[Smeagol-discuss] Strange transmission
Ivan Rungger
runggeri at tcd.ie
Tue Apr 8 14:50:42 IST 2008
Dear Xiaonhong,
I checked your input file and there were indeed a few problems. I send
you an updated file, for both leads and scattering region, together with
the .TRC I obtained when running this test system. A note: this is an
insulating 1-dimensional system, so that the screening is not very good.
Your results will therefore depend on the length of the unit cell for
the scattering region. This also causes some charge loss. Therefore also
the TRC will depend on the length of the unit cell.
I changed a few things, the main problem however was that you set the
HartreeLeadsBottom in units of Ry, whereas this should be eV, because
the Pot.exe file output for the potential is in eV.
Regarding the convergence: in the current smeagol distribution version
there is a problem when starting the pulay mixing scheme, this causes
convergence problems. This has been fixed, and a new version will be
distributed where this is fixed in some time. For now if you have
convergence problems you might use linear mixing, i.e. set the number of
Pulay steps to 1, at least for the first part of the calculation until
the deltaDM is reasonably small, then you can switch on Pulay mixing. In
your case the convergence problems were mainly caused by the fact that
the HartreeLeadsBottom was wrong. In fact if there are some errors in
the input file usually the convergence is not good.
Cheers,
Ivan
XIAOHONG ZHENG wrote:
> Dear Ivan,
>
> Thank you for your suggestion. I insert 8 more atoms into the
> scattering region on the two sides. The transmission is better now.
> But still there are some problems. Especially, the density matrix does
> not converge. I repeated the calculations with different
> DM.MixingWeight. Every time, it did not converge and the transmission
> is different. The input file and the converging information is pasted
> here while the transmission is sent by an attachment. Could you have a
> look into it, please?
>
> input file:
> =================================================================
> SystemName benzene
> SystemLabel benzene
>
> NumberOfAtoms 30
> NumberOfSpecies 2
>
> %block ChemicalSpeciesLabel
> 1 6 C
> 2 1 H
> %endblock ChemicalSpeciesLabel
>
> PAO.BasisSize SZP
> PAO.EnergyShift 300 meV
>
> LatticeConstant 1.0 Bohr
> %block LatticeVectors
> 27.00 0.000 0.000
> 0.000 18.00 0.000
> 0.000 0.000 56.2535
> %endblock LatticeVectors
>
>
> MeshCutoff 40.0 Ry
>
> MaxSCFIterations 80
> DM.MixingWeight 0.1
> DM.NumberPulay 1
> DM.Tolerance 1.d-6
> DM.UseSaveDM F
>
> SolutionMethod diagon
> ElectronicTemperature 25 meV
>
> MD.TypeOfRun cg
> MD.NumCGsteps 0
> MD.MaxCGDispl 0.1 Ang
> MD.MaxForceTol 0.04 eV/Ang
>
> AtomicCoordinatesFormat Bohr
> %block AtomicCoordinatesAndAtomicSpecies
> 13.5000000 9.00000 0.00000000 1
> 13.5000000 9.00000 2.28590470 1
> 13.5000000 9.00000 4.86715480 1
> 13.5000000 9.00000 7.15333470 1
> 13.5000000 9.00000 9.73604030 1
> 13.5000000 9.00000 12.02204100 1
> 13.5000000 9.00000 14.60290250 1
> 13.5000000 9.00000 16.88907190 1
> 13.5000000 9.00000 19.47000000 1
> 13.5000000 9.00000 21.75318770 1
> 13.5000000 9.00000 24.41991040 1
> 15.8180875 9.00000 26.18780090 1
> 17.5680899 9.00000 24.61085210 2
> 11.1817067 9.00000 25.68727470 1
> 9.4320393 9.00000 24.60998160 2
> 15.8183374 9.00000 28.31488420 1
> 17.5682682 9.00000 29.39133060 2
> 11.1829912 9.00000 28.31473760 1
> 9.4318671 9.00000 29.39117500 2
> 13.5000000 9.00000 29.58468970 1
> 13.5000000 9.00000 32.25399430 1
> 13.5000000 9.00000 34.53707160 1
> 13.5000000 9.00000 37.07856538 1
> 13.5000000 9.00000 39.36447008 1
> 13.5000000 9.00000 41.94572018 1
> 13.5000000 9.00000 44.23190008 1
> 13.5000000 9.00000 46.81460568 1
