[Wien] A question on the lapw2

[Gavin Abo]

Are you using Wien2k 12.1?  This error might be caused by the 'maxindex' 
bug in an older Wien2k version:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017854.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017853.html

On 4/9/2013 1:14 PM, Hu, Wenhao wrote:
> 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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