[Pw_forum] Problem in vc-relax, radial FFT

[Maxim Popov]

Dear Ali,

>
> During convergence, the error was : Not enough space allocated for radial
> FFT: try restarting with a larger cell_factor
> .
> So my question is : What is the real problem in my input ?
>

the real problem in your input is that the initial lattice parameters are
way too far from the equilibrium.
Usually, to use the experimental data as the initial guess for
relax/vc-relax is quite a good idea, and leads
to no troubles.

-- 
Best regards, Max Popov
Ph.D. student
Materials center Leoben (MCL), Leoben, Austria.
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