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identation(金币+2):谢谢参与
aylayl08(金币+5):very good 。thank you 2010-03-19 18:43
identation(金币+10): 2010-03-19 23:50
identation(金币+8):谢谢，红外光谱的输入文件在abinit说明的哪里呢?可否提示一下，嘿嘿 2010-03-25 23:28
aylayl08(1ST强帖+1):回答很强 2010-03-27 18:39
See Tv4#t56 and t57
e.g.#t56
#Compute GaAs crystal : ground-state with few bands,
#then large number of bands, then ddk for different directions
#
ndtset 5
#First dataset : SC run with 2 kpoints
prtden1 1 getden1 0 getwfk1 0
nband1 4 nstep1 30
#Second dataset : NSC run with 32 kpoints, lots of bands
iscf2 -2 getwfk2 1 getden2 1
nband2 50
# ddk response function
iscf3 -3
nqpt3 1
qpt3 0.0d0 0.0d0 0.0d0
rfdir3 1 0 0
rfelfd3 2
getwfk3 2
nband3 50
# ddk response function
iscf4 -3
nqpt4 1
qpt4 0.0d0 0.0d0 0.0d0
rfdir4 0 1 0
rfelfd4 2
getwfk4 2
nband4 50
# ddk response function
iscf5 -3
nqpt5 1
qpt5 0.0d0 0.0d0 0.0d0
rfdir5 0 0 1
rfelfd5 2
getwfk5 2
nband5 50
#Common data
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
ngkpt 2 2 2
kptopt 1 # Is this correct for preparation of optic ??
acell 3*10.60
amu 69.72 74.9216
diemac 10.0
ecut 4.00
iscf 3
ixc 3
natom 2 nband 4 nbdbuf 0
nstep 15
ntypat 2
rprim 0 .5 .5 .5 0 .5 .5 .5 0
xred 3*0.00d0 3*0.25d0
tnons 72*0.0
typat 1 2 tolwfr 1.e-22
znucl 31 33
t57
t56o_DS3_1WF7
t56o_DS4_1WF8
t56o_DS5_1WF9
t56o_DS2_WFK
0.001 ! Value of the smearing factor, in Hartree
0.010 1 ! Difference between frequency values (in Hartree), and maximum frequency ( 1 Ha is about 27.211 eV)
0.000 ! Scissor shift if needed, in Hartree
0.001 ! Tolerance on closeness of singularities (in Hartree)
3 ! Number of components of linear optic tensor to be computed
11 33 23 ! Linear coefficients to be computed (x=1, y=2, z=3)
2 ! Number of components of nonlinear optic tensor to be computed
123 222 ! Non-linear coefficients to be computed
参考文献：
"static" non-linear capabilities of ABINIT are used (Raman efficiencies, electro-optic coefficients ... ), the following paper should be mentioned :
[11] M. Veithen, X. Gonze, and Ph. Ghosez, Phys. Rev. B 71, 125107 (2005) "Nonlinear optical susceptibilities, Raman efficiencies, and electrooptic tensors from firstprinciples density functional theory ".
http://www.abinit.org/about/acknowledgments#11
V_2O_5拉曼光谱的第一性原理计算--《兰州大学》2009年博士论文
http://www.science24.com/paper/16305 (Ab initio calculation of the Raman spectrum of Li2SrTa2O7 using generalized forces and symmetry coordinates)
http://www3.interscience.wiley.c ... ETRY=1&SRETRY=0 (Raman spectrum of vanadium pentoxide from density-functional perturbation theory)
NOTE:
optdriver=5 allows to compute
non-resonant Raman scattering - being non-resonant, metals are excluded -,
and non-linear dielectric susceptibility at long-wavelength - being at long wavelength,
metals are excluded - .
For metals, frequency-dependent nlo should possible, in the simple sum-over-state
approximation, using the "optics" utility. |
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