Commit 57313261 authored by Christoph Friedrich's avatar Christoph Friedrich

two small changes: sudo (installation) and k-point error message (faq).

parent a1fe2c2e
......@@ -58,6 +58,7 @@ The user can call "spex.inv" or "spex.noinv" directly or use the Spex launcher s
according to the DFT data in the current directory.
The executables and shell scripts may be installed with ``make install``. Installation is optional. See the file "INSTALL" for details.
If the directory "PREF/bin" (see --prefix option) is in the PATH environment variable, Spex can be called from the command line simply by "spex".
If the directory "PREF/bin" (see --prefix option) is in the $PATH environment variable, Spex can be called from the command line simply by "spex".
.. note:: If the executables are to be installed in a directory outside your $HOME directory tree, you might have to run the sudo command ``sudo make install``
requiring you to be in the "sudoers" list.
......@@ -102,6 +102,14 @@ In this case you should contact the developers. Error messages have the form ``S
The error can also be caused by the internal structure of the direct-access binary file
containing the wavefunction data. Make sure that Spex and the DFT code are compiled in such a way that these files are treated identically.
**(global.f) argument not an element of k-point set.**
.. highlights:: This error can be caused by inconsistent k-point sets, too. (See previous error message!)
The error might also occur if the k points defined by ``KPT`` are not elements of the set (labels other than ``+``),
for example, if you use a definition with square brackets (such as ``KPT A=[1,1,0]``), but
the lattice constant is not properly defined (such definitions are interpreted with respect to the lattice constant).
It is recommended to use internal coordinates (such as ``KPT A=(0,0,1)``). See :numref:`KPT`.
**(coulombmatrix.f) Negative eigenvalue.**
.. highlights:: Your Coulomb matrix seems to be underconverged. Try to increase the parameter ``LEXP``.
......@@ -113,14 +121,6 @@ In this case you should contact the developers. Error messages have the form ``S
.. **intgrf: Negative exponent x in extrapolation a+c*r**x.**
The first (nonzero) point of your radial MT mesh might be too far away from zero. Modify the mesh accordingly. You can also try to increase ``TOL`` in section ``MBASIS``.
**(global.f) argument not an element of k-point set.**
.. highlights:: This message is caused by an inconsistency in the k-point set. Either the k-point set defined by ``BZ``
and the one stored in the DFT output file are different or the k points defined by ``KPT`` are not elements of the set.
The latter happens, for example, if you use a definition with square brackets (such as ``KPT A=[1,1,0]``), but
the lattice constant is not properly defined (such definitions are interpreted with respect to the lattice constant).
In any case, it is recommended to use internal coordinates (such as ``KPT A=(0,0,1)``). See :numref:`KPT`.
**(getinput.f) Defective symmetry transformation matrix.**
.. highlights:: A calculated symmetry transformation matrix turned out to be non-unitary. This is usually caused by insufficient precision of
......
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