Dear wien2k users,
I am running wien2k 19.1. I have started c/a optimization with
constant volume and b/a for an ABO4 compound. From volume optimization with
a:b:c=constant I have obtained an unit cell volume of 332.934 Ang^3. While
after calculation of lattice parameters and putting the lattice parameters
as input for c/a optimization with *constant volume* & b/a, the printed
unit cell volume is coming as 312.8004 Ang^3.
Where I am doing wrong?
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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