[Wien] Volume has changed during running optimization of c/a with constant volume & b/a

[shamik chakrabarti]

No, I have created a new directory for c/a optimization. I have done
the followings,

abcx^3 = 332.934 where a, b, c are the initial lattice parameters. From
that equation I have found the value of x & then finally multiply x with
each lattice parameters to get new lattice parameters as  a* = ax, b*=bx &
c*=cx & then put a*,  b* &  c* as new inputs for c/a optimization with
constant volume in a new directory.

with regards,

On Fri, 12 Jun 2020 at 13:23, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> How did you do:
>
> "putting the lattice parameters as input for c/a optimization"   ???
>
> If you continue in the previous directory, do you realize that there is
> a   case_initial.struct   which, if present, is taken a "base struct file".
>
> Am 12.06.2020 um 04:12 schrieb shamik chakrabarti:
> > 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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>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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