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[求助] siesta计算得到介电函数虚部后如何得到实部？

通过siesta计算出了介电函数的虚部，如何由虚部得到实部呢？看文献说用K-K关系得到，这个关系式可以从书上和文献上很容易找到，但是挺复杂的，不能直接算出来，要怎样才能算出实部呢？有没有可以用的小程序转换？感谢大家了。

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1楼 2015-09-25 22:33:40

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8楼: Originally posted by zhangguangping at 2015-10-05 13:46:34
去Util/Optical这个目录下面看README文件，应该你的问题会得到解决。

我用siesta计算一个纳米带的光学性质，但是计算不出来，显示错误。下面是我的输入文件，麻烦帮我看看哪里有问题：
SystemName       011221-N-H+Si-OH-opt
SystemLabel       011221-N-H+Si-OH-opt
NumberOfAtoms    211
NumberOfSpecies    4
%block ChemicalSpeciesLabel
1 14  Si
2 7 N
3 1 H
4 8 O
%endblock ChemicalSpeciesLabel
LatticeConstant    1 Ang
%block LatticeVectors
   22.109628558616699    7.485984464452540    10.339500065185700
   0.000000000000000    17.207390472761901    -12.458460944992501
   0.000000000000000    0.000000000000000    9.586558767357550
%endblock LatticeVectors
%block kgrid_Monkhorst_Pack
1 0 0 0
0 1 0 0
0 0 1 0
%endblock kgrid_Monkhorst_Pack
AtomicCoordinatesFormat    Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.10352849 0.02141579 0.20284261 3
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0.31523701 -0.01990189 0.60175324 3
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0.03103293 -0.02075025 -0.09745014 3
  -0.04146512 -0.00288224 0.06353341 3
  -0.02105406 0.18417414 0.04700884 3
  -0.01942142 0.10377542 0.05473154 3
0.42987498 -0.03441736 0.04113554 3
0.66359171 0.14542582 0.24634073 3
0.59365788 -0.02235018 0.50748896 3
0.59338607 0.06581377 0.54238145 3
0.27639479 -0.00972294 0.32939963 3
0.33745943 -0.02806354 -0.14080980 3
0.08496362 0.56485991 0.74832167 3
  -0.00827113 0.44249474 0.58460172 3
  -0.01332421 0.23375639 0.27569067 3
0.17733280 0.51731308 0.37315976 3
0.21690341 0.50512642 0.00700930 3
  -0.03942618 0.28120429 0.04016481 3
  -0.01277088 0.44909325 0.00774220 3
  -0.01984203 0.39039748 0.07653864 3
0.08817346 0.49420128 0.39633010 3
0.05447248 0.57466305 0.43377294 3
0.19859706 0.41938282 0.66764997 3
0.40407032 0.50162165 0.52560630 3
0.65340510 0.49777328 0.49701257 3
0.61779999 0.31565647 0.57884649 3
0.51445734 0.48879869 0.30724931 3
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0.35413804 0.54095078 0.44931858 3
0.41537074 0.57331279 0.42211222 3
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0.19199402 -0.08864969 0.74272180 3
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0.30348388 0.51455917 1.03719121 3
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0.64201401 0.34066985 0.06296906 3
0.63868827 0.40398469 0.98344646 3
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0.40944962 -0.00089784 0.35733993 4
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0.12598100 0.46977933 0.08613660 1
0.28193400 0.45996826 0.24335170 1
0.14944085 0.29599559 0.42079165 1
0.25388401 0.37438615 0.90917376 1
0.46329959 0.29899884 0.91228759 1
0.36450549 0.45822073 0.71485458 1
0.56660858 0.49964758 0.70818337 1
0.53733485 0.28529869 0.06641204 1
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0.33356523 0.30844579 0.16213451 1
0.33377649 0.31231120 0.47867014 1
0.38548749 0.35290189 0.82121738 1
0.42892452 0.47977235 0.10509268 1
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0.55784827 0.38431132 0.91930085 1
%endblock AtomicCoordinatesAndAtomicSpecies
xc.functional       LDA
xc.authors          CA
MeshCutoff          100 Ry
MD.MaxForceTol    0.04 eV/Ang
MD.UseSaveCG       T
MD.UseSaveXV       T
DM.UseSaveDM       T
PAO.BasisSize       DZP
DM.MixingWeight    0.01
MD.MaxCGDispl       0.05 Bohr
DM.NumberPulay    10
MaxSCFIterations    200
ElectronicTemperature 3000 K
SolutionMethod    diagon
MD.TypeOfRun       CG
MD.NumCGsteps       0
OpticalCalculation    T
Optical.EnergyMinimum 0 Ry
Optical.EnergyMaximum 3 Ry
Optical.Broaden 0.02 Ry
Optical.Scissor 0.06 Ry
%block Optical.Mesh
   1 1 1
%endblock Optical.Mesh
Optical.OffsetMesh  T
Optical.PolarizationType unpolarized
%block Optical.Vector
   0.0 0.0 1.0
%endblock Optical.Vector

输出文件最后的错误显示：
Optical: Gaussian broadening    = 0.0200 Ry
Optical: Scissor operator       = 0.0600 Ry
Optical: Number of bands       =    2215
Optical: Number of electrons    =    776
Optical: BZ mesh dimensions    = 1 1 1

Optical: Vectors defining the plane that contains the Efield:
Optical:    1.00000    0.00000    0.00000
Optical:    0.00000 -1.00000    0.00000
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 1
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 5
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 6
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 7
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 4
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 3
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 0
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 2
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 1 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
-------------------------------------------------------------------------