[Pw_forum] optimization in crystal coordinates

[Paolo Giannozzi]

On Friday 14 November 2003 12:12, Louise Dash wrote:

> I think the conversion from crystal to cartesian coordinates
> was the wrong way round.

correct (I know: I did it!). It affects only what is written, though,
not what is calculated. Let me remind a few other problems that
are known to exist version 1.3.0 of PWscf:

  *  phonon with k-point parallelization (pools) yields wrong
     results in some cases (since v. 1.2 included)

  *  upftools/cpmd2upf.f90: wrong conversion due to Rydberg-Hartree mess

  *  PW/input.f90: lattice parameter a converted to wrong units if input
     is given as a,b,c,cos(ab),cos(ac),cos(bc) instead of celldm(:)

Paolo

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