000 Y=0.75000000 Z=0.00000000
      -5: X=0.25000000 Y=0.00000000 Z=0.25000000

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:

 LAPW1 END
 LAPW1 END
LAPW2 - FERMI; weighs written
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
lapw2c             00000001000652A1  _l2main_                  893  l2main_tmp_.F
lapw2c             00000001000652A1  _l2main_                  893  l2main_tmp_.F
lapw2c             00000001000798E3  _MAIN__                   564  lapw2_tmp_.F
lapw2c             000000010000141C  Unknown               Unknown  Unknown
lapw2c             00000001000798E3  _MAIN__                   564  lapw2_tmp_.F
lapw2c             00000001000013D4  Unknown               Unknown  Unknown
lapw2c             000000010000141C  Unknown               Unknown  Unknown
lapw2c             00000001000013D4  Unknown               Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
lapw2c             00000001000652A1  _l2main_                  893  l2main_tmp_.F
lapw2c             00000001000798E3  _MAIN__                   564  lapw2_tmp_.F
lapw2c             000000010000141C  Unknown               Unknown  Unknown
lapw2c             00000001000013D4  Unknown               Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
lapw2c             00000001000652A1  _l2main_                  893  l2main_tmp_.F
forrtl: severe (174): SIGSEGV, segmentation fault occurred
lapw2c             00000001000798E3  _MAIN__                   564  lapw2_tmp_.F
Image              PC                Routine            Line        Source
lapw2c             000000010000141C  Unknown               Unknown  Unknown
lapw2c             00000001000652A1  _l2main_                  893  l2main_tmp_.F
lapw2c             00000001000013D4  Unknown               Unknown  Unknown
lapw2c             00000001000798E3  _MAIN__                   564  lapw2_tmp_.F
lapw2c             000000010000141C  Unknown               Unknown  Unknown
lapw2c             00000001000013D4  Unknown               Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
........................................................

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.

Best,
Wenhao
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