[Pw_forum] Lattice_parameters

[Bramha Pandey]

Dear,
Kindly provide your affiliation before posting.
For your first question, you can directly do vc-relax calculation if your
input file is correct.
You can also tuned so many parameters in optimization with some care using
'cell_dofree' parameter in &cell flag.
Also you must run some tutorials provided in the qe distribution before the
serious calculation.
Hope it will hope you.

-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.

On Wed, May 31, 2017 at 9:17 AM, <aprateek at iisermohali.ac.in> wrote:

> Hi all,
> I am beginner in using Quantum Espresso. I want to know about the
> optimization of lattice parameters.
> 1. First we need to run scf than vc-relax or vice-versa?
> 2. what is the flow chart of optimization.
> 3. To find optimized lattice parameters, one should vary one lattice
> parameter by keeping other two parameters constant. Is there any-other way
> to find out these?
>
> Thanks
>
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