> 13.5000000 9.00000 49.10060638 1
> 13.5000000 9.00000 51.68146788 1
> 13.5000000 9.00000 53.96763728 1
> %endblock AtomicCoordinatesAndAtomicSpecies
>
> SaveElectrostaticPotential T
>
> %block kgrid_Monkhorst_Pack
> 1 0 0 0.0
> 0 1 0 0.0
> 0 0 2 0.0
> %endblock kgrid_Monkhorst_Pack
>
> EMTransport T
> InitTransport T
> NEnergReal 1000
> NEnergImCircle 400
> NEnergImLine 100
> NPoles 20
> TrCoefficients T
> UseLeadsGF F
>
> HartreeLeadsLeft 0.000000000 Bohr
> HartreeLeadsRight 17.60856538 Bohr
> HartreeLeadsBottom -0.700000000000 Ry
>
> VInitial 0.00 eV
> VFinal 0.10 eV
> NIVPoints 1
> InitTransmRange -8.436770000 eV
> FinalTransmRange -4.43677000 eV
> NTransmPoints 400
>
> The converging information:
> DM.MixingWeight = 0.2
> =================================================================
> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
> siesta: 1 -4227.3725 -4005.3329 -4005.3329
> 1.5146 0.0000
> timer: Routine,Calls,Time,% = IterSCF 1 308.300 99.56
> siesta: 2 -7543.2057 -3514.6466 -3514.6466
> 6.4490 0.0000
> siesta: 3 3198.2436 4465.6178 4465.6178
> 28.0857 0.0000
> siesta: 4 -3983.1694 -3844.9989 -3844.9989
> 4.6522 0.0000
> siesta: 5 -3825.0191 -3873.8132 -3873.8132
> 3.6673 0.0000
> siesta: 6 -4064.7821 -3908.9941 -3908.9941
> 3.6093 0.0000
> siesta: 7 -3886.5341 -3931.9508 -3931.9508
> 3.2275 0.0000
> siesta: 8 -4062.9256 -3996.7554 -3996.7554
> 2.2184 0.0000
> siesta: 9 -4012.2556 -4034.4161 -4034.4161
> 0.9899 0.0000
> siesta: 10 -4059.0849 -4042.5946 -4042.5946
> 0.5201 0.0000
> siesta: 11 -4026.0745 -4040.8760 -4040.8760
> 0.4970 0.0000
> siesta: 12 -4059.4396 -4042.2673 -4042.2673
> 0.5150 0.0000
> siesta: 13 -4025.4239 -4040.5512 -4040.5512
> 0.5106 0.0000
> siesta: 14 -4059.5614 -4042.0593 -4042.0593
> 0.5198 0.0000
> siesta: 15 -4025.1937 -4040.4159 -4040.4159
> 0.5165 0.0000
> siesta: 16 -4059.6145 -4041.9762 -4041.9762
> 0.5213 0.0000
> siesta: 17 -4025.0902 -4040.3560 -4040.3560
> 0.5196 0.0000
> siesta: 18 -4059.6450 -4041.9412 -4041.9412
> 0.5220 0.0000
> siesta: 19 -4025.0423 -4040.3308 -4040.3308
> 0.5211 0.0000
> siesta: 20 -4059.6634 -4041.9272 -4041.9272
> 0.5223 0.0000
> siesta: 21 -4025.0199 -4040.3207 -4040.3207
> 0.5220 0.0000
> siesta: 22 -4059.6746 -4041.9221 -4041.9221
> 0.5225 0.0000
> siesta: 23 -4025.0096 -4040.3172 -4040.3172
> 0.5224 0.0000
> siesta: 24 -4059.6816 -4041.9207 -4041.9207
> 0.5226 0.0000
> siesta: 25 -4025.0047 -4040.3163 -4040.3163
> 0.5226 0.0000
> siesta: 26 -4059.6860 -4041.9206 -4041.9206
> 0.5227 0.0000
> siesta: 27 -4025.0025 -4040.3164 -4040.3164
> 0.5227 0.0000
> siesta: 28 -4059.6887 -4041.9210 -4041.9210
> 0.5228 0.0000
> siesta: 29 -4025.0015 -4040.3168 -4040.3168
> 0.5228 0.0000
> siesta: 30 -4059.6904 -4041.9213 -4041.9213
> 0.5228 0.0000
> siesta: 31 -4025.0010 -4040.3171 -4040.3171
> 0.5228 0.0000
> siesta: 32 -4059.6915 -4041.9217 -4041.9217
> 0.5228 0.0000
> siesta: 33 -4025.0008 -4040.3174 -4040.3174
> 0.5229 0.0000
> siesta: 34 -4059.6922 -4041.9220 -4041.9220
> 0.5228 0.0000
> siesta: 35 -4025.0007 -4040.3176 -4040.3176
> 0.5229 0.0000
> siesta: 36 -4059.6927 -4041.9222 -4041.9222
> 0.5229 0.0000
> siesta: 37 -4025.0006 -4040.3178 -4040.3178
> 0.5229 0.0000
> siesta: 38 -4059.6929 -4041.9223 -4041.9223
> 0.5229 0.0000
> siesta: 39 -4025.0006 -4040.3179 -4040.3179
> 0.5229 0.0000
> siesta: 40 -4059.6931 -4041.9224 -4041.9224
> 0.5229 0.0000
> siesta: 41 -4025.0006 -4040.3180 -4040.3180
> 0.5229 0.0000
> siesta: 42 -4059.6932 -4041.9224 -4041.9224
> 0.5229 0.0000
> siesta: 43 -4025.0006 -4040.3180 -4040.3180
> 0.5229 0.0000
