I am performing calculations using SIESTA, and I noticed that the unit cell dimensions are changing during the simulation. Could someone please help me understand why this is happening and how to control it?
Here are some details about my setup
SystemLabel 1BN-1NumberOfAtoms 8NumberOfSpecies 3%block ChemicalSpeciesLabel 1 6 C.gga 2 5 B.gga 3 7 N.gga%endblock ChemicalSpeciesLabel%block LatticeVectors 5.0205340385 0.0000000000 0.0000000000 -2.5102670193 4.3479100179 0.0000000000 0.0000000000 0.0000000000 15.0000000000%endblock LatticeVectorsAtomicCoordinatesFormat NotScaledCartesianAng%block AtomicCoordinatesAndAtomicSpecies 0.000000000 1.449303000 7.500000000 1 -1.255134000 3.623258000 7.500000000 1 2.510267000 1.449303000 7.500000000 2 1.255134000 3.623258000 7.500000000 1 1.255134000 0.724652000 7.500000000 1 0.000000000 2.898607000 7.500000000 3 3.765401000 0.724652000 7.500000000 1 2.510267000 2.898607000 7.500000000 3%endblock AtomicCoordinatesAndAtomicSpecies# K-points#kgrid_cutoff 0 Ang#%block kgrid_Monkhorst_Pack#1 0 0 0.0#0 1 0 0.0#0 0 1 0.0#%endblock kgrid_Monkhorst_Pack#%block GeometryConstraints#position from 1 to 180#%endblock GeometryConstraintsPAO.BasisSize DZPPAO.EnergyShift 0.03 eVMD.TypeOfRun CGMD.VariableCell falseMaxSCFIterations 400MD.NumCGsteps 0MD.MaxForceTol 0.005 eV/AngMeshCutoff 150 RyDM.MixingWeight 0.02DM.NumberPulay 3WriteCoorXmol .true.WriteMullikenPop 1XC.functional GGAXC.authors PBESolutionMethod diagonElectronicTemperature 25.86 meVSaveRho .true.#UseSaveData true#DM.UseSaveDM true#MD.UseSaveXV true#MD.UseSaveCG true
The cell after siesta calclution :
13.370161376 0.000000000 0.000000000 0.000000000 11.036039476 0.000000000 0.000000000 0.000000000 9.184564484 8 1 6 0.000000000 0.131324557 0.816587440 1 6 -0.093875755 0.328311439 0.816587440 2 5 0.187751436 0.131324557 0.816587440 1 6 0.093875755 0.328311439 0.816587440 1 6 0.093875755 0.065662324 0.816587440 3 7 0.000000000 0.262649205 0.816587440 1 6 0.281627192 0.065662324 0.816587440 3 7 0.187751436 0.262649205 0.816587440
Observation: The cell change completly