A bulk system where you know the LDA+U results, then do the same bulk system with NEGF + LDA+U.
Den tir. 16. jun. 2020 kl. 15.42 skrev El-abed Haidar < ehai2...@uni.sydney.edu.au>: > What should I be looking for? Because as far I have been aware of it has > been highly recommended to utilize both simultaneously. > > My question in other words: What should I test exactly? U and J did you > mean? > > Thank you and really appreciate your time! > > EL-abed > > > > El-abed Haidar | Doctor of Philosophy (Science) > Condensed Matter Theory (CMT) Group| School of Physics > THE UNIVERSITY OF SYDNEY | NSW | 2006 > > > > > > *From: *Nick Papior <nickpap...@gmail.com> > *Sent: *Tuesday, 16 June 2020 11:35 PM > *To: *El-abed Haidar <ehai2...@uni.sydney.edu.au> > *Cc: *siesta-l <siesta-l@uam.es> > *Subject: *Re: [SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank > > > > I have never tried, I don't know if there are any restrictions using both > simultaneously. :( > > > > So a careful test of everything to see if it behaves as expected would be > required, I think. ;) > > > > Den tir. 16. jun. 2020 kl. 15.32 skrev El-abed Haidar < > ehai2...@uni.sydney.edu.au>: > > Thank you again Nick! Just a follow up question are we allowed to use > LDA+U in TranSIESTA + TbTrans? > > Is that applicable? Has anyone published or tested such exchange > correlation for current voltage calculations? Any further comments would be > highly appreciated! > > Thank you and looking forward to your thoughts! > > EL-abed > > > > El-abed Haidar | Doctor of Philosophy (Science) > Condensed Matter Theory (CMT) Group| School of Physics > THE UNIVERSITY OF SYDNEY | NSW | 2006 > > > > > > *From: *El-abed Haidar <ehai2...@uni.sydney.edu.au> > *Sent: *Tuesday, 16 June 2020 10:43 PM > *To: *Nick Papior <nickpap...@gmail.com>; siesta-l <siesta-l@uam.es> > *Subject: *RE: [SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank > > > > Thank you very much Nick! > > No wonder my calculations were taking that much long! > > El-abed > > > > El-abed Haidar | Doctor of Philosophy (Science) > Condensed Matter Theory (CMT) Group| School of Physics > THE UNIVERSITY OF SYDNEY | NSW | 2006 > > > > > > *From: *Nick Papior <nickpap...@gmail.com> > *Sent: *Tuesday, 16 June 2020 4:41 PM > *To: *siesta-l <siesta-l@uam.es>; El-abed Haidar > <ehai2...@uni.sydney.edu.au> > *Subject: *Re: [SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank > > > > Hi, > > > > 1. Original poster. Could you please try read the manual. Your problem are > multiple, the electronic structure parameters are insufficient and you are > not using the electrodes as they should. I.e. they are not bulk like. > > > > Your simulation requires the use of real-space self-energies, see > https://journals.aps.org/prb/abstract/10.1103/PhysRevB.100.195417 > <https://protect-au.mimecast.com/s/6sxiCJyBrGf4jNBZCVeMd9?domain=journals.aps.org> > . > > However, if you are a first in doing transiesta/tbtrans calculations you > should not start with something this complicated... :( > > > > 2. @El-abed Haidar <ehai2...