> siesta: 44 -4059.6933 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 45 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 46 -4059.6933 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 47 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 48 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 49 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 50 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 51 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 52 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 53 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 54 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 55 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 56 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 57 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 58 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 59 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 60 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 61 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 62 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 63 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 64 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 65 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 66 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 67 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 68 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 69 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 70 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 71 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 72 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 73 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 74 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 75 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 76 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 77 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
> siesta: 78 -4059.6934 -4041.9225 -4041.9225
> 0.5229 0.0000
> siesta: 79 -4025.0006 -4040.3181 -4040.3181
> 0.5229 0.0000
>
>
> DM.MixingWeight = 0.1
> =================================================================
> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
> siesta: 1 -4227.3725 -4005.3329 -4005.3329
> 1.5146 0.0000
> timer: Routine,Calls,Time,% = IterSCF 1 280.810 99.65
> siesta: 2 -7543.2057 -3514.6466 -3514.6466
> 6.4490 0.0000
> siesta: 3 4477.0713 4465.6178 4465.6178
> 28.0857 0.0000
> siesta: 4 1275.1669 1588.6792 1588.6792
> 23.1953 0.0000
> siesta: 5 -2822.0117 -2284.4926 -2284.4926
> 13.0474 0.0000
> siesta: 6 -3798.4137 -3837.4175 -3837.4175
> 4.2451 0.0000
> siesta: 7 -4030.8252 -4040.7285 -4040.7285
> 0.6530 0.0000
> siesta: 8 -4049.6215 -4045.2726 -4045.2726
> 0.4870 0.0000
> siesta: 9 -4040.0791 -4045.0711 -4045.0711
> 0.3367 0.0000
> siesta: 10 -4052.4265 -4046.0065 -4046.0065
> 0.3171 0.0000
> siesta: 11 -4034.1083 -4043.1146 -4043.1146
> 0.3649 0.0000
> siesta: 12 -4053.2498 -4045.2646 -4045.2646
> 0.3059 0.0000
> siesta: 13 -4035.0265 -4043.2948 -4043.2948
> 0.3019 0.0000
> siesta: 14 -4053.9650 -4044.9502 -4044.9502
> 0.2845 0.0000
> siesta: 15 -4033.0496 -4042.4277 -4042.4277
> 0.3518 0.0000
> siesta: 16 -4054.0878 -4044.5327 -4044.5327
> 0.3172 0.0000
> siesta: 17 -4032.7967 -4042.2354 -4042.2354
> 0.3429 0.0000
> siesta: 18 -4054.1963 -4044.3069 -4044.3069
> 0.3308 0.0000
> siesta: 19 -4032.3546 -4041.9909 -4041.9909
> 0.3479 0.0000
> siesta: 20 -4054.2428 -4044.1407 -4044.1407
> 0.3405 0.0000
> siesta: 21 -4032.1060 -4041.8394 -4041.8394
> 0.3498 0.0000
> siesta: 22 -4054.2643 -4044.0305 -4044.0305
> 0.3461 0.0000
> siesta: 23 -4031.9408 -4041.7347 -4041.7347
> 0.3514 0.0000
> siesta: 24 -4054.2734 -4043.9569 -4043.9569
> 0.3494 0.0000
> siesta: 25 -4031.8317 -4041.6629 -4041.6629
> 0.3526 0.0000
> siesta: 26 -4054.2771 -4043.9077 -4043.9077
> 0.3513 0.0000
> siesta: 27 -4031.7590 -4041.6139 -4041.6139
> 0.3534 0.0000
> ......
