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Dear Sergio,<br>
<br>
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.<br>
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.<br>
<br>
Regards<br>
<br>
Xavier <br>
<br>
<br>
Sergio Yanuen Rodriguez a écrit :
<blockquote
cite="mid1454.165.91.181.169.1206555244.squirrel@www.physics.tamu.edu"
type="cite">
<pre wrap="">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)
</pre>
<blockquote type="cite">
<pre wrap=""> lapw0 (17:29:41) Killed
</pre>
</blockquote>
<pre wrap=""><!---->130.304u 2.692s 3:00.92 73.5% 0+0k 0+0io 18pf+0w
error: command /WIEN2k/lapw0 lapw0.def failed
</pre>
<blockquote type="cite">
<pre wrap="">stop error
</pre>
</blockquote>
<pre wrap=""><!---->
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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</pre>
</blockquote>
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