[Pw_forum] Pt bulk phonon calculated by PWSCF 1.2.0

[Paolo Giannozzi]

On Wednesday 26 March 2003 00:47, Nicola Marzari wrote:

> 2) you need tight tolerances both in the SCF calculation and
> in the phonon calculation. We used 10^-17 in the SCF (might be overkill,
> but I woudln't go much lower), and 10^-14 / 10^-15 in the phonons.

warning: 10^-17 for SCF convergence is valid for the "old-style"
self-consistency used in pw <1.2.0 . It should be roughly 
equivalent to 10^-9 - 10^-10 in pw 1.2.0 (where the threshold
is an estimate of the erro on the energy)


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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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