non-linear response

[Marzieh]

Dear Claudio,
As I mentioned I tried to increase kpoint but I had some errors...


Best,
Marzieh

[claudio]

Dear Marzieh

you used too many bands in that example, please try to increase k-points but keep the number of bands low
to begin just 3 valence and 3 conduction and then if it works
you can increase it

best
Claudio

[Marzieh]

Dear nonlinear-optics developers,

I tried to calculate SHG within IPA for LiNbO3
https://materialsproject.org/materials/mp-3731/#

But I have gotten different results from the others.

I tried with this structure

znucl 3 41 8
xred
0.2828320000 0.2828320000 0.2828320000
0.7828320000 0.7828320000 0.7828320000
7.6900000000d-04 7.6900000000d-04 7.6900000000d-04
0.5007690000 0.5007690000 0.5007690000
0.3603160000 0.1096320000 0.7200510000
0.1096320000 0.7200510000 0.3603160000
0.7200510000 0.3603160000 0.1096320000
0.6096320000 0.8603160000 0.2200510000
0.8603160000 0.2200510000 0.6096320000
0.2200510000 0.6096320000 0.8603160000
acell 1.0 1.0 1.0
rprim
9.3450774110 -4.9350103258 0.0000000000
9.3450774110 4.9350103258 0.0000000000
6.7389636714 0.0000000000 8.1407095983


by seting this parameters
% NLBands
10 | 50 | # [NL] Bands range
% NLEnRange
0.050000 | 0.250000 | eV # [NL] Energy range

then I got:

**************************************************************************
d*xx>>>4 dxxx=3.823870962 dyxx=0 dzxx=11.645831326
************************************************************************
d*yy>>>>> dxyy=11.822712078 dyyy=0 dzyy=−14.269915299
************************************************************************
d*zz>>>>> dxzz=−12.660339895 dyzz=0 dzzz=−3.989204553
************************************************************************
d*xy>>>>>>dxxy= −3.999656084 dyxy=−11.710313085 dzxy=-1.312199136
**************************************************************************
d*yz>>>>dxyz=−12.24167857 dyyz=−14.233477993 dzyz=−9.129436665
**************************************************************************
d*xz>>>>dxxz=7.26364815 dyxz=0 dzxz=−8.719637359
***************************************************************************

I also tried with this:
and
znucl 3 8 41
xred
0.2810000000 0.2810000000 0.2810000000
0.7810000000 0.7810000000 0.7810000000
0.1124000000 0.3587100000 0.7214900000
0.7214900000 0.1124000000 0.3587100000
0.3587100000 0.7214900000 0.1124000000
0.8587100000 0.6124000000 0.2214900000
0.2214900000 0.8587100000 0.6124000000
0.6124000000 0.2214900000 0.8587100000
0.0000000000 0.0000000000 0.0000000000
0.5000000000 0.5000000000 0.5000000000
acell 1.0 1.0 1.0
rprim
4.8565957949 2.8039568896 8.7179359012
-4.8565957949 2.8039568896 8.7179359012
0.0000000000 -5.6079137791 8.7179359012


and I got:

**********************************************************************
d*xx>>>>dxxx=0 dyxx=8.101777808 dzxx=-13.125208298
**********************************************************************
d*yy>>>>>>dxyy=0 dyyy=-8.103384704 dzyy=-13.125020421
**********************************************************************
d*zz>>>>dxzz=0 dyzz=0 dzzz=8.360502428
***********************************************************************
d*xy>>>>>>dxxy=0 dyxy=17.094932578 dzxy=-2.382431583
************************************************************************
d*yz>>>>>>>dxyz=8.100493673 dyyz=0 dzyz=−13.125148604
*************************************************************************
d*xz>>>>dxxz= −13.04448687 dyxz=4.051115738 dzxz=-−2.382835821
*************************************************************************


While I have gotten this results by using abinit:
Non-linear optical coefficients d (pm/V)
0.000000 0.000000 -0.000000 -0.000000 -8.692208 1.702558
1.702558 -1.702558 -0.000000 -8.692208 -0.000000 0.000000
-8.692208 -8.692208 -28.510734 -0.000000 -0.000000 -0.000000

Also other result repotted for d333:

table2-paper : https://iopscience.iop.org/article/10.1 ... 56202/meta
abinit − 30 . 21
experminet − 41 . 7
experiment − 37 . 5

tableIII paper:https://journals.aps.org/prb/abstract/1 ... evB.1.3494

-37.5

Table VI- paper3:https://ieeexplore.ieee.org/document/159516
-27

May I ask you please guid me to fix this issue?

Best,
Marzieh