Dear everyone
I’m trying to calculate the Non-linear optical coefficients and EO tensor of GaAs using the nonlinear module in abinit (https://docs.abinit.org/tutorial/nlo/). However, when I used the primitive cell structure converted with Materials Studio and abipy, the tensor element symmetry was incorrect, although it was recognized as face-centered cubic by abinit. Does anyone know the reason for the error and how to obtain the correct output? Below is my input file.Thanks!
###########
ixc -1012
ndtset 7
#DATASET1 : scf calculation: GS WF in the IBZ
#********************************************
prtden1 1 # save density on disk, will be used in other datasets
prtwf1 1 # save WF on disk, will be used in other datasets
kptopt1 1 # use Irreducible Brillouin Zone (all symmetry taken into account)
toldfe1 1.0d-12 # SCF convergence criteria (could be tolwfr or tolvrs)
#DATASET2 : non scf calculation: GS WF in half BZ
#*****************************************************
getden2 1 # use density from dataset 1
kptopt2 2 # use Half Brillouin Zone (only time-reversal symmetry taken into account)
getwfk2 1 # use GS WF from dataset 1 (as input)
iscf2 -2 # non-self-consistent calculation
tolwfr2 1.0d-22 # convergence criteria on WF, need high precision for response
prtwf2 1 # save WF on disk, will be used in other datasets
#DATASET3 : derivative of WF with respect to k points (d/dk)
#**********************************************************
getwfk3 2 # use GS WF from dataset 2
kptopt3 2 # use Half Brillouin Zone (only time-reversal symmetry taken into account)
rfelfd3 2 # compute 1st-order WF derivatives (d/dk)
tolwfr3 1.0d-22 # convergence criteria on 1st-order WF
prtwf3 1 # save 1st-order WF on disk, will be used in other datasets
#DATASET4 : response functions (2nd derivatives of E)
and corresponding 1st order WF derivatives
phonons, electric fields, and strains are all done
#**************************************************************
getwfk4 2 # use GS WF from dataset 2
kptopt4 2 # use Half Brillouin Zone (only time-reversal symmetry taken into account)
getddk4 3 # use ddk WF from dataset 3 (needed for electric field)
rfphon4 1 # compute 1st-order WF derivatives with respect to atomic displacements…
rfelfd4 3 # compute 1st-order WF derivatives with respect to electric field
rfstrs4 3 # compute 1st-order WF derivatives with respect to strains
tolvrs4 1.0d-12 # SCF convergence criteria (could be tolwfr)
prepanl4 1 # make sure that response functions are correctly prepared for a non-linear computation
prtwf4 1 # save 1st-order WF on disk, will be used in other datasets
prtden4 1 # save 1st-order density on disk, will be used in other datasets
DATASET5 : 2nd order WF derivatives with respect to k-points (d/dkdk)
#**********************************************************************
rf2_dkdk5 1 # compute 2nd-order WF derivatives (d/dkdk)
getwfk5 2 # use GS WF from dataset 2
kptopt5 2 # use Half Brillouin Zone (only time-reversal symmetry taken into account)
getddk5 3 # use 1st-order WF from dataset 3
prepanl5 1 # compute only needed directions for the non-linear computation
tolwfr5 1.0d-20 # convergence criteria on 2nd-order WF
prtwf5 1 # save 2nd-order WF on disk, will be used in other datasets
DATASET6 : 2nd order WF derivatives with respect to electric field and k-points (d/dkde)
#*****************************************************************************************
rf2_dkde6 1 # compute 2nd-order WF derivatives (d/dkde)
getwfk6 2 # use GS WF from dataset 2
getddk6 3 # use 1st-order WF (d/dk) from dataset 3
get1den6 4 # use 1st-order densities from dataset 4
getdelfd6 4 # use 1st-order WF (d/de) from dataset 4
getdkdk6 5 # use 2nd-order WF (d/dkdk) from dataset 5
prepanl6 1 # compute only directions needed for nonlinear computation
tolwfr6 1.0d-20 # convergence criteria on 2nd-order WF
kptopt6 2 # use Half Brillouin Zone (only time-reversal symmetry taken into account)
prtwf6 1 # save 2nd-order WF on disk, will be used in other datasets
#DATASET7 : 3rd derivatives of E
#*********************************
getwfk7 2 # use GS WF from dataset 2
getddk7 3 # use 1st-order WF (d/dk) from dataset 3
get1den7 4 # use 1st-order densities from dataset 4
get1wf7 4 # use 1st-order WFs from dataset 4
getdkde7 6 # use 2nd-order WF (d/dkde) from dataset 6
kptopt7 2 # use Half Brillouin Zone (only time-reversal symmetry taken into account)
optdriver7 5 # compute 3rd order derivatives of the energy
usepead7 0 # no use of pead method, so use full DFPT instead
d3e_pert1_elfd7 1 # activate electric field for 1st perturbation…
d3e_pert1_phon7 1 # …and also atomic displacements…
d3e_pert1_atpol7 1 2 # …for all atoms (so here only 1 and 2)…
d3e_pert2_elfd7 1 # activate electric field for 2nd perturbation…
d3e_pert3_elfd7 1 # activate electric field for 3rd perturbation…
#Definition of the unit cell
natom 2
ntypat 2
typat 1 2
znucl 31 33
xred
0.00 0.00 0.00
0.25 0.25 0.25
acell 1.0 1.0 1.0
rprim
6.6685262485 0.0000000000 3.8500754247
2.2228420828 6.2871468411 3.8500754247
0.0000000000 0.0000000000 7.7001508494
ecut 30
nband 14
nbdbuf 0
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
scf parameters
nstep 50
prtwf 0
prtden 0
prteig 0