[Wien] Ba8Ge32A11 EFG

Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr
Wed Mar 26 20:58:59 CET 2008


Dear Sergio,

I just checked your structure file and after modifying the Z values of 
some atoms, It was possible to initialize the calculation without any 
problem.
The calculation is now running and 5 cycles have been already achieved 
with RKMAX = 5. It seems that you only have a problem in the format of 
your struct file. Particularly, after interpretation of the struct file 
by w2web atoms 6 to 9 have Z = 2 instead of 32, atoms 10 to 13 have Z = 
3 instead of 13.

Regards

Xavier


Sergio Yanuen Rodriguez a écrit :
> 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
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>   

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