[Pw_forum] error in "vc-relax" calculation

[Paolo Giannozzi]

On May 30, 2007, at 19:53 , shruba at gmail.com wrote:

> I am running an optimization for SrFeO3 ( a metallic perovskite  
> system )
> the input structure is

...remarkably complicated input data follows.

Unless you know really well what you are doing, you should start
with something simpler. You can't start with the most exotic
techniques of quantum-espresso (variable-cell + ensemble dynamics +
Fermi Dirac smearing of 6000Ry??? + 32 spin up + whatnot), and
pretend that everything runs at the first attempt

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy