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Quantum Espresso input generator #29
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Espresso does not use point group symmetry, instead it relies on knowing
the Bravais lattice type or the primitive lattice and the atomic basis.
Now that AvoSpg is available to all extensions, the getPrimitive
method is used to generate the primitive lattice and basis atoms.
The three crystal structure options are
1. Displayed (default)
Take the current specification of the cell matrix and displayed atoms as
input. It is probably best to use a "filled" unit cell here. I am
going to take the assumption that Avogadro will display a conventional
unit cell. I believe is it not appropriate to use ibrav with this
option as the Quantum Espresso will find the wrong symmetry.
2. Generate Primitive
Generate the primitive lattice vectors (CELL_PARAMETERS) and basis atoms
from the displayed unit cell. This uses avospglib. This option has
been verified to produce the correct symmetry for several example
crystal structures.
3. Manual input
Using the displayed coordinates, the user can choose the Bravais lattice
and the lattice parameters.
The lattice parameter can be changed irrespective of what is displayed.
Since ATOMIC_POSITIONS and CELL_PARAMETERS are in relative coordinates
for options 1 and 2 above this is very safe and allows the user to change
the lattice parameter quickly and easily without having to mess around
in the displayed molecule.
I have used the pseudopotential file list from the full archive at
http://www.quantum-espresso.org/wp-content/uploads/upf_files/upf_files.tar
AvoSpg is now a separate library, like OpenQube. A copy of spglib-1.5.1
is included in this commit. (http://spglib.sourceforge.net/)
Change-Id: I83ec300c29da963c39e0c46fdcba84dccbe31a88
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The QuantumEspressoInput request can be disregarded. I rebased the branch to fix a conflict with libavogadro/src/extensions/CMakeLists.txt. |
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So this pull request should be dropped? I'm trying to find any remaining items before a 1.2 release. |
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I think the other one should be dropped. #22 |
This was referenced Apr 27, 2016
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psavery
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Feb 20, 2017
Obabel plugin
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I have moved AvoSpg up a level in the extensions so I can use it in the input generator. While a version of spglib is still provided CMake can use a system-wide installation with -DAvogadro_USE_SYSTEM_SPGLIB=true.
This has been tested on Mac and Linux.