[Wien] StructGen

Z. Insepov insepov at anl.gov
Tue Jan 16 17:13:52 CET 2007


Dear wien users,
I am running wien2k_06, on a P4 system with Ubuntu 6.06 linux, PGI 
fortran compiler.
Does anyone have experience with building an orthorhombic alfa-uranium 
structure with two inequivalent atoms in the primitive cell? The 
spacegroup is Cmcm (63). However, when I put the structure in StructGen, 
initlapw changes it to 65 with reduced lattice parameter along c-axis, 
with the following message "warning: !!! Unit cell has been reduced. 
sgroup found: 65 (C m m m)".
Thank you,
Zeke Insepov







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