> siesta: 54 -4054.2912 -4043.8096 -4043.8096
> 0.3552 0.0000
> siesta: 55 -4031.6024 -4041.5101 -4041.5101
> 0.3553 0.0000
> siesta: 56 -4054.2917 -4043.8096 -4043.8096
> 0.3552 0.0000
> siesta: 57 -4031.6021 -4041.5101 -4041.5101
> 0.3553 0.0000
> siesta: 58 -4054.2921 -4043.8097 -4043.8097
> 0.3552 0.0000
> siesta: 59 -4031.6019 -4041.5101 -4041.5101
> 0.3553 0.0000
> siesta: 60 -4054.2924 -4043.8098 -4043.8098
> 0.3553 0.0000
> siesta: 61 -4031.6017 -4041.5101 -4041.5101
> 0.3553 0.0000
> siesta: 62 -4054.2927 -4043.8098 -4043.8098
> 0.3553 0.0000
> siesta: 63 -4031.6015 -4041.5101 -4041.5101
> 0.3553 0.0000
> siesta: 64 -4054.2929 -4043.8099 -4043.8099
> 0.3553 0.0000
> siesta: 65 -4031.6014 -4041.5101 -4041.5101
> 0.3553 0.0000
> siesta: 66 -4054.2931 -4043.8099 -4043.8099
> 0.3553 0.0000
> siesta: 67 -4031.6013 -4041.5102 -4041.5102
> 0.3553 0.0000
> siesta: 68 -4054.2932 -4043.8100 -4043.8100
> 0.3553 0.0000
> siesta: 69 -4031.6013 -4041.5102 -4041.5102
> 0.3553 0.0000
> siesta: 70 -4054.2933 -4043.8100 -4043.8100
> 0.3553 0.0000
> siesta: 71 -4031.6013 -4041.5102 -4041.5102
> 0.3553 0.0000
> siesta: 72 -4054.2935 -4043.8101 -4043.8101
> 0.3553 0.0000
> siesta: 73 -4031.6013 -4041.5103 -4041.5103
> 0.3553 0.0000
> siesta: 74 -4054.2935 -4043.8101 -4043.8101
> 0.3553 0.0000
> siesta: 75 -4031.6012 -4041.5103 -4041.5103
> 0.3553 0.0000
> siesta: 76 -4054.2936 -4043.8102 -4043.8102
> 0.3553 0.0000
> siesta: 77 -4031.6012 -4041.5103 -4041.5103
> 0.3553 0.0000
> siesta: 78 -4054.2937 -4043.8102 -4043.8102
> 0.3553 0.0000
> siesta: 79 -4031.6012 -4041.5103 -4041.5103
> 0.3553 0.0000
>
> DM.MixingWeight = 0.01
> =================================================================
> siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
> siesta: 1 -4227.3725 -4005.3329 -4005.3329
> 1.5146 0.0000
> timer: Routine,Calls,Time,% = IterSCF 1 309.150 99.56
> siesta: 2 -7543.2057 -3514.6466 -3514.6466
> 6.4490 0.0000
> siesta: 3 4477.0060 4465.6178 4465.6178
> 28.0857 0.0000
