[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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080326/cedb2779/attachment-0001.html
-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/x-pkcs7-signature
Size: 4073 bytes
Desc: S/MIME Cryptographic Signature
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080326/cedb2779/smime-0001.bin
More information about the Wien
mailing list