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

[Peter Blaha]

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