[Wien] (no subject)

Thomas.Block at hgst.com Thomas.Block at hgst.com
Thu Sep 4 20:46:53 CEST 2003

Dear Wien users:

When I calculate a tetragonal distorted cell, which is deviated from a 
structure, I have to setup a structure with a slight distortion. Then, I 
initialize with a lower symmetry (I choose only a B lattice).
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.
My questions:
Does the program find the right cell or have I to know which tetragonal 
space group is correct?
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.
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 
But there is still the problem that Wien2K is changing my preferred 
lattice parameters?



Dr. Thomas Block
Hitachi Global Storage Technologies
San Jose Research Center  K68A/C3-430
650 Harry Rd, San Jose CA 95120
phone:  1 408 323 7394 fax: 1 408 323 7010
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