> siesta: 4 4373.2234 4360.1435 4360.1435
> 27.7535 0.0000
> siesta: 5 4245.4590 4230.5163 4230.5163
> 27.4107 0.0000
> siesta: 6 4087.7708 4070.9341 4070.9341
> 27.0528 0.0000
> siesta: 7 3893.9234 3875.4444 3875.4444
> 26.6747 0.0000
> siesta: 8 3659.0988 3639.6043 3639.6043
> 26.2707 0.0000
> siesta: 9 3385.2005 3362.7484 3362.7484
> 25.8360 0.0000
> siesta: 10 3047.8454 3025.5322 3025.5322
> 25.3582 0.0000
> siesta: 11 2658.7850 2644.9828 2644.9828
> 24.8195 0.0000
> siesta: 12 2325.7499 2317.3861 2317.3861
> 24.3060 0.0000
> siesta: 13 2034.9402 2031.7042 2031.7042
> 23.8099 0.0000
> siesta: 14 1804.8305 1805.3256 1805.3256
> 23.3543 0.0000
> siesta: 15 1775.6551 1639.1566 1639.1566
> 22.9507 0.0000
> siesta: 16 5814.0229 5690.6438 5690.6438
> 28.9349 0.0000
> siesta: 17 8619.8755 8832.8441 8832.8441
> 30.6452 0.0000
> siesta: 18 4591.3050 4835.5268 4835.5268
> 25.7401 0.0000
> siesta: 19 1682.5619 1749.5589 1749.5589
> 22.2170 0.0000
> siesta: 20 1135.6760 1191.9123 1191.9123
> 21.3383 0.0000
> siesta: 21 188.2386 235.4582 235.4582
> 19.9248 0.0000
> siesta: 22 -762.1576 -734.4629 -734.4629
> 17.5510 0.0000
> siesta: 23 -1250.9626 -1211.6215 -1211.6215
> 16.2802 0.0000
> siesta: 24 -1979.4178 -1955.8973 -1955.8973
> 14.1220 0.0000
> siesta: 25 -2362.1518 -2311.4056 -2311.4056
> 12.8877 0.0000
> siesta: 26 -3134.0363 -3098.0941 -3098.0941
> 9.6859 0.0000
> siesta: 27 -3521.5369 -3489.0820 -3489.0820
> 7.8640 0.0000
> siesta: 28 -3776.3337 -3773.0503 -3773.0503
> 5.7232 0.0000
> siesta: 29 -3801.3239 -3798.2185 -3798.2185
> 5.4582 0.0000
> siesta: 30 -3832.8755 -3822.4495 -3822.4495
> 5.1865 0.0000
> siesta: 31 -3911.1420 -3892.5369 -3892.5369
> 4.3499 0.0000
> siesta: 32 -3994.7434 -3990.1925 -3990.1925
> 2.4226 0.0000
> siesta: 33 -4012.8782 -4006.4445 -4006.4445
> 2.0267 0.0000
> siesta: 34 -4023.4144 -4022.6821 -4022.6821
> 1.5621 0.0000
> siesta: 35 -4025.7546 -4025.1959 -4025.1959
> 1.4763 0.0000
> siesta: 36 -4027.7782 -4027.2589 -4027.2589
> 1.4167 0.0000
> ......
