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Viewing changes to Src/Tests/Sigs/h2o_orderN.sig

  • Committer: Alberto Garcia
  • Date: 2005-10-04 13:49:31 UTC
  • mfrom: (unknown (missing))
  • 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.


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Src/Tests/Sigs/h2o_orderN.sig
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siesta:-Eions   =                                      -815.854478354152    
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siesta: Ena     =                                       175.154398635402    
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siesta: DUext   =                                       0.00000000000000    
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siesta: Exc     =                                      -112.909625752008    
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siesta: FreeEng =                                      -465.837527132592    
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