[Wien] Ba8Ge32A11 EFG

Sergio Yanuen Rodriguez srodriguez at physics.tamu.edu
Wed Mar 26 19:14:04 CET 2008


Dear Wien2k users:

I am trying to obtain the EFG for the system Ba8Ge32Al11 with 3 vacancies,
I already did this calculation for Ba8Ge31Al12 with 3 vacancies, the
symmetry group is the same in both cases, but the problem I am facing is
in the scf cycle, it crashes in the first lapw0, but I do not know which
is the problem, I looked in case.dayfile it just says:

Calculating Ba8Ge32Al11V3 in home/venkat/Ba8Ge32Al11V3
on heusler.physics.tamu.edu with PID 14393

    start       (Tue Mar 25 17:29:41 CDT 2008) with lapw0 (40/20 to go)

    cycle 1     (Tue Mar 25 17:29:41 CDT 2008)  (40/20 to go)

>   lapw0       (17:29:41) Killed
130.304u 2.692s 3:00.92 73.5%   0+0k 0+0io 18pf+0w
error: command   /WIEN2k/lapw0 lapw0.def   failed

> stop error

I will include the case.struct file.

Ba8Ge32Al11V3
R   LATTICE,NONEQUIV.ATOMS: 21 146 R3
MODE OF CALC=RELA unit=ang
 28.965646 28.965646 35.475527 90.000000 90.000000120.000000
ATOM  -1: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 4
Ba1        NPT=  781  R0=0.00010000 RMT=   2.50000   Z: 56.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Ba2        NPT=  781  R0=0.00010000 RMT=   2.50000   Z: 56.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.50000000 Y=0.75000000 Z=0.00000000
          MULT= 3          ISPLIT= 8
      -3: X=0.00000000 Y=0.50000000 Z=0.75000000
      -3: X=0.75000000 Y=0.00000000 Z=0.50000000
Ba3        NPT=  781  R0=0.00010000 RMT=   2.50000   Z: 56.0
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=0.25000000 Z=0.00000000
          MULT= 3          ISPLIT= 8
      -4: X=0.00000000 Y=0.50000000 Z=0.25000000
      -4: X=0.25000000 Y=0.00000000 Z=0.50000000
Ba4        NPT=  781  R0=0.00010000 RMT=   2.50000   Z: 56.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.00000000 Y=0.75000000 Z=0.50000000
          MULT= 3          ISPLIT= 8
      -5: X=0.50000000 Y=0.00000000 Z=0.75000000
      -5: X=0.75000000 Y=0.50000000 Z=0.00000000
Al1        NPT=  781  R0=0.00010000 RMT=   2.26      Z: 13.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.81610000 Y=0.81610000 Z=0.81610000
          MULT= 1          ISPLIT= 4
Ge1       NPT=  781  R0=0.00010000 RMT=    2.26     Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.18390000 Y=0.81610000 Z=0.18390000
          MULT= 3          ISPLIT= 8
      -7: X=0.18390000 Y=0.18390000 Z=0.81610000
      -7: X=0.81610000 Y=0.18390000 Z=0.18390000
Ge2       NPT=  781  R0=0.00010000 RMT=    2.26     Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.18390000 Y=0.81610000 Z=0.81610000
          MULT= 3          ISPLIT= 8
      -8: X=0.81610000 Y=0.18390000 Z=0.81610000
      -8: X=0.81610000 Y=0.81610000 Z=0.18390000
Ge3       NPT=  781  R0=0.00010000 RMT=    2.26     Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -9: X=0.18390000 Y=0.18390000 Z=0.18390000
          MULT= 1          ISPLIT= 4
Ge4       NPT=  781  R0=0.00010000 RMT=    2.26     Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -10: X=0.68390000 Y=0.68390000 Z=0.68390000
          MULT= 1          ISPLIT= 4
Al2       NPT=  781  R0=0.00010000 RMT=    2.26     Z: 13.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -11: X=0.31610000 Y=0.31610000 Z=0.31610000
