000000 %block %endblock - , . = 1 2 0# SystemName SystemLabel NumberOfSpecies NumberOfAtoms PAO PS Chemical_Species_Label KBprojectors Basis LatticeConstant LatticeVectors AtomicCoordinatesFormat AtomicCoorFormatOut Atomic_Coordinates_and_Atomic_Species XC functional authors SpinPolarized MD DM MeshCutoff MaxSCFIterations MixingWeight NumberPulay PulayOnFile Tolerance ElectronicTemperature TypeOfRun NumCGsteps MaxCGDispl MaxForceTol BlockSize ParallelOverK ProcessorY WriteMDXmol WriteMDhistory WriteForces WriteMullikenPop UseSaveData UseSaveCG SaveRho SaveDeltaRho SaveElectrostaticPotential SaveTotalPotential SaveIonicCharge SaveTotalCharge LocalDensityOfStates ProjectedDensityOfStates EnergyShift GeometryConstraints kgrid_Monkhorst_Pack BandLinesScale BandLines DivideAndConquer UseSaveDM DZP DZ SZP SZ meV Ry eV GPa Ang Bohr pi/a false CG eV/Ang K GGA LDA PBE CA E P ScaledCartesian position \Gamma \Delta F H C O N S As Ga true T 000000 Start standard initatom fdf eigenvalues Begin dfscf end following initatomlists Final Res - ( ) * . / : < = > 1 1 2 2 0# 0* 0- siesta k-grid superc InitMesh outcoor timer cgvc atom read_vps comcore xc_check KBgen GHOST SPLIT POLgen Vna VLOCAL1 reinit basis_specs atm_pop Total Pressure dipole Time Stress forces Fermi energy move displacement E_KS atomic mean Tot Max Relaxed C N O H S Ga As H_term Au Ag Si Be