- 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.
* 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.
| Filename | Latest Rev | Last Changed | Committer | Comment | Size | ||
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Docs
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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Examples
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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Pseudo
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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Specs
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74 | 19 years ago | Alberto Garcia | Integration of Broyden mixing. Real kinds discover |
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Src
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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Tutorials
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16 | 19 years ago | Alberto Garcia | Siesta-1.2.15 (changes for School, non-coll gga, s |
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Util
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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build_parallel.sh |
25 | 19 years ago | Alberto Garcia | Siesta 1.4.1 (first changeset along devel--1.4) Ve | 617 bytes |
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build_serial.sh |
25 | 19 years ago | Alberto Garcia | Siesta 1.4.1 (first changeset along devel--1.4) Ve | 916 bytes |
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copyright |
19 | 19 years ago | Alberto Garcia | Siesta 1.2.45 (after parallel PDOS +fixes, pre-1.3 | 967 bytes |
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cover.collab |
13 | 19 years ago | Alberto Garcia | Merge of fixes leading up to siesta-1.1 into 1.2 d | 4.1 KB |
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cover.indeps |
13 | 19 years ago | Alberto Garcia | Merge of fixes leading up to siesta-1.1 into 1.2 d | 3.9 KB |
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cover.parallel |
13 | 19 years ago | Alberto Garcia | Merge of fixes leading up to siesta-1.1 into 1.2 d | 4.1 KB |
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dempi.py |
13 | 19 years ago | Alberto Garcia | Merge of fixes leading up to siesta-1.1 into 1.2 d | 1.9 KB |
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PACKAGING |
19 | 19 years ago | Alberto Garcia | Siesta 1.2.45 (after parallel PDOS +fixes, pre-1.3 | 956 bytes |
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put_copyright.sh |
22 | 19 years ago | Alberto Garcia | Siesta 1.3-release Final changes for 1.3 release. | 1.4 KB |
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README |
22 | 19 years ago | Alberto Garcia | Siesta 1.3-release Final changes for 1.3 release. | 385 bytes |
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Siesta-licence.pdf |
29 | 19 years ago | Alberto Garcia | Siesta 1.4.20 (misc fixes, pdosxml import) + Impor | 102 KB |
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Siesta-licence.txt |
22 | 19 years ago | Alberto Garcia | Siesta 1.3-release Final changes for 1.3 release. | 7.9 KB |
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user.list |
17 | 19 years ago | Alberto Garcia | Siesta-1.2.22 -- after divide-and-conquer and clea | 128 KB |
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version.info |
84 | 19 years ago | Alberto Garcia | New kind of structure input -- constant-volume var | 60 bytes |
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