The ABINIT Users Mailing List ( CLOSED )

[kostja@iss.univ.uzhgorod.ua (Konstantin Z. Rushchanskii)]

Dear ABINITioneer,

I want to ask you about structure optimization in ABINIT:
does ABINIT take  into account the space group of initial
structure by structure optimization?

It looks, that for each Broyden iteration structure can be very different
from initial, but after convergence I get structures with the initial
space groups.

I try to investigate structures with second order phase transitions,
but I can't obtain low temperature structure starting from nearest one.
Total energy difference between both structures is essential,
number of atoms is constant and changes in lattice parameter are small.
I use constant volume and full structure optimization flags.

Thank you in advance,
Konstantin



--
K.Rushchanskii, Dr.
Institute for Solid State Physics and Chemistry                
Uzhgorod University, 54 Voloshyn St., 88000 Uzhgorod, UKRAINE  
tel/fax +38 (03122) 3-23-39      e-mail: rushchanskii@mail.ru