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- 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.
- files added:
- Src/Tests/Outs/constant_volume.out
- Src/Tests/constant_volume
- Src/Tests/var_cell
- files removed:
- Src/Tests/Sigs
- files modified:
- Docs/siesta.ind
added
removed
Src/Tests/Sigs/sih.sig
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dDmax in scf 0.227229960647075E-01
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dDmax in scf 0.663738933617486E-03
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dDmax in scf 0.327409244002003E-02
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dDmax in scf 0.966858959758232E-03
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dDmax in scf 0.988840307281968E-03
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dDmax in scf 0.152208372369866E-02
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Etot in scf -6850.92424065305
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dDmax in scf 0.976073384565623E-03
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Final KS energy -6850.92454914257
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dDmax in scf 0.805543527770084E-01
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Etot in scf -6850.79092394456
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dDmax in scf 0.829045526239969E-03
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Final KS energy -6850.79602784026
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Maximum force 0.925096982782695
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dDmax in scf 0.206401513147325E-03
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dDmax in scf 0.474921309037923E-03
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dDmax in scf 0.690622349092784E-03
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dDmax in scf 0.826315486758933E-03
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Final KS energy -6851.22917441765
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Maximum force 0.335393611478501
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dDmax in scf 0.170418680583544E-01
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dDmax in scf 0.263927337309021E-01
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dDmax in scf 0.627096938835447E-02
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dDmax in scf 0.230230357921135E-02
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Harris in scf -6851.31819262919
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Etot in scf -6851.31988423298
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dDmax in scf 0.994026431926587E-03
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Final KS energy -6851.32020836613
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Maximum force 0.112666223931347
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Harris in scf -6851.32605800142
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Etot in scf -6851.31556470062
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dDmax in scf 0.226897944183633E-01
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Harris in scf -6851.33311078909
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Etot in scf -6851.30652233922
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dDmax in scf 0.203873507659744E-01
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Harris in scf -6851.31726498189
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Etot in scf -6851.31478387388
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dDmax in scf 0.415037762422477E-02
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Harris in scf -6851.31709494070
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Etot in scf -6851.31607768696
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dDmax in scf 0.116923387063905E-02
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Harris in scf -6851.31705629891
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Etot in scf -6851.31668396967
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dDmax in scf 0.457919768300230E-03
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Final KS energy -6851.31677129664
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dDmax in scf 0.113308041114311E-01
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dDmax in scf 0.104748977263645E-01
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dDmax in scf 0.206487438447045E-02
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Harris in scf -6851.33304442315
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Etot in scf -6851.33295024333
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dDmax in scf 0.591755948660344E-03
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Final KS energy -6851.33298452976
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Maximum force 0.518313056832436E-01
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Harris in scf -6851.33573025568
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Etot in scf -6851.35146693149
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dDmax in scf 0.409628366036696E-02
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Harris in scf -6851.33796236912
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Etot in scf -6851.33164892271
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dDmax in scf 0.787688718813584E-02
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Harris in scf -6851.33398845326
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Etot in scf -6851.34106248374
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dDmax in scf 0.178461675317243E-02
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Harris in scf -6851.33398877594
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Etot in scf -6851.33482167513
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dDmax in scf 0.395597208965093E-03
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Final KS energy -6851.33415567049
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Maximum force 0.801561806037538E-01
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Harris in scf -6851.33655341436
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Etot in scf -6851.32884529703
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dDmax in scf 0.181169787616209E-02
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Harris in scf -6851.33690395466
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Etot in scf -6851.33577890575
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dDmax in scf 0.368672106286083E-02
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Harris in scf -6851.33623147217
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Etot in scf -6851.33294583483
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dDmax in scf 0.750078904793616E-03
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Final KS energy -6851.33580507647
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Maximum force 0.313369518337451E-01
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siesta:-Eions = -12205.3752769076
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siesta: Ena = 3675.79195868709
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siesta: Ekin = 2573.41776657698
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siesta: Enl = 951.657661789799
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siesta: DEna = 213.822759027091
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siesta: DUscf = 5.34533324465795
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siesta: DUext = 0.00000000000000
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siesta: Exc = -2065.99600749447
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siesta: eta*DQ = 0.00000000000000
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siesta: Emadel = 0.00000000000000
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siesta: Ekinion = 0.00000000000000
316
siesta: Eharris = -6851.33909071382
317
siesta: Etot = -6851.33580507647
318
siesta: FreeEng = -6851.37046239846
319
Pressure kbar 69.7716066165104
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