@uni.sydney.edu.au>, a comment on the input > suggested. > > from -999.99893 eV - V/2 to -10. kT - V/2 > > Don't do this! You should probably never go below -100 eV, the default -40 > eV should be sufficient for most systems, but -1000 eV is definitely too > much. > > Also, "used-atoms 63" should only be supplied in case you have a subset > electrode calculation. Otherwise remove this line. > > > > / Nick > > > > Den man. 15. jun. 2020 kl. 22.02 skrev El-abed Haidar < > ehai2...@uni.sydney.edu.au>: > > Hi Rayan > > Quick question what is the transport direction? > > I feel there are some essential blocks missing. Those are generally > required for a TranSIESTA and TbTrans calculation. Good luck! > > > > %block TS.ChemPots > > Left > > Right > > %endblock TS.ChemPots > > %block TS.ChemPot.Left > > mu V/2 > > contour.eq > > begin > > c-Left > > t-Left > > end > > %endblock TS.ChemPot.Left > > %block TS.ChemPot.Right > > mu -V/2 > > contour.eq > > begin > > c-Right > > t-Right > > end > > %endblock TS.ChemPot.Right > > TS.Elecs.Bulk true > > TS.Elecs.DM.Update cross-terms > > TS.Elecs.GF.ReUse true > > %block TS.Elecs > > Left > > Right > > %endblock TS.Elecs > > %block TS.Elec.Left > > HS ./left.TSHS > > chem-pot Left > > semi-inf-dir -a2 > > elec-pos begin 1 > > used-atoms 63 > > %endblock TS.Elec.Left > > %block TS.Elec.Right > > HS ./right.TSHS > > chem-pot Right > > semi-inf-dir +a2 > > elec-pos end -1 > > used-atoms 63 > > %endblock TS.Elec.Right > > TS.Contours.Eq.Pole 2.50000 eV > > %block TS.Contour.c-Left > > part circle > > from -999.99893 eV + V/2 to -10. kT + V/2 > > points 50 > > method g-legendre > > %endblock TS.Contour.c-Left > > %block TS.Contour.t-Left > > part tail > > from prev to inf > > points 10 > > method g-fermi > > %endblock TS.Contour.t-Left > > %block TS.Contour.c-Right > > part circle > > from -999.99893 eV - V/2 to -10. kT - V/2 > > points 50 > > method g-legendre > > %endblock TS.Contour.c-Right > > %block TS.Contour.t-Right > > part tail > > from prev to inf > > points 10 > > method g-fermi > > %endblock TS.Contour.t-Right > > TS.Elecs.Eta 0.0001000000 eV > > %block TS.Contours.nEq > > neq > > %endblock TS.Contours.nEq > > %block TS.Contour.nEq.neq > > part line > > from -|V|/2 - 5 kT to |V|/2 + 5 kT > > delta 0.01 eV > > method mid-rule > > %endblock TS.Contour.nEq.neq > > # TBtrans options > > TBT.T.Eig 5 > > TBT.Elecs.Eta 0.0000136058 eV > > %block TBT.Contours > > neq > > %endblock TBT.Contours > > %block TBT.Contour.neq > > part line > > from -2.00000 eV to 2.00000 eV > > delta 0.00800 eV > > method mid-rule > > %endblock TBT.Contour.neq > > > > TBT.DOS.A.All true > > TBT.CDF.MPI true > > TS.Voltage 0.0 eV > > > > > > El-abed Haidar | Doctor of Philosophy (Science) > Condensed Matter Theory (CMT) Group| School of Physics > THE UNIVERSITY OF SYDNEY | NSW | 2006 > > > > > > *From: *rayan moukhadder <rayanroro321...