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Dear Sergio,<br>
<br>
These calculations have been done using 2 kpoint in parallel (but only
on 2 nodes). <br>
Here are the specification of the machine we are using in Nantes: <br>
<b>20 nodes AMD-Opteron Dual CPU/Dual Core 2.8Ghz (IBM 3455), 8Gb RAM
DDR2 667MHz, Voltaire
20Gbps Infiniband </b>
Ifort 10.1.11 +<br>
You will find a benchmark realized by my colleague Florent Boucher on
the wien2k web page: <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/benchmark/">http://www.wien2k.at/reg_user/benchmark/</a><br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
<br>
<br>
Sergio Yanuen Rodriguez a écrit :
<blockquote
cite="mid1996.165.91.181.169.1206564977.squirrel@www.physics.tamu.edu"
type="cite">
<pre wrap="">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
</pre>
<blockquote type="cite">
<pre wrap="">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 :
</pre>
<blockquote 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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</blockquote>
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