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dear Wien2k Users,<br>
<br>
I have performed calculation on a structure in 2005, with <br>
RmtKmax = 8, <br>
Gmax = 14, and <br>
28 calculated kpoints. <br>
The corresponding matrix size was <b>7990</b>.<br>
<br>
I want to perform the same computation with the new version of Wien2k,
using the sames conditions<br>
RmtKmax = 8, <br>
Gmax = 14, and <br>
28 calculated kpoints. <br>
The corresponding matrix size is now equal to <b>15000</b> (maximum value
allowed by NMATMAX) and the RmtKmax is reduced to 5.25 . <br>
<br>
How is it possible the matrix size change so much? Is there a parameter I
forgot to check? Or is it a bug linked to the space group?<br>
<br>
I encounter this problem on 2 different parallel computers (Nantes and Le
Mans) but only for this structure (space group n°13 : P2/n). In both
cases, I start from the .struct file and perform the whole initialisation
before starting SCF cycles.<br>
<br>
Thanks for your help,<br>
<br>
Monique<br>
<br>
***********************************************************************<br>
Monique Body<br>
Laboratoire de Physique de l'Etat Condensé 33.2.43.83.31.40<br>
Université du Maine - Avenue Olivier Messiaen<br>
72085 Le Mans - FRANCE<br>
monique.body@univ-lemans.fr<br>
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