mirror of https://gitlab.com/QEF/q-e.git
Phonon user guide updated
This commit is contained in:
parent
46873f29ff
commit
bd0e3e3e69
|
@ -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}
|
||||
|
||||
|
|
Loading…
Reference in New Issue