​dear wien2k users
I want to run c/a optimization (constant volume) on a compound which its origin
structure is cubic now i have some questions:
1- I know its cubic spacegroup but for c/a optimization in StructGen, i must
create its tetragonal structure or cubic space group is correct and
...@birjand.ac.ir
Enviado: lunes, 15 de junio de 2015 12:14 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] c/a optimization
?dear wien2k users
I want to run c/a optimization (constant volume) on a compound which its origin
structure is cubic now i have some questions:
1- I know its
Dear Prof Blaha and wien2k user
I am doing volume optimization for a tetragonal structure. First I have
done volume optimization along with force minimization.Then I am doing c/a
optimization for each volume(-4,-2,0,+2,+4).While doing c/a optimization
along with force minimization for -4%, -2% and
Dear Peter Blaha Sir,
should we change the indices in case.in0 to 0
0 0 and run the *c/a optimization again? *or after changing the indices what
command we should give?
Sir what is the meaning of *ifft parameters?*
*
*
*Sir actually we are giving an input structure
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