Top Page > Browsing

NEGF issues Date: 2020/04/03 05:26 Name: Luca Sementa Dear Developers I am trying to calculate the transmission of NbS2-WSe2 interfaces. For small systems the NEGF converges in few steps also with different basis sets. When the system is the one attached below, the calculation does not converge. I tried by modifying several keywords (NEGF.SCF.Iter.Band, Num.Poles, Mixing.Weight and others) without success. Could you please give me some hints on how to improve the convergence? ----------------------------------------------------------------------------------------------------- System.CurrrentDirectory ./ # default=./ System.Name negf-nbsws level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (0-2) NEGF.filename.hks.l l-lead-graphene.hks NEGF.filename.hks.r l-lead-graphene.hks NEGF.tran.SCF.skip off NEGF.Num.Poles 150 # defalut=150 NEGF.scf.Kgrid 10 1 # defalut=1 1 NEGF.bias.voltage 0.0 # default=0.0 (eV) NEGF.bias.neq.im.energy 0.01 # default=0.01 (eV) NEGF.bias.neq.energy.step 0.02 # default=0.02 (eV) Dos.fileout off # on|off, default=off NEGF.Dos.energyrange -10.0 10.0 5.0e-3 #default=-10.0 10.0 5.0e-3 (eV) NEGF.Dos.energy.div 600 # default=200 NEGF.Dos.Kgrid 15 1 # default=1 1 NEGF.SCF.Iter.Band 5 # # Transmission & Eigen Channel # NEGF.tran.Analysis on # default on NEGF.tran.energydiv 600 # default=200 NEGF.tran.energyrange -15.0 15.0 1.0e-3 # default=-10.0 10.0 1.0e-3 (eV) NEGF.tran.Kgrid 20 1 # default= 1 1 NEGF.tran.Channel off # default on NEGF.Channel.Nkpoint 1 # default=1 <NEGF.Channel.kpoint 0.0 0.0 NEGF.Channel.kpoint> # default 0.0 0.0 NEGF.Channel.Nenergy 1 # default=1 <NEGF.Channel.energy 0.0 NEGF.Channel.energy> # default 0.0 NEGF.Channel.Num 5 # defualt=5(for collinear), 10(for Non-collinear) # # Definition of Atomic Species # Species.Number 4 <Definition.of.Atomic.Species W W7.0-s3p2d W_PBE19 Nb Nb7.0-s3p2d Nb_PBE19 S S7.0-s2p2d S_PBE19 Se Se7.0-s3p2d Se_PBE19 Definition.of.Atomic.Species> DATA.PATH /DFT_DATA19/ # # Atoms # Atoms.Number 96 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates 1 Nb 10.92924060 0.00000000 0.00000000 6.5 6.5 2 S 11.84001065 1.57750000 1.59315000 3.0 3.0 3 S 11.84001065 1.57750000 -1.59315000 3.0 3.0 4 Nb 13.66155074 1.57750000 0.00000000 6.5 6.5 5 S 14.57232079 0.00000000 1.59315000 3.0 3.0 6 S 14.57232079 0.00000000 -1.59315000 3.0 3.0 7 Nb 16.39386089 0.00000000 0.00000000 6.5 6.5 8 S 17.30463094 1.57750000 1.59315000 3.0 3.0 9 S 17.30463094 1.57750000 -1.59315000 3.0 3.0 10 Nb 19.12617104 1.57750000 0.00000000 6.5 6.5 11 S 20.03694109 0.00000000 1.59315000 3.0 3.0 12 S 20.03694109 0.00000000 -1.59315000 3.0 3.0 13 Nb 21.85848119 0.00000000 0.00000000 6.5 6.5 14 S 22.76925124 1.57750000 1.59315000 3.0 3.0 15 S 22.76925124 1.57750000 -1.59315000 3.0 3.0 16 Nb 24.59079134 1.57750000 0.00000000 6.5 6.5 17 S 25.50156139 0.00000000 1.59315000 3.0 3.0 18 S 25.50156139 0.00000000 -1.59315000 3.0 3.0 19 Nb 27.32310149 0.00000000 0.00000000 6.5 6.5 20 S 28.23387154 1.57750000 