siesta计算得到介电函数虚部后如何得到实部？ - 第一性原理 - Siesta&Smeagol&Atk

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xiongxiong5712

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专业: 半导体材料

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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。

麻烦想再请问下，如果纳米带的光学性质可不可以计算呢？我看一般都是计算体相的光学性质

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11楼2015-10-09 11:14:42

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xiongxiong5712

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应助: 1 (幼儿园)
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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
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0.03103293 -0.02075025 -0.09745014 3
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0.42987498 -0.03441736 0.04113554 3
0.66359171 0.14542582 0.24634073 3
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0.27639479 -0.00972294 0.32939963 3
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  -0.01984203 0.39039748 0.07653864 3
0.08817346 0.49420128 0.39633010 3
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%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.
-------------------------------------------------------------------------

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12楼2015-10-09 11:25:23

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