Dear All:
I´m doing my first relaxation with SIESTA and I´ve some problems.
I want to do a simultaneous relaxation of the atomic coordinates and the
lattice parameters of portlandite Ca(OH)2. My problem is that the lattice
parameters decrease alarming, reducing the volume in almost the 30%. I
think the problem is in MD.PreconditionVariableCell paramenter, becouse I
don´t undestand really what does it mean, but I´m not sure. I hope
somebody help me, thank you.
The input is like this:
SystemName portlandita
SystemLabel P
NumberOfAtoms 5
NumberOfSpecies 3
%block ChemicalSpeciesLabel
1 8 O l
2 1 H
3 20 CA
%endblock ChemicalSpeciesLabel
%block PAO.Basis
Ca 5 1.90213
n=3 0 1 E 61.56667 4.61281
5.29940
1.00000
n=4 0 2 E 164.86383 5.38785
6.76569 4.96452
1.00000 1.00000
n=3 1 1 E 86.94959 3.48034
6.32716
1.00000
n=4 1 1 E 112.03339 4.98424
7.49434
1.00000
n=3 2 1 E 87.65847 5.83989
6.49046
1.00000
H 2 2.72022
n=1 0 2 E 134.23176 5.88089
6.41415 3.59161
1.00000 1.00000
n=2 1 1 E 132.57601 5.96051
6.73959
1.00000
O 3 -0.2062
n=2 0 2 E 89.2503 5.0971
5.96175037505551 2.52330170654204
1.00000000000000 1.00000000000000
n=2 1 2 E 76.3408 7.1750
1.00000000000000 1.00000000000000
n=2 2 1 E 104.3073 0.0000
3.92324958680187
1.00000000000000
%endblock PAO.Basis
MD.TypeOfRun CG
MD.VariableCell .true.
MD.NumCGSteps 100
MD.PreconditionVariableCell 5 Ang
MD.MaxStressTol 1.0 GPa
MD.TargetPressure 0.0 GPa
%block MD.TargetStress
-1.0, -1.0, -1.0, 0, 0, 0
%endblock MDTargetStress
DM.NumberPulay 5
DM.NumberKick 4
xc.functional GGA
xc.authors PBE
SpinPolarized .true.
MeshCutoff 150.0000000 Ry
OccupationFunction FD
ElectronicTemperature 580 K
%block kgrid_Monkhorst_pack
6 0 0 0.
0 6 0 0.
0 0 6 0.
%endblock kgrid_Monkhorst_pack
LatticeConstant 1.0 Ang
%block LatticeParameters
3.5925 3.5925 4.905 90 90 120
%endblock LatticeParameters
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.000000 0.000000 0.000000 3
0.333333 0.666667 0.233000 2
0.666667 0.333333 0.767000 2
0.333333 0.666667 0.418000 1
0.666667 0.333333 0.582000 1
%endblock AtomicCoordinatesAndAtomicSpecies
AtomCoorFormatOut ScaledCartesian
END
---------------------------------------------------------------------------------------------------------------------------------------------------------------------
Este mensaje se dirige exclusivamente a su destinatario y puede contener
información privilegiada o confidencial. Si no es vd. el destinatario indicado,
queda notificado de que la utilización, divulgación y/o copia sin autorización
está prohibida en virtud de la legislación vigente. Si ha recibido este mensaje
por error, le rogamos que nos lo comunique inmediatamente por esta misma vía y
proceda a su destrucción.
Mezu honek eta erantsita dituen agiriek (baldin baditu) isilpeko informazioa
izan dezakete. Hori dela eta, hutsegite baten ondorioz jasotzen duenak jakin
beza bertan dagoen informazioa ezkutukoa dela eta legeak galarazi egiten duela
berori baimenik gabe erabiltzea.
This message is intended exclusively for its addressee and may contain
information that is CONFIDENTIAL and protected by professional privilege. If
you are not the intended recipient you are hereby notified that any
dissemination, copy or disclosure of this communication is strictly prohibited
by law. If this message has been received in error, please immediately notify
us via e-mail and delete it.
---------------------------------------------------------------------------------------------------------------------------------------------------------------------