@gmail.com> > *Sent: *Monday, 15 June 2020 6:04 AM > *To: *siesta-l@uam.es > *Subject: *[SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank > > > > Dear all, > > > > I am a phd student and I am new to siesta , I am doing a Transiesta > calculation for a system that consist of two graphene sheets sandwiching > three cobalt atoms, as the electrode calculation is successfully done, the > SCF iterations in SR calculation are not converging where my input file is > > > > SystemName SR.Co > SystemLabel SR.Co > > NumberOfAtoms 131 > NumberOfSpecies 2 > > %block ChemicalSpeciesLabel > 1 6 C > 2 27 Co > %endblock ChemicalSpeciesLabel > > PAO.BasisSize SZP > PAO.EnergyShift 0.05 Ry > PAO.SplitNorm 0.2 > > ================================================== > ================================================== > # K-points > > %block kgrid_Monkhorst_Pack > 1 0 0 0.0 > 0 1 0 0.0 > 0 0 1 0.5 > %endblock Kgrid_Monkhorst_Pack > ================================================== > ================================================== > # UNIT CELL AND ATOMIC POSITIONS > > # UNIT CELL > LatticeConstant 1.00 Ang > > %block LatticeVectors > 17.016 0.000 0.000 > 0.000 9.824 0.000 > 0.000 0.0000 14.000 > %endblock LatticeVectors > AtomicCoordinatesFormat Ang > > %block AtomicCoordinatesAndAtomicSpecies > > 0.000 0.000 0.000 1 > 1.418 0.000 0.000 1 > 2.127 1.228 0.000 1 > 3.545 1.228 0.000 1 > 4.254 0.000 0.000 1 > 5.672 0.000 0.000 1 > 6.381 1.228 0.000 1 > 7.799 1.228 0.000 1 > 8.508 0.000 0.000 1 > 9.926 0.000 0.000 1 > 10.635 1.228 0.000 1 > 12.053 1.228 0.000 1 > 12.762 0.000 0.000 1 > 14.180 0.000 0.000 1 > 14.889 1.228 0.000 1 > 16.304 1.228 0.000 1 > 0.000 2.456 0.000 1 > 1.418 2.456 0.000 1 > 2.127 3.684 0.000 1 > 3.545 3.684 0.000 1 > 4.254 2.456 0.000 1 > 5.672 2.456 0.000 1 > 6.381 3.684 0.000 1 > 7.799 3.684 0.000 1 > 8.508 2.456 0.000 1 > 9.926 2.456 0.000 1 > 10.635 3.684 0.000 1 > 12.053 3.684 0.000 1 > 12.762 2.456 0.000 1 > 14.180 2.456 0.000 1 > 14.889 3.684 0.000 1 > 16.307 3.684 0.000 1 > 0.000 4.912 0.000 1 > 1.418 4.912 0.000 1 > 2.127 6.140 0.000 1 > 3.545 6.140 0.000 1 > 4.254 4.912 0.000 1 > 5.672 4.912 0.000 1 > 6.381 6.140 0.000 1 > 7.799 6.140 0.000 1 > 8.508 4.912 0.000 1 > 9.926 4.912 0.000 1 > 10.635 6.140 0.000 1 > 12.053 6.140 0.000 1 > 12.762 4.912 0.000 1 > 14.180 4.912 0.000 1 > 14.889 6.140 0.000 1 > 16.307 6.140 0.000 1 > 0.000 7.368 0.000 1 > 1.418 7.368 0.000 1 > 2.127 8.596 0.000 1 > 3.545 8.596 0.000 1 > 4.254 7.368 0.000 1 > 5.672 7.368 0.000 1 > 6.381 8.596 0.000 1 > 7.799 8.596 0.000 1 > 8.508 7.368 0.000 1 > 9.926 7.368 0.000 1 > 10.635 8.596 0.000 1 > 12.053 8.596 0.000 1 > 12.762 7.368 0.000 1 > 14.180 7.368 0.000 1 > 14.889 8.596 0.000 1 > 16.307 8.596 0.000 1 > 7.0900 4.912 1.400 2 > 7.0900 4.912 3.900 2 > 7.0900 4.912 6.400 2 > 0.000 0.000 7.800 1 > 1.418 0.000 7.800 1 > 2.127 1.228 7.800 1 > 3.545 1.228 7.800 1 > 4.254 0.000 7.800 1 > 5.672 0.000 7.800 1 > 6.381 1.228 7.800 1 > 7.799 1.228 7.800 1 > 8.508 0.000 7.800 1 > 9.926 0.000 7.800 1 > 10.635 1.228 7.800 1 > 12.053 1.228 7.800 1 > 12.762 0.000 7.800 1 > 14.180 0.000 7.800 1 > 14.889 1.228 7.800 1 > 16.304 1.228 7.800 1 > 0.000 2.456 7.800 1 > 1.418 2.456 7.800 1 > 2.127 3.684 7.800 1 > 3.545 3.684 7.800 1 > 4.254 2.456 7.800 1 > 5.672 2.456 7.800 1 > 6.381 3.684 7.800 1 > 7.799 3.684 7.800 1 > 8.508 2.456 7.800 1 > 9.926 2.456 7.800 1 > 10.635 3.684 7.800 1 > 12.053 3.684 7.800 1 > 12.762 2.456 7.800 1 > 14.180 2.456 7.800 1 > 14.889 3.684 7.800 1 > 16.307 3.684 7.800 1 > 0.000 4.912 7.800 1 > 1.418 4.912 7.800 1 > 2.127 6.140 7.800 1 > 3.545 6.140 7.800 