Dear @"siaodani"
Thanks for your reply! Sorry, I just saw it!
I didn't find Hamiltonian in the object. I only have the following after load('NanodcalObject.mat') object :
mDisplayFunc: []
mName: 'dcalSystem'
mDOB: [2023 2 2 18 17 53.5501]
mStatus: {1x4 cell}
mWhatSpinSystem: 'NoSpin'
mTotalEnergy: -3.6760e+03
mTotalNumberOfElectron: 1280
mFermiEnergy: [0.0184 -0.0184]
mfsB: [1x1 struct]
mBnlorbital: [1x1 struct]
mBorbital: [1x1 struct]
mBorbitalKBorbital: [1x1 struct]
mNeutralAtoms: [1x1 struct]
mAllAtomsInCell: [1x480 struct]
mSymmetryData: []
mCentralUnitCell: [1x1 struct]
mSmallRegions: [1x320 struct]
mSmallMatrixBlocks: []
mNumberOfLeads: 2
mLeadsObjects: {[1x1 struct] [1x1 struct]}
mLeadsVoltages: [-0.5000 0.5000]
mLeadsPositionAndType: [1x2 struct]
mNumberOfGates: 0
mGatesVoltages: []
mGatesType: []
mfsH: [1x1 struct]
mfsStaticPartOfH: [1x1 struct]
mfsS: [1x1 struct]
mfsT: [1x1 struct]
mfsVna: [1x1 struct]
mfsVnl: [1x1 struct]
mfsVso: []
mfsVeff: [1x1 struct]
mOnSiteVhubbard: []
mfsVhubbard: []
mfsRho: [1x1 struct]
mfsLeadH: [1x2 struct]
mRealSpaceRna: [1x1 struct]
mRealSpaceRpc: []
mRealSpaceRho: [1x1 struct]
mRealSpaceReffna: [1x1 struct]
mRealSpaceVna: [1x1 struct]
mRealSpaceVdh: [1x1 struct]
mRealSpaceVxc: [1x1 struct]
mRealSpaceVeff: [1x1 struct]
mLoggingObject: [1x1 struct]
mMechanicalProperties: []
mElectroOpticalProperties: []
mThermalDynamicalProperties: []
mCalculatedResults: [1x1 struct]
mAccessaryResults: [1x1 struct]
mOriginalInputParameters: [1x1 struct]
mSystemParameters: [1x1 struct]
mCalculationParameters: [1x1 struct]
Is there a specific tag that I should include in scf.input to output the Hamiltonian? Also, could you recommend any resources for me to look up on this topic?
Thank you so much for your help!
