[Pw_forum] Accelerating multiple calculations with same phase

[Youssef Aharbil]

This is a kind reminder.
Can some one answer me please.

---------- Forwarded message ----------
From: Youssef Aharbil <aharbil at gmail.com>
Date: 2014-11-15 20:44 GMT+00:00
Subject: Accelerating multiple calculations with same phase
To: ‫Pw_forum at pwscf.org‬


Dear Quantum espresso users and developers,

I am working on several phases, investigating for each phase I need to

1-Determine lattice constant and atomic positions with non magnetic state
2-Determine magnetic ground states (by testing all of magnetic states
possibilities for each ions)
3-Determine lattice constant and atomic positions with  magnetic states
4-Construct several super-cells and invert ion position.

As you can see, I must do lot of calculation for each phase by modifying
it slightly.

My question is what's the best procedure to do that safely and/or  quickly,
I mean whether:

-Do it safely and delete wfc and xml data for every new calculation (I am
calculation on the same folder for each precedent step)
-Do it more quickly and keep old wfc and xml data.


Another question related with same topic: how relax subroutine success
improving convergence steps just after running the first cycle? can I
capitalize something for my case?

P.S. :
Thanks in advance.
Youssef Aharbil
PhD
Laboratory of Physics and Chemistry of Material
Morocco




-- 
والله ولي التوفيق
يوسف أحربيل
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