Phonon user guide updated

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Paolo Giannozzi 2019-04-17 09:19:42 +02:00
parent 46873f29ff
commit bd0e3e3e69
1 changed files with 10 additions and 4 deletions

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@ -454,9 +454,6 @@ in \texttt{examples/GRID\_example}. Reference:\\
\paragraph{ph.x stops with {\em error reading file}}
The data file produced by \pwx\ is bad or incomplete or produced
by an incompatible version of the code.
In parallel execution: if you did not set \texttt{wf\_collect=.true.}, the number
of processors and pools for the phonon run should be the same as for the
self-consistent run; all files must be visible to all processors.
\paragraph{ph.x mumbles something like {\em cannot recover} or {\em error
reading recover file}}
@ -529,10 +526,19 @@ sign flags eigenvalues of the dynamical matrix for which $\omega^2 <
Verify the {\bf q}-vector for which you are calculating phonons. In order to
check whether a symmetry operation belongs to the small group of ${\bf q}$,
the code compares ${\bf q}$ and the rotated ${\bf q}$, with an acceptance tolerance of
$10^{-5}$ (set in routine \texttt{PW/eqvect.f90}). You may run into trouble if
$10^{-5}$ (set in routine \texttt{PW/src/eqvect.f90}). You may run into trouble if
your {\bf q}-vector differs from a high-symmetry point by an amount in that
order of magnitude.
\paragraph{Mysterious symmetry-related errors}
Symmetry-related errors like {\em symmetry operation is non orthogonal},
or {\em Wrong representation}, or {\em Wrong degeneracy}, are almost
invariably a consequence of atomic positions that are close to,
but not sufficiently close to, symmetry positions. If such errors occur,
set the Bravais lattice using the correct \texttt{ibrav} value (i.e. do
not use \texttt{ibrav=0}), use Wyckoff positions if known. This must be
done in the self-consistent calculation.
\appendix
\section{Appendix: Electron-phonon coefficients}