> siesta: 132 -4044.9191 -4044.9423 -4044.9423
> 0.0990 0.0000
> siesta: 133 -4044.9040 -4044.9267 -4044.9267
> 0.0972 0.0000
> siesta: 134 -4044.8892 -4044.9113 -4044.9113
> 0.0955 0.0000
> siesta: 135 -4044.8744 -4044.8961 -4044.8961
> 0.0938 0.0000
> siesta: 136 -4044.8600 -4044.8812 -4044.8812
> 0.0921 0.0000
> siesta: 137 -4044.8457 -4044.8665 -4044.8665
> 0.0905 0.0000
> siesta: 138 -4044.8316 -4044.8519 -4044.8519
> 0.0889 0.0000
> siesta: 139 -4044.8178 -4044.8376 -4044.8376
> 0.0873 0.0000
> siesta: 140 -4044.8042 -4044.8236 -4044.8236
> 0.0858 0.0000
> siesta: 141 -4044.7907 -4044.8097 -4044.8097
> 0.0843 0.0000
> siesta: 142 -4044.7775 -4044.7961 -4044.7961
> 0.0828 0.0000
> siesta: 143 -4044.7643 -4044.7825 -4044.7825
> 0.0813 0.0000
> siesta: 144 -4044.7515 -4044.7692 -4044.7692
> 0.0799 0.0000
> siesta: 145 -4044.7388 -4044.7562 -4044.7562
> 0.0785 0.0000
> siesta: 146 -4044.7263 -4044.7433 -4044.7433
> 0.0771 0.0000
> siesta: 147 -4044.7140 -4044.7306 -4044.7306
> 0.0758 0.0000
> siesta: 148 -4044.7019 -4044.7182 -4044.7182
> 0.0745 0.0000
> siesta: 149 -4044.6899 -4044.7059 -4044.7059
> 0.0732 0.0000
> siesta: 150 -4044.6782 -4044.6938 -4044.6938
> 0.0719 0.0000
> siesta: 151 -4044.6666 -4044.6819 -4044.6819
> 0.0706 0.0000
> siesta: 152 -4044.6552 -4044.6701 -4044.6701
> 0.0694 0.0000
> siesta: 153 -4044.6439 -4044.6586 -4044.6586
> 0.0682 0.0000
> siesta: 154 -4044.6328 -4044.6472 -4044.6472
> 0.0670 0.0000
> siesta: 155 -4044.6219 -4044.6360 -4044.6360
> 0.0659 0.0000
> siesta: 156 -4044.6112 -4044.6250 -4044.6250
> 0.0647 0.0000
> siesta: 157 -4044.6006 -4044.6141 -4044.6141
> 0.0636 0.0000
> siesta: 158 -4044.5902 -4044.6035 -4044.6035
> 0.0625 0.0000
> siesta: 159 -4044.5801 -4044.5930 -4044.5930
> 0.0614 0.0000
>
> We can see that for DM.MixingWeight = 0.2 or 0.1, dDmax does not go to
> the DM.Tolerance, but stays at a fixed value, not decreasing, not
> increasing. If I use 0.01, then it decrease very slowly. However, if
> we set "EMTransport F" and do a general siesta calculation, it
> converges very well and very fast. Do you know why, please?
>
> Sincerely,
> Xiaohong
>
>
> Ivan Rungger wrote:
>> Dear Xiaonhong,
>>
>> I went through your input file, there is a problem in the atomic
>> coordinates. In smeagol you need one slice of leads on each side of the
>> scattering region, you only add 4 c atoms on each end, but you have to
>> add at least 8.
>>
>> Cheers,
>>
>> Ivan
>>
>>
>> XIAOHONG ZHENG wrote:
>>
>>> Hello, Dear All,
>>>
>>> I am trying a simple system to get familiar with Smeagol. This
>>> system is
>>> a benzene molecule connected to a carbon atomic chain. I compared the
>>> result of smeagol with that of TranSIESTAC.
>>>
>>> The transmission for the lead ( an infinite lead) is perfect except
>>> for
>>> a small shift of the Fermi energy. Both of these two methods give the
>>> same results. However, the transmission for the chain/benzene/chain
>>> system is totally different. I know the result of the TranSIESTAC is
>>> right since I use another method and also I get this figure. I think
>>> there must be some mistakes in my input file for the scattering region.
>>> I checked for several times but I cannot find where is the mistake. I
>>> have attached the input files and the figures to this email. Could you
>>> help me to have a look into it and show me what's wrong in it, please?
>>>
>>> Thank you very much!
>>>
>>> Sincerely,
>>> Xiaohong
>>>
>>
>>
>>
>
--
=================================================
Ivan Rungger,
School of Physics,
Trinity College Dublin,
Dublin 2, IRELAND
Phone: +353-1-6088454
Email: runggeri at tcd.ie
=================================================
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