Re: [Pw_forum] BUG in ph.x

On Thu, Dec 28, 2017 at 11:24 PM, Ronald Cohen wrote: forrtl: severe (28): CLOSE error, unit 20, file "Unknown" > the file may be unknown, but the error is not: every time I had this error, it was due to a serial executable run in parallel Paolo -- Paolo Giannozzi,

[Pw_forum] BUG in ph.x

When I try t do phonon caculations ph.x 6.2.1 (also 6.2) it dies after running most or all of the ireps with missing files: tack trace terminated abnormally. forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory

[Pw_forum] Bug in ph.x sometimes occur in hexagonal phases

Thank you Andrea I think the phonon calculated with 13 dynamical matrices is wrong because when I calculate the anisotropic coefficients of thermal expansion in zirconium I do PW calculations as well as phonon calculations in several lattice parameters. In some of them (not in all of them), QE

Re: [Pw_forum] Bug in ph.x sometimes occur in hexagonal phases

Are the phonon calculated with 13 dynamical matrices wrong? It seems a problem of fractionary translations. The point group of the hcp is D_6h, with 24 symmetry operations but with your input pw finds 12 symmetries because the FFT mesh does not allow some symmetries. With nr1=30, nr2=30, nr3=48

Re: [Pw_forum] Bug in ph.x sometimes occur in hexagonal phases

I would start by writing atomic positions with more digits. If the error is still there please report it. HTH, Andrea On Wed, 2015-08-26 at 17:36 +0300, Uri Argaman wrote: > Dear QE users and developers > When I do phonon calculations in hexagonal phases (titanium and zirconium) > in a 4X4X4

[Pw_forum] Bug in ph.x sometimes occur in hexagonal phases

Dear QE users and developers When I do phonon calculations in hexagonal phases (titanium and zirconium) in a 4X4X4 q-points grid, QE calculate 12 dynamical matrices. But, in a specific geometries QE calculate 13 dynamical matrices, two of them are the same. dyn0 in that case is: 4 4 4 13