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Could you give me more details about your calculation ? More
specifically, did you check the MATRIX SIZE in the scf file in the
three calculations. It should increase dramatically when the c
parameter is increased to 25 angstroms. Then one explanation could be
that when the c parameter is a little bit increased (5 angstrom) the
MATRIX SIZE is not too big in comparison to the initial calculation.
However, when you use 25 angstrom the MATRIX SIZE needed to have an
accurate calculation is too big compare to the parameters used in the
Wien2k calculation. In fact, I do not really know if the problem is
here because I need more information about your calculations (Did the
lapw1 and lapw2 (during the scf cycle) works correctly when c parameter
is 25 angstrom ?). However, I can simply say that the increase of the c
parameter will induce an increase of the size of the interstitial
region, and then an increase of the number of plane waves needed to
describe this region (i.e. the matrix size will increase). <br>
Hope that this mail will help you.<br>
<br>
With my best Regards<br>
<br>
Xavier Rocquefelte<br>
<br>
<br>
<br>
a s a écrit :
<blockquote cite="midBAY109-F227343DF429AF9568C892ED4FA0@phx.gbl"
type="cite">Hello ML Folks
<br>
<br>
I am running wien2k_06.4 on a PC (Intel Pentium D) with an Ubuntu 6.06
operating system (Ubuntu is an open source operating system built
around the Linux kernel).
<br>
<br>
I am using a graphite .struct file to calculate the ELNES of graphene,
by increasing the c-axis spacing in the graphite .struct file.
‘initialise calc’ and ‘run_SCF’ work perfectly. However, I have
problems whenever I increase the c-axis spacing beyond a certain
threshold (15 Angstoms):
<br>
<br>
1. Suppose the c-axis spacing is set to 25 Angstroms. When I run the
'DOS' task, in the 'x lapw2 -qtl' step the error message "forrtl:
severe (174): SIGSEGV, segmentation fault occurred" is flagged. The
DOS, and later the ELNES, are then not able to be calculated.
<br>
<br>
2. Suppose I use exactly the same .struct file as for 1. above, but
modify solely the c-axis spacing in the .struct file to 5 Angstroms
(and change NOTHING else). Everything works perfectly. The DOS, and
later the ELNES, are then able to be calculated.
<br>
<br>
What am I doing wrong? Clearly, it cannot be anything to do with the
.struct file, since as detailed in 2. above, for c=5 Angstroms,
everything works perfectly.
<br>
<br>
Any advice greatly appreciated.
<br>
<br>
Kindest regards
<br>
<br>
_________________________________________________________________
<br>
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<br>
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