          MULT= 1          ISPLIT= 4
Al3       NPT=  781  R0=0.00010000 RMT=    2.26     Z: 13.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -12: X=0.31610000 Y=0.68390000 Z=0.31610000
          MULT= 3          ISPLIT= 8
     -12: X=0.31610000 Y=0.31610000 Z=0.68390000
     -12: X=0.68390000 Y=0.31610000 Z=0.31610000
Al4       NPT=  781  R0=0.00010000 RMT=    2.26     Z: 13.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -13: X=0.31610000 Y=0.68390000 Z=0.68390000
          MULT= 3          ISPLIT= 8
     -13: X=0.68390000 Y=0.31610000 Z=0.68390000
     -13: X=0.68390000 Y=0.68390000 Z=0.31610000
Al5       NPT=  781  R0=0.00010000 RMT=    2.26     Z: 13.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -14: X=0.62040000 Y=0.50000000 Z=0.80630000
          MULT= 3          ISPLIT= 8
     -14: X=0.80630000 Y=0.62040000 Z=0.50000000
     -14: X=0.50000000 Y=0.80630000 Z=0.62040000
Ge5        NPT=  781  R0=0.00010000 RMT=   2.26      Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -15: X=0.87960000 Y=0.30630000 Z=0.00000000
          MULT= 3          ISPLIT= 8
     -15: X=0.00000000 Y=0.87960000 Z=0.30630000
     -15: X=0.30630000 Y=0.00000000 Z=0.87960000
Ge6        NPT=  781  R0=0.00010000 RMT=   2.26      Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -16: X=0.62040000 Y=0.50000000 Z=0.19370000
          MULT= 3          ISPLIT= 8
     -16: X=0.19370000 Y=0.62040000 Z=0.50000000
     -16: X=0.50000000 Y=0.19370000 Z=0.62040000
Ge7        NPT=  781  R0=0.00010000 RMT=   2.26      Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -17: X=0.69370000 Y=0.00000000 Z=0.87960000
          MULT= 3          ISPLIT= 8
     -17: X=0.87960000 Y=0.69370000 Z=0.00000000
     -17: X=0.00000000 Y=0.87960000 Z=0.69370000
Ge8        NPT=  781  R0=0.00010000 RMT=   2.26      Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -18: X=0.80630000 Y=0.37960000 Z=0.50000000
          MULT= 3          ISPLIT= 8
     -18: X=0.50000000 Y=0.80630000 Z=0.37960000
     -18: X=0.37960000 Y=0.50000000 Z=0.80630000
Ge9        NPT=  781  R0=0.00010000 RMT=   2.26      Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -19: X=0.69370000 Y=0.00000000 Z=0.12040000
          MULT= 3          ISPLIT= 8
     -19: X=0.12040000 Y=0.69370000 Z=0.00000000
     -19: X=0.00000000 Y=0.12040000 Z=0.69370000
Ge10       NPT=  781  R0=0.00010000 RMT=   2.26      Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -20: X=0.37960000 Y=0.50000000 Z=0.19370000
          MULT= 3          ISPLIT= 8
     -20: X=0.19370000 Y=0.37960000 Z=0.50000000
     -20: X=0.50000000 Y=0.19370000 Z=0.37960000
Ge11       NPT=  781  R0=0.00010000 RMT=   2.26      Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -21: X=0.12040000 Y=0.30630000 Z=0.00000000
          MULT= 3          ISPLIT= 8
     -21: X=0.00000000 Y=0.12040000 Z=0.30630000
     -21: X=0.30630000 Y=0.00000000 Z=0.12040000
Ge12       NPT=  781  R0=0.00010000 RMT=   2.26      Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   3      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       2
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       3

Thanks for your help.

Regards

Sergio Y. Rodriguez
Physics Department
Texas A&M University




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