[Wien] optimization of an orthorhombic cell

[Dr. K. C. Bhamu]

Dear List,


Could you please help me to get optimize lattice parameters from the
procedure that I followed as mentioned below:



The procedure is a four-step task what I am following:

The original lattice parameters were: a, b, c=16.763005, 24.803600,
16.320431  >> vol 6785.64777697697 bohr^3.


1.   VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)

getting below optimized data:
>>>>  ==========================================================
>>>> Lowest point on X-axis is =  -1.615800
>>>> Minimum value of B/A is =     1.455755
>>>> Minimum value of ENE is =   -339059.104498 Ry
>>>>  ==========================================================
>>>> Value of A is =     16.85428 bohr  ;    8.91890 Ang
>>>> Value of B is =     24.53569 bohr  ;   12.98373 Ang
>>>> Value of C is =     16.40929 bohr  ;    8.68342 Ang
>>>>  ==========================================================
>>>> Initial value of  B/A is =          1.479663
>>>> Conv. Unit Cell Vol =  6785.7557 bohr^3 ; **********Ang^
>>>>
>>>>
>>>> 2.  Volume optimization using option 1 in "x optimize" and then
>>>> calculating new volume from eplot option.
>>>>
>>>>
>>>> Query: Step two is giving optimized volume but I do not know how to
>>>> calculate lattices parameters from a single volume
>>>> value for the next step "VARY C/A RATIO with CONSTANT VOLUME and B/A
>>>> (orthorh lattice)"?
>>>>
>>>>
>>>> The original cell volume and lattice parameters are mentioned at the
>>>> beginning.
>>>>
>>>> and the new volume from step two is: 6815.3427 bohr^3
>>>>
>>>>
>>>>
>>>> The above same query is for the remaining process:
>>>>
>>>> 3. optimization of C/A
>>>>
>>>> 4. optimization of V.
>>>>
>>>>
>>>> *5 At the final step I will do structural relaxation (min_.....).
>>>>
>>>>
>>>> Could you please advice me how to proceed?
>>>>
>>>>
>>>>
>>>> Kind regards,
>>>> Bhamu
>>>>
>>>>
>>>>
>>>>
>>>>
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