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【求助】Transiesta 計(jì)算出錯(cuò)
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大家好,我在計(jì)算 ZnO 納米線的輸運(yùn)性質(zhì)。這是我的輸入文件: #General system descriptors SystemLabel ZnO SystemName Au-ZnO-Au NumberOfSpecies 3 NumberOfAtoms 50 %block ChemicalSpeciesLabel 1 30 Zn 2 8 O 3 79 Au %endblock ChemicalSpeciesLabel #Basis set and KB projectors PAO.BasisSize DZP PAO.EnergyShift 0.02 Ry #Structural information LatticeConstant 1.00 Ang MD.UseStructFile true WriteCoorXmol true WriteMDXmol true #k-point sampling %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 1 0 0.0 0 0 30 0.0 %endblock kgrid_Monkhorst_Pack #Exchange-correlation functionals XC.functional GGA XC.authors PBE #SCF loop MaxSCFIterations 150 DM.MixingWeight 0.05 DM.NumberPulay 5 #Other MeshCutoff 400 Ry SaveHS true SolutionMethod transiesta #Band structure analysis BandLinesScale ReciprocalLatticeVectors %block BandLines 1 0.0 0.0 0.0 \Gamma 20 0.0 0.0 0.5 X %endblock BandLines #DOS %block ProjectedDensityOfStates -10.0 5.0 0.10 151 eV %endblock ProjectedDensityOfStates %block LocalDensityOfStates -6.00 2.00 eV %endblock LocalDensityOfStates COOP.Write true #charge densities and potentials on the grid SaveRho true SaveDeltaRho true SaveElectrostaticPotential true SaveTotalPotential true WriteDenchar true #Relaxation MD.TypeOfRun CG MD.NumCGSteps 0 UseSaveData true WriteMDhistory true %block GeometryConstraints position from 1 to 19 position from -1 to -19 %endblock GeometryConstraints TS.HSFileLeft /home/niu/new/elec/Au.TSHS TS.NumUsedAtomsLeft 19 TS.HSFileRight /home/niu/new/elec/Au.TSHS TS.NumUsedAtomsRight 19 TS.ComplexContour.Emin -50.0 eV TS.ComplexContour.NPoles 03 TS.ComplexContour.NCircle 30 TS.ComplexContour.NLine 10 TS.BiasContour.NumPoints 20 WriteEigenValues true TS.SaveHS true TS.MixH true TS.TBT.NPoints 400 TS.TBT.Emin -1.00 eV TS.TBT.Emax 1.00 eV TS.TBT.OutputRegionData False TS.TBT.NEigen 5 TS.TBT.PDOSFrom 3 TS.TBT.PDOSTo 9 TS.Voltage -1.00 eV 但是計(jì)算中間出現(xiàn)錯(cuò)誤,輸入文件的后半部分是這樣的: Begin LEFT unit cell: 37.7945 0.0000 0.0000 0.0000 37.7945 0.0000 0.0000 0.0000 13.0819 Size: 81225 Efermi: -3.6748994224532205E-002 GF: Spin number -> 1 Got LEFT Electrode GF Done Begin RIGHT unit cell: 37.7945 0.0000 0.0000 0.0000 37.7945 0.0000 0.0000 0.0000 13.0819 Size: 81225 Efermi: 3.6748994224532205E-002 GF: Spin number -> 1 Got RIGHT Electrode GF Done L-ELEC: lastoL: 0 15 30 45 60 75 90 105 120 135 150 165 180 195 210 225 240 255 270 285 R-ELEC: lastoR: 0 15 30 45 60 75 90 105 120 135 150 165 180 195 210 225 240 255 270 285 TRANSIESTA: Initializing lists From SIESTA: Efermi= -3.171 qc0 : 0.000 qcn0 : 419.530 nou,NGL,NGR: 738 285 285 TranSiesta: Qsol,Qtot: 526.113 526.000 1.000 * Maximum dynamic memory allocated = 423 MB siesta: Program's energy decomposition (eV): siesta: Ebs = -3712.819471 siesta: Eions = 56290.310725 siesta: Ena = 2049.915289 siesta: Ekin = 35787.957698 siesta: Enl = -18060.566835 siesta: DEna = 301.485341 siesta: DUscf = 36.453196 siesta: DUext = 0.000000 siesta: Exc = -131533.815024 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -167708.882424 siesta: Etot = -167708.881061 siesta: FreeEng = -167708.881061 transiesta: TSiscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) transiesta: 1 -167708.8824 -167708.8811 -167708.8811 0.0001 -3.1707 timer: Routine,Calls,Time,% = IterSCF 1 0.000 0.00 elaps: Routine,Calls,Wall,% = IterSCF 1 0.000 0.00 timer: Routine,Calls,Time,% = TS 1 3611.599 89.88 elaps: Routine,Calls,Wall,% = TS 1 902.900 89.88 timer: Routine,Calls,Time,% = IterSCF 1 3992.787 99.36 elaps: Routine,Calls,Wall,% = IterSCF 1 998.197 99.36 siesta: E_KS(eV) = -167708.8811 siesta: E_KS - E_eggbox = -167708.8811 rank 0 in job 5 amd_34368 caused collective abort of all ranks exit status of rank 0: killed by signal 9 請(qǐng)問這是什么原因造成的呢?謝謝解答:) |
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木蟲 (著名寫手)
木蟲 (著名寫手)
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你把你的輸入文件里面加上一行 TS.CalcGF F 并且把下面的東西注釋掉 #Band structure analysis BandLinesScale ReciprocalLatticeVectors %block BandLines 1 0.0 0.0 0.0 \Gamma 20 0.0 0.0 0.5 X %endblock BandLines #DOS %block ProjectedDensityOfStates -10.0 5.0 0.10 151 eV %endblock ProjectedDensityOfStates %block LocalDensityOfStates -6.00 2.00 eV %endblock LocalDensityOfStates (這三項(xiàng),尤其是LDOS,能帶,好像不能在算輸運(yùn)的時(shí)候算。因?yàn)樗皇且粋(gè)周期體系了,怎么算能帶。LDOS只有方法是Diagon的時(shí)候能算的。) 還在你的原來那個(gè)目錄計(jì)算?匆幌逻@次行不行。主要是再算一次?吹侥愫孟裼玫氖且呀(jīng)收斂好的*TSDE算的。如果是這樣,這個(gè)TSDE是怎么得到的呢?計(jì)算到這兒,已經(jīng)到了結(jié)尾部分了。 [ Last edited by zhangguangping on 2010-11-18 at 09:11 ] |
木蟲 (著名寫手)
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