<br><font size=2 face="sans-serif">Dear Wien users:</font>
<br>
<br><font size=2><tt>When I calculate a tetragonal distorted cell, which
is deviated from a cubic<br>
structure, I have to setup a structure with a slight distortion. Then,
I initialize with a lower symmetry (I choose only a B lattice).</tt></font>
<br><font size=2><tt>But after init_lapw the distortion isn't slightly,
because it changed for example from 5.72A for a (5.73A for c) to 7.6A and
10A after the program determined the tetragonal space group.</tt></font>
<br><font size=2><tt>My questions:</tt></font>
<br><font size=2><tt>Does the program find the right cell or have I to
know which tetragonal space group is correct?</tt></font>
<br><font size=2><tt>Can I work with the atomic positions of the cubic
cell during the initialization to find the tetragonal cell? Then the initialization
program finds the new space group with new atomic positions and changes
lattice parameters.</tt></font>
<br><font size=2><tt>The second way would be: First, I'm choosing the subgroup
and start from the beginning with the deviated tetragonal cell, atomic
positions and cell parameters?</tt></font>
<br><font size=2><tt>But there is still the problem that Wien2K is changing
my preferred lattice parameters?</tt></font>
<br>
<br><font size=2><tt>Thanks,</tt></font>
<br>
<br><font size=2><tt>Thomas</tt></font>
<br>
<br><font size=2 face="sans-serif">Dr. Thomas Block<br>
Hitachi Global Storage Technologies<br>
San Jose Research Center K68A/C3-430<br>
650 Harry Rd, San Jose CA 95120<br>
phone: 1 408 323 7394 fax: 1 408 323 7010<br>
</font>