This is a kind reminder. Can some one answer me please. ---------- Forwarded message ---------- From: Youssef Aharbil <[email protected]> Date: 2014-11-15 20:44 GMT+00:00 Subject: Accelerating multiple calculations with same phase To: [email protected]
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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