1.59315000 3.0 3.0 21 S 28.23387154 1.57750000 -1.59315000 3.0 3.0 22 Nb 30.05541164 1.57750000 0.00000000 6.5 6.5 23 S 30.96618169 0.00000000 1.59315000 3.0 3.0 24 S 30.96618169 0.00000000 -1.59315000 3.0 3.0 25 W 32.78772179 0.00000000 0.00000000 6.0 6.0 26 Se 33.69849184 1.57750000 1.59315000 3.0 3.0 27 Se 33.69849184 1.57750000 -1.59315000 3.0 3.0 28 W 35.52003194 1.57750000 0.00000000 6.0 6.0 29 Se 36.43080199 0.00000000 1.59315000 3.0 3.0 30 Se 36.43080199 0.00000000 -1.59315000 3.0 3.0 31 W 38.25234209 0.00000000 0.00000000 6.0 6.0 32 Se 39.16311214 1.57750000 1.59315000 3.0 3.0 33 Se 39.16311214 1.57750000 -1.59315000 3.0 3.0 34 W 40.98465223 1.57750000 0.00000000 6.0 6.0 35 Se 41.89542229 0.00000000 1.59315000 3.0 3.0 36 Se 41.89542229 0.00000000 -1.59315000 3.0 3.0 37 W 43.71696238 0.00000000 0.00000000 6.0 6.0 38 Se 44.62773243 1.57750000 1.59315000 3.0 3.0 39 Se 44.62773243 1.57750000 -1.59315000 3.0 3.0 40 W 46.44927253 1.57750000 0.00000000 6.0 6.0 41 Se 47.36004258 0.00000000 1.59315000 3.0 3.0 42 Se 47.36004258 0.00000000 -1.59315000 3.0 3.0 43 W 49.18158268 0.00000000 0.00000000 6.0 6.0 44 Se 50.09235273 1.57750000 1.59315000 3.0 3.0 45 Se 50.09235273 1.57750000 -1.59315000 3.0 3.0 46 W 51.91389283 1.57750000 0.00000000 6.0 6.0 47 Se 52.82466288 0.00000000 1.59315000 3.0 3.0 48 Se 52.82466288 0.00000000 -1.59315000 3.0 3.0 49 W 54.64620298 0.00000000 0.00000000 6.0 6.0 50 Se 55.55697303 1.57750000 1.59315000 3.0 3.0 51 Se 55.55697303 1.57750000 -1.59315000 3.0 3.0 52 W 57.37851313 1.57750000 0.00000000 6.0 6.0 53 Se 58.28928318 0.00000000 1.59315000 3.0 3.0 54 Se 58.28928318 0.00000000 -1.59315000 3.0 3.0 55 W 60.11082328 0.00000000 0.00000000 6.0 6.0 56 Se 61.02159333 1.57750000 1.59315000 3.0 3.0 57 Se 61.02159333 1.57750000 -1.59315000 3.0 3.0 58 W 62.84313343 1.57750000 0.00000000 6.0 6.0 59 Se 63.75390348 0.00000000 1.59315000 3.0 3.0 60 Se 63.75390348 0.00000000 -1.59315000 3.0 3.0 61 W 65.57544358 0.00000000 0.00000000 6.0 6.0 62 Se 66.48621363 1.57750000 1.59315000 3.0 3.0 63 Se 66.48621363 1.57750000 -1.59315000 3.0 3.0 64 W 68.30775372 1.57750000 0.00000000 6.0 6.0 65 Se 69.21852377 0.00000000 1.59315000 3.0 3.0 66 Se 69.21852377 0.00000000 -1.59315000 3.0 3.0 67 W 71.04006387 0.00000000 0.00000000 6.0 6.0 68 Se 71.95083392 1.57750000 1.59315000 3.0 3.0 69 Se 71.95083392 1.57750000 -1.59315000 3.0 3.0 70 W 73.77237402 1.57750000 0.00000000 6.0 6.0 71 Se 74.68314407 0.00000000 1.59315000 3.0 3.0 72 Se 74.68314407 0.00000000 -1.59315000 3.0 3.0 73 Nb 76.50468417 0.00000000 0.00000000 6.5 6.5 74 S 77.41545422 1.57750000 1.59315000 3.0 3.0 75 S 77.41545422 1.57750000 -1.59315000 3.0 3.0 76 Nb 79.23699432 1.57750000 0.00000000 6.5 6.5 77 S 80.14776437 0.00000000 1.59315000 3.0 3.0 78 S 80.14776437 0.00000000 -1.59315000 3.0 3.0 79 Nb 81.96930447 0.00000000 0.00000000 6.5 6.5 80 S 82.88007452 1.57750000 1.59315000 3.0 3.0 81 S 82.88007452 1.57750000 -1.59315000 3.0 3.0 82 Nb 84.70161462 1.57750000 0.00000000 6.5 6.5 