| 483.3.14
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|
Alberto Garcia |
4.0-release, v4.0 |
7 years ago
|
 |
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| 483.3.13
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|
Nick Papior |
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7 years ago
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| 483.3.12
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Nick Papior |
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7 years ago
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| 483.3.11
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Nick Papior |
|
7 years ago
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| 483.3.10
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|
Jose M Soler |
|
8 years ago
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| 483.3.9
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Nick Papior |
|
8 years ago
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| 483.3.8
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|
Alberto Garcia |
4.0-b2, v4.0-b2 |
8 years ago
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| 483.3.7
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|
Alberto Garcia |
|
8 years ago
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| 483.3.6
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Fix for handling of geometry info in bands/wfns calculation
The computation of bands and/or wavefunctions in 'siesta_analysis'
requires an initial setup of the k-point sets involved. These are
input in ad-hoc fdf blocks with two possible options for the scaling:
'pi/a' and 'ReciprocalLatticeVectors'.
The 'pi/a' option needs a lattice constant, which is determined by
issuing an 'fdf_get' call, whereas the reciprocal lattice vector
option triggers a call to 'redcel' to determine the unit cell.
An immediate problem is the absence of lattice constant or unit-cell
information in the fdf file. This may happen, for example, when the
'use-struct-file' or 'use-save-xv' options are in effect. The program
would either stop when not finding the lattice constant, or, worse,
would implicitly compute a zero unit cell and crash later with
linear-algebra related errors such as faulty Cholesky
decompositions. (The zero-unit-cell case is an unfortunate consequence
of the implicit convention that an absent unit cell means that the
user wants an automatic one.)
A second problem is that, even if the required geometry information is
given in the fdf file, the band/wfn calculation might be happening at
the end of a cell relaxation or MD run, so the actual unit cell is not
that in the fdf file. This should be considered bad practice, but it
might happen.
The minimal solution adopted (encoded in routine get_kpoints_scale)
consists of attempting to read the lattice constant for the 'pi/a'
case, as before, but to use the unit-cell information in the
'siesta_geom' module for the reciprocal-lattice-vectors case. This
information is not enough for the 'pi/a' option, since no record is
kept of any centering options for cubic systems, so 'a' cannot be
directly determined from the volume of the unit cell. Note that the
setup information is handled at the beginning of the run (during the
initialization in 'siesta_init'.
A message is printed to warn the user about possible inconsistencies
if the unit-cell changes by the end of the run. In any case, the
practice of computing bands or wavefunctions at the end of a
geometry-changing run should be discouraged.
added:
Src/get_kpoints_scale.f90
modified:
Src/Makefile
Src/bands.F
Src/writewave.F
|
Alberto Garcia |
|
8 years ago
|
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| 483.3.5
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|
Nick Papior |
|
8 years ago
|
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| 483.3.4
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|
Nick Papior |
|
8 years ago
|
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| 483.3.3
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|
Alberto Garcia |
|
8 years ago
|
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| 483.3.2
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|
Alberto Garcia |
|
8 years ago
|
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| 483.3.1
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|
Alberto Garcia |
4.0-b1, v4.0-b1 |
8 years ago
|
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| 483.1.3
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|
Alberto Garcia |
|
8 years ago
|
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| 483.1.2
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|
Alberto Garcia |
|
8 years ago
|
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| 483.1.1
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|
Alberto Garcia |
|
8 years ago
|
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| 483
|
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Alberto Garcia |
|
8 years ago
|
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| 482
|
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|
Alberto Garcia |
|
8 years ago
|
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| 481
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|
Alberto Garcia |
|
8 years ago
|
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