To SIESTA and TRANSIESTA users:
I am trying to relax one graphene layer to 0 pressure using variable cell.
The fdf file is attached. My problem is: during the relaxation, at some
point, the lattice vector along the z axis, which is set to be 15 Ang
initially to avoid layer-layer interactions, will become too small. And if
I run the job every 20 steps, then change the lattice vector, I do not know
how to use the velocity of every atoms from the previous run, then the
total energy and force goes totally wrong. Is there any way to change the
lattice vector during the run or is there some way I can use the previous
result?
I'll really appreciate your help! Sorry for bothering others. Have a nice
day.
Best
Yuting
SystemLabel 800a_-20%
NumberOfAtoms 800
NumberOfSpecies 1
XC.functional LDA
MaxSCFIterations 100
# SCF options
DM.MixingWeight 0.10 # New DM amount for next SCF cycle
DM.Tolerance 1.d-3 # Tolerance in maximum difference
WriteForces .true.
WriteCoorXmol .true.
UseSaveData .false.
# between input and output DM
#DM.UseSaveDM .true. # to use continuation files
DM.NumberPulay 3
Harris_functional .true.
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 25 meV # Temp. for Fermi smearing
MeshCutoff 170 Ry
MD.LengthTimeStep 1.5 fs
WriteMullikenPop 1
MD.TypeOfRun CG
MD.VariableCell True
MD.TargetPressure 0.0 Gpa
MD.NumCGsteps 20
DM.PulayOnFile .false.
DM.NumberPulay 3
PAO.BasisSize SZ
LatticeConstant 1.0 Ang
%block LatticeVectors
42.552244 -0.977593 3.172788
-0.912956 49.531167 -2.619468
1.173066 -0.684455 15.0
%endblock LatticeVectors
%block ChemicalSpeciesLabel
1 6 C # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
AtomicCoordinatesFormat NotScaledCartesianAng
%block AtomicCoordinatesAndAtomicSpecies
....................................................................
