[Wien] Ba8Ge32Al11 EFG

Sergio Yanuen Rodriguez srodriguez at physics.tamu.edu
Wed Mar 26 21:56:17 CET 2008


Dear Xavier

Thank you very much for your help, I modified the case.structure file and
it seems to work.

I just have one more question did you run this calculation in parallel or
which type of machine do you have because it seems to be really fast?

Regards

Sergio Y. Rodriguez
Physics Department
Texas A&M University

> 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
>>
>>
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>>
>
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