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Committer:
Alberto Garcia
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Date:
2005-10-04 13:49:31 UTC
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mfrom:
(unknown (missing))
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Revision ID:
Arch-1:siesta@uam.es--2005%siesta-devel--reference--1.4--patch-13
New kind of structure input -- constant-volume variable-cell - no sig
* Using the option UseStructFile, the structural information will be
read from SiestaLabel.STRUCT_IN. This option is incompatible with
UseSaveXV, and will prevail.
* Siesta now always produces a SiestaLabel.STRUCT_OUT file.
The .STRUCT_XX files have the cell vectors in Ang and the atomic
positions in atomic coordinates.
* The option MD.ConstantVolume will result in a constant-volume
variable-cell simulation (i.e., only the cell shape and the atomic
positions change).
* After every MD or relaxation step, Siesta now writes the "enthalpy"
E+pV, where p is actually the target pressure.
* New tests: var_cell and constant_volume.
* Changed si test to use the new UseStructFile feature.
* Removed "sig" fossils from source.