[Wien] Ba8Ge32Al11 EFG

Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr
Thu Mar 27 10:04:12 CET 2008


Dear Sergio,

These calculations have been done using 2 kpoint in parallel (but only 
on 2 nodes).
Here are the specification of the machine we are using in Nantes:
*20 nodes AMD-Opteron Dual CPU/Dual Core 2.8Ghz (IBM 3455), 8Gb RAM DDR2 
667MHz, Voltaire 20Gbps Infiniband * Ifort 10.1.11 +
You will find a benchmark realized by my colleague Florent Boucher on 
the wien2k web page: http://www.wien2k.at/reg_user/benchmark/

Regards

Xavier




Sergio Yanuen Rodriguez a écrit :
> 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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>>> Wien at zeus.theochem.tuwien.ac.at
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>>>
>>>       
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>
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