[Wien] Structure optimization of a monoclinic lattice

[shamik chakrabarti]

Dear Wien2k users,

                          I am trying to do ABC & Gamma optimization of a
monoclinic lattice. At the cif file of the structure, the angle Beta was
greater than 90 while Alpha & Gamma were 90 degree. To incorporate with the
usual formalism of wien 2k I have changed the angle Beta to Gamma & Gamma
to Beta. I have also alternate b to c & c to b & also y-coordinates to z
coordinates & z coordinates to y-coordinates. However, with this changed
struct file when I saved the structure (file attached) the warning is
coming as " space group is not consistent with cell parameters" & I not
able to move further.

Any response will be appreciated.

Thanks in advance,

with regards,
-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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