How to set "sciss" correction on the nonlinear optical ?
Posted: Thu Apr 10, 2014 3:55 pm
I am trying to calculate the static nonlinear optical susceptibility following with "The lesson on static non-linear properties". The result without "sciss" doesn't agreement with experiment value well, so I want to use "sciss" correction.
The "sciss" "typical use is for response to electric field (rfelfd=3), but NOT for d/dk (rfelfd=2) and phonon responses",so, it is right that rfphon 1 and rfelfd 1 calculations should be done separately when a scissor is used .But in the dataset 4 and 5, rfphon=1 and rfelfd=1 dosen't separate!!!
So how should I set the "sciss" ？ Is the accessory input file right ?
Thanks in advance！
RC Xiao
Chinese Academy of Sciences
The "sciss" "typical use is for response to electric field (rfelfd=3), but NOT for d/dk (rfelfd=2) and phonon responses",so, it is right that rfphon 1 and rfelfd 1 calculations should be done separately when a scissor is used .But in the dataset 4 and 5, rfphon=1 and rfelfd=1 dosen't separate!!!
So how should I set the "sciss" ？ Is the accessory input file right ?
Thanks in advance！
Code: Select all
# Linear and nonlinear response calculation for AlAs
# Perturbations: electric fields & atomic displacements
# (M. Veithen, 21.4.2005)
#Definition of lattice parameters
#********************************
acell 3*10.53
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
#Definition of atomic positions and types
#*************************************
natom 2
ntypat 2
znucl 13 33
typat 1 2
xred 0 0 0
0.25 0.25 0.25
ixc 3
#Parameters of the SCF cycles
#****************************
iscf 5
nstep 100
#Plane wave basis and k-point grid
#*********************************
ecut 2.8
ecutsm 0.5
dilatmx 1.05
ngkpt 6 6 6
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
ndtset 7
#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
prtden1 1
kptopt1 1
toldfe1 1.0d-12
#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
getden2 1
kptopt2 2
iscf2 -2
getwfk2 1
tolwfr2 1.0d-22
nband2 4
#DATASET3 : ddk on the MP grid of k-points
#*****************************************
getwfk3 2
rfdir3 1 1 1
rfelfd3 2
tolwfr3 1.0d-22
nband3 4
kptopt3 2
#DATASET4 : ddE on the MP grid of k-points
#*****************************************
prtden4 1
getwfk4 2
getddk4 3
rfdir4 1 1 1
tolvrs4 1.0d-12
rfelfd4 3
nband4 4
kptopt4 2
prepanl4 1
sciss4 0.03384 #scissors operator
#DATASET5 : phonon calculation
#***************************
prtden5 1
getwfk5 2
getddk5 3
rfdir5 1 1 1
rfphon5 1
rfatpol5 1 2
tolvrs5 1.0d-12
nband5 4
kptopt5 2
prepanl5 1
#DATASET6 : 3DTE calculation e-field
#***************************
getden6 1
get1den6 4
getwfk6 2
get1wf6 4
nband6 4
kptopt6 2
optdriver6 5
rf1elfd6 1
rf1dir6 1 1 1
rf2elfd6 1
rf2dir6 1 1 1
rf3elfd6 1
rf3dir6 1 1 1
sciss6 0.03384 #scissors operator
#DATASET7 : 3DTE calculation phonon
#***************************
getden7 1
get1den7 5
getwfk7 2
get1wf7 5
nband7 4
kptopt7 2
optdriver7 5
rf1phon7 1
rf1atpol7 1 2
rf1dir7 1 1 1
nbdbuf 0
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = tnlo_2.in, tnlo_3.in, tnlo_4.in, tnlo_5.in
#%% [files]
#%% files_to_test =
#%% tnlo_2.out, tolnlines= 9, tolabs= 6.500e-07, tolrel= 6.000e-05
#%% psp_files = 13al.pspnc, 33as.pspnc
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors =
#%% keywords = NC, DFPT
#%% description =
#%%<END TEST_INFO>
RC Xiao
Chinese Academy of Sciences