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<div class="moz-cite-prefix">You have Li1+ and Co3+ placed at the
same atomic positions X=0.00000000 Y=0.00000000 Z=0.00000000 and
0.83333334 Y=0.66666667 Z=0.16666667.<br>
<br>
On 10/4/2012 8:44 AM, Joshua Davis wrote:<br>
</div>
<blockquote
cite="mid:CAJL4RgxWF_-sRFSmjDrbki5=bvs2TpYNb7XZbbv8h8RrtWNAOw@mail.gmail.com"
type="cite">Dear all wien2k users<br>
<br>
I have two problems I have questions on. The first is about the
Structgen program. For me it has seems to mess up with layered
type of compounds.<br>
When looking at compounds like LiCoO2 it seems to put the atoms
too close together. When I input the positions I do not leave any
values out so it should have enough Sig Figs to calculate the
proper positions.<br>
<br>
The LiCoO2.struct file is:<br>
<br>
blebleble
<div> <br>
R LATTICE,NONEQUIV.ATOMS: 5166_R-3m <br>
MODE OF CALC=RELA unit=bohr<br>
5.336587 5.336587 26.244517 90.000000 90.000000120.000000<br>
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 8<br>
Li1+ NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 3.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -2: X=0.83333334 Y=0.66666667 Z=0.16666667<br>
MULT=12 ISPLIT= 8<br>
ATOM -2:X= 0.16666666 Y=0.33333333 Z=0.83333333<br>
ATOM -2:X= 0.66666667 Y=0.16666667 Z=0.83333334<br>
ATOM -2:X= 0.33333333 Y=0.83333333 Z=0.16666666<br>
ATOM -2:X= 0.83333334 Y=0.16666667 Z=0.66666667<br>
ATOM -2:X= 0.16666666 Y=0.83333333 Z=0.33333333<br>
ATOM -2:X= 0.16666667 Y=0.83333334 Z=0.66666667<br>
ATOM -2:X= 0.83333333 Y=0.16666666 Z=0.33333333<br>
ATOM -2:X= 0.16666667 Y=0.66666667 Z=0.83333334<br>
ATOM -2:X= 0.83333333 Y=0.33333333 Z=0.16666666<br>
ATOM -2:X= 0.66666667 Y=0.83333334 Z=0.16666667<br>
ATOM -2:X= 0.33333333 Y=0.16666666 Z=0.83333333<br>
Li1+ NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 3.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 8<br>
Co3+ NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 27.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -4: X=0.83333334 Y=0.66666667 Z=0.16666667<br>
MULT=12 ISPLIT= 8<br>
ATOM -4:X= 0.16666666 Y=0.33333333 Z=0.83333333<br>
ATOM -4:X= 0.66666667 Y=0.16666667 Z=0.83333334<br>
ATOM -4:X= 0.33333333 Y=0.83333333 Z=0.16666666<br>
ATOM -4:X= 0.83333334 Y=0.16666667 Z=0.66666667<br>
ATOM -4:X= 0.16666666 Y=0.83333333 Z=0.33333333<br>
ATOM -4:X= 0.16666667 Y=0.83333334 Z=0.66666667<br>
ATOM -4:X= 0.83333333 Y=0.16666666 Z=0.33333333<br>
ATOM -4:X= 0.16666667 Y=0.66666667 Z=0.83333334<br>
ATOM -4:X= 0.83333333 Y=0.33333333 Z=0.16666666<br>
ATOM -4:X= 0.66666667 Y=0.83333334 Z=0.16666667<br>
ATOM -4:X= 0.33333333 Y=0.16666666 Z=0.83333333<br>
Co3+ NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 27.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -5: X=0.74863333 Y=0.49726667 Z=0.25136667<br>
MULT=12 ISPLIT= 8<br>
ATOM -5:X= 0.25136667 Y=0.50273333 Z=0.74863333<br>
ATOM -5:X= 0.49726667 Y=0.25136667 Z=0.74863333<br>
ATOM -5:X= 0.50273333 Y=0.74863333 Z=0.25136667<br>
ATOM -5:X= 0.74863333 Y=0.25136667 Z=0.49726667<br>
ATOM -5:X= 0.25136667 Y=0.74863333 Z=0.50273333<br>
ATOM -5:X= 0.25136667 Y=0.74863333 Z=0.49726667<br>
ATOM -5:X= 0.74863333 Y=0.25136667 Z=0.50273333<br>
ATOM -5:X= 0.25136667 Y=0.49726667 Z=0.74863333<br>
ATOM -5:X= 0.74863333 Y=0.50273333 Z=0.25136667<br>
ATOM -5:X= 0.49726667 Y=0.74863333 Z=0.25136667<br>
ATOM -5:X= 0.50273333 Y=0.25136667 Z=0.74863333<br>
O 2- NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 8.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
0 NUMBER OF SYMMETRY OPERATIONS<br>
<br>
If you look at it in xcrysden, there are lithium atoms, and
oxygen atoms on top of each other (like mentioned before). I
have tried to replace the the present executetables with the
precompiled executables one can download because I thought it
may have compiled them wrong. I have no problems with any other
type of structures; layered structures are the only ones that
seem to mess up.<br>
I have tower with 4 six-core Xeon processors, 48gb running
Ubuntu 12.04. Wien2K 11.1 was compiled with gfortran 4.6.3 with
the GotoBLAS library. What can I do?<br>
<br>
The second question I have is, Do I need an MPI and ScaLAPACK
libraries to fully utilize my hardware for calculations? Or do
I not need them because all of my hardware is on the same
machine? I am a bit confused by the information in the user
guide. <br>
<br>
Help with both of the questions would be much appreciated.<br>
<br>
Josh Davis</div>
<br>
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</blockquote>
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