1 > 4.254 4.912 7.800 1 > 5.672 4.912 7.800 1 > 6.381 6.140 7.800 1 > 7.799 6.140 7.800 1 > 8.508 4.912 7.800 1 > 9.926 4.912 7.800 1 > 10.635 6.140 7.800 1 > 12.053 6.140 7.800 1 > 12.762 4.912 7.800 1 > 14.180 4.912 7.800 1 > 14.889 6.140 7.800 1 > 16.307 6.140 7.800 1 > 0.000 7.368 7.800 1 > 1.418 7.368 7.800 1 > 2.127 8.596 7.800 1 > 3.545 8.596 7.800 1 > 4.254 7.368 7.800 1 > 5.672 7.368 7.800 1 > 6.381 8.596 7.800 1 > 7.799 8.596 7.800 1 > 8.508 7.368 7.800 1 > 9.926 7.368 7.800 1 > 10.635 8.596 7.800 1 > 12.053 8.596 7.800 1 > 12.762 7.368 7.800 1 > 14.180 7.368 7.800 1 > 14.889 8.596 7.800 1 > 16.307 8.596 7.800 1 > > %endblock AtomicCoordinatesAndAtomicSpecies > > # General variables > > ElectronicTemperature 100 K > MeshCutoff 350. Ry > xc.functional GGA # Exchange-correlation functional > xc.authors PBE > SpinPolarized .false. > SolutionMethod Transiesta > > ================================================== > ================================================== > # SCF variables > > DM.MixSCF1 T > MaxSCFIterations 4000 # Maximum number of SCF iter > DM.MixingWeight 0.2 # New DM amount for next SCF cycle > DM.Tolerance 0.0009 # Tolerance in maximum difference > DM.UseSaveDM true # to use continuation files > DM.NumberPulay 5 > Diag.DivideAndConquer no > Diag.ParallelOverK yes > > ================================================== > ================================================== > # MD variables > > MD.FinalTimeStep 1 > MD.TypeOfRun CG > MD.NumCGsteps 000 > MD.UseSaveXV .true. > > ================================================== > ================================================== > # Output variables > > WriteMullikenPop 1 > WriteBands .true. > SaveRho .true. > SaveDeltaRho .true. > SaveHS .true. > SaveElectrostaticPotential True > SaveTotalPotential no > WriteCoorXmol .true. > WriteMDXmol .true. > WriteMDhistory .false. > WriteEigenvalues yes > > ================================================== > ================================================== > > # Transiesta information > > # GF OPTIONS > TS.ComplexContour.Emin -30.0 eV > TS.ComplexContour.NPoles 03 > TS.ComplexContour.NCircle 30 > TS.ComplexContour.NLine 10 > TS.RealContour.Emin -30.0 eV > TS.RealContour.Emax 20.0 eV > > # BIAS OPTIONS > TS.biasContour.NumPoints 10 > # TS OPTIONS > TS.Voltage 0.000000 eV > > # TBT OPTIONS > TS.TBT.Emin -5.0 eV > TS.TBT.Emax +5.0 eV > TS.TBT.NPoints 100 > TS.TBT.NEigen 3 > TS.TBT.Eta 0.000001 Ry > > # Write hamiltonian > TS.SaveHS .true. > > # LEFT ELECTRODE > TS.HSFileLeft ./elec.arm.TSHS > TS.NumUsedAtomsLeft 64 > TS.BufferAtomsLeft 0 > > # RIGHT ELECTRODE > TS.HSFileRight ./elec.arm.TSHS > TS.NumUsedAtomsRight 64 > TS.BufferAtomsRight 0 > UseSaveData true > > can please anyone help me to know how can i reach convergence knowing > that he SCF iterations reached about 300 iteration without showing any sign > of convergence. > > Thanks in advance > > > > > > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/ > <https://protect-au.mimecast.com/s/7lOJCK1DvKTARVDOHvr_NS?domain=max-centre.eu/> > ) > > > > > -- > > Kind regards Nick > > > > > > > > > -- > > Kind regards Nick > > > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
