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<mailto:nickpap...@gmail.com> Sent: Tuesday, 16 June 2020 11:35 PM To: El-abed Haidar<mailto:ehai2...@uni.sydney.edu.au> Cc: siesta-l<mailto: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<mailto: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<mailto:ehai2...@uni.sydney.edu.au> Sent: Tuesday, 16 June 2020 10:43 PM To: Nick Papior<mailto:nickpap...@gmail.com>; siesta-l<mailto: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<mailto:nickpap...@gmail.com> Sent: Tuesday, 16 June 2020 4:41 PM To: siesta-l<mailto:siesta-l@uam.es>; El-abed Haidar<mailto: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<mailto: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<mailto: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<mailto:rayanroro321...@gmail.com> Sent: Monday, 15 June 2020 6:04 AM To: siesta-l@uam.es<mailto: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
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