83 S 85.61238467 0.00000000 1.59315000 3.0 3.0 84 S 85.61238467 0.00000000 -1.59315000 3.0 3.0 85 Nb 87.43392477 0.00000000 0.00000000 6.5 6.5 86 S 88.34469482 1.57750000 1.59315000 3.0 3.0 87 S 88.34469482 1.57750000 -1.59315000 3.0 3.0 88 Nb 90.16623492 1.57750000 0.00000000 6.5 6.5 89 S 91.07700497 0.00000000 1.59315000 3.0 3.0 90 S 91.07700497 0.00000000 -1.59315000 3.0 3.0 91 Nb 92.89854507 0.00000000 0.00000000 6.5 6.5 92 S 93.80931512 1.57750000 1.59315000 3.0 3.0 93 S 93.80931512 1.57750000 -1.59315000 3.0 3.0 94 Nb 95.63085521 1.57750000 0.00000000 6.5 6.5 95 S 96.54162526 0.00000000 1.59315000 3.0 3.0 96 S 96.54162526 0.00000000 -1.59315000 3.0 3.0 Atoms.SpeciesAndCoordinates> ##Device unit cell or scattering reagion ? #Atoms.UnitVectors.Unit Ang # Ang|AU #<Atoms.UnitVectors # 92.4094818960 0.0000000000 0.0000000000 # 0.0000000000 3.3302451750 0.0000000000 # 0.0000000000 0.0000000000 15.0000000000 #Atoms.UnitVectors> # # Lead-Left # LeftLeadAtoms.Number 12 <LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang. 1 Nb 0.00000000 0.00000000 0.00000000 6.5 6.5 2 S 0.91077005 1.57750000 1.59315000 3.0 3.0 3 S 0.91077005 1.57750000 -1.59315000 3.0 3.0 4 Nb 2.73231015 1.57750000 0.00000000 6.5 6.5 5 S 3.64308020 0.00000000 1.59315000 3.0 3.0 6 S 3.64308020 0.00000000 -1.59315000 3.0 3.0 7 Nb 5.46462030 0.00000000 0.00000000 6.5 6.5 8 S 6.37539035 1.57750000 1.59315000 3.0 3.0 9 S 6.37539035 1.57750000 -1.59315000 3.0 3.0 10 Nb 8.19693045 1.57750000 0.00000000 6.5 6.5 11 S 9.10770050 0.00000000 1.59315000 3.0 3.0 12 S 9.10770050 0.00000000 -1.59315000 3.0 3.0 LeftLeadAtoms.SpeciesAndCoordinates> # # Lead-Right # RightLeadAtoms.Number 12 <RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang. 1 Nb 98.36316536 0.00000000 0.00000000 6.5 6.5 2 S 99.27393541 1.57750000 1.59315000 3.0 3.0 3 S 99.27393541 1.57750000 -1.59315000 3.0 3.0 4 Nb 101.09547551 1.57750000 0.00000000 6.5 6.5 5 S 102.00624556 0.00000000 1.59315000 3.0 3.0 6 S 102.00624556 0.00000000 -1.59315000 3.0 3.0 7 Nb 103.82778566 0.00000000 0.00000000 6.5 6.5 8 S 104.73855571 1.57750000 1.59315000 3.0 3.0 9 S 104.73855571 1.57750000 -1.59315000 3.0 3.0 10 Nb 106.56009581 1.57750000 0.00000000 6.5 6.5 11 S 107.47086586 0.00000000 1.59315000 3.0 3.0 12 S 107.47086586 0.00000000 -1.59315000 3.0 3.0 RightLeadAtoms.SpeciesAndCoordinates> # # SCF or Electronic System # scf.restart off scf.system.charge 0.0 scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 200.0 # default=150 (Ry) scf.maxIter 500 # default=40 scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 10 10 1 # means n1 x n2 x n3 scf.Mixing.Type Rmm-Diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.005 # default=0.001 scf.Max.Mixing.Weight 0.010 # default=0.40 scf.Mixing.History 50 # default=5 scf.Mixing.StartPulay 20 # default=6 scf.Mixing.EveryPulay 1 # default=6 scf.criterion 1.0e-05 # default=1.0e-6 (Hartree) --------------------------------------------------------------------------------- Luca

Page: [1]