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

[Lyudmila Dobysheva]

12.06.2020 20:38, shamik chakrabarti wrote:
> Also, I 
> have quite sure that I have not taken option 2 instead of option 3 & 
> also I have not mix between a & b. This statement is very true & 
> justified from the fact that this discrepancy of difference in volume in 
> the two two successive  process (a) volume optimization with 
> a:b:c=constant and (b) c/a optimization with constant volume & b/a are 
> observed in a series of calculations concerning different transition 
> metal ions replacing Ni.
> 
>    Please help!

First, you didn't give the info necessary, then you gave it with small 
portions, now it is spread over different letters...
So let's start from the beginning.

You have done volume optimization. So,
-send the struct file that had the minimal ENE, let it be structV
-send the recommendation of the program (eplot? its output with the 
recommended volume)
-send the struct file that you had constructed, let it be structIni
-send the set of struct files that were constructed with x optimize (add 
your answers to the program's questions)
-send the file (its part) from which you see the inconsistent volume

And before sending the tar - check it carefully. Prof. Blaha had pointed 
few places where you should pay attention.

Best wishes
Lyudmila Dobysheva
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