[Pw_forum] optimization in crystal coordinates
Paolo Giannozzi
giannozz at nest.sns.it
Fri Nov 14 14:16:23 CET 2003
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
--
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050509412
Piazza dei Cavalieri 7 Fax: +39/050509417, 050563513
I-56126 Pisa, Italy Office: Lab. NEST, Via della Faggiola 19
More information about the users
mailing list