scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Mispells 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7954 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2011-07-08 09:55:15 +00:00
parent 35a1c855ee
commit e830067070
1 changed files with 8 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

15
Doc/user_guide.tex
View File

@ -1301,8 +1301,8 @@ Sliwa, April 2011).
\paragraph{Linux PCs with Intel compiler (ifort)}
The Intel compiler, ifort, is available for free for personal
usage (\texttt{http://software.intel.com/}) It seem to produce the faster executables,
The Intel compiler, ifort, is available for free for personal
usage (\texttt{http://software.intel.com/}). It seem to produce the faster executables,
at least on Intel CPUs, but not all versions work as expected.
ifort versions $<9.1$ are not recommended, due to the presence of subtle
and insidious bugs. In case of trouble, update your version with
@ -2612,7 +2612,7 @@ you must also specify \texttt{amass(i)} (a real variable): the atomic mass
of atomic type $i$.
After the namelist you must specify the q-vector of the phonon mode,
in cartesian coordinates and in units of $2\pi/a$.
in Cartesian coordinates and in units of $2\pi/a$.
Notice that the dynamical matrix calculated by \phx\ at $q=0$ does not
contain the non-analytic term occurring in polar materials, i.e. there is no
@ -4079,11 +4079,12 @@ If simply typing \texttt{make yambo} produces an error such as :
\begin{verbatim}
undefined reference to `MAIN__'
\end{verbatim}
you need to run the \texttt{YAMBO} configure by yourself specifying the apropriate compiler option, for instance,
you need to run the \texttt{YAMBO} configure by yourself specifying the
appropriate compiler option, for instance,
\texttt{-nofor\_main} for intel compiler or \texttt{-Mnomain}
for PGI. If you do not manage to solve
the problem go to \texttt{YAMBO} official web site (\texttt{http://www.yambo-code.org}) for
specific information.
the problem, consult the official \texttt{YAMBO} web site
(\texttt{http://www.yambo-code.org}) for specific information.
\subsection{PostProc}
@ -4566,7 +4567,7 @@ a few KBar correspond to very small differences in terms of lattice parameters.
\paragraph{Why do I get different results from vc-relax and from scf
on the same structure?}
Frst of all, you should verify that the structure is really the same
First of all, you should verify that the structure is really the same
(hint: compare Ewald energies). Also note that
that: a) the modified kinetic energy functional (often used in
variable-cell calculations) affects the calculated pressure/stress;