ABINIT Discussion Forums

Dear all,
Hello, I'm trying to calculate the Non-linear calculation so that I studied its tutorial and now I use tnlo_2.in abinit.
But I have an ERROR

My ERROR:
Subroutine Unknown:0:ERROR
In a non-metallic case (occopt<3), for a RF calculation,
if the eigenvalues are degenerate, the occupation numbers must also be degenerate.

so I added input value 'occopt=2' in my database set2
But it doesn't work.
Would you please guide me?

My input file:
# Linear and nonlinear response calculation for BaTiO3

#Definition of lattice parameters
#********************************
acell 3*10.00
rprim 3.9900000095000001 0.0000000000000000 0.0000000000000000
0.0000000000000000 3.9900000095000001 0.0000000000000000
0.0000000000000000 0.0000000000000000 3.9900000095000001

#Definition of atomic positions and types
#*************************************
natom 5
ntypat 3
znucl 56 8 22
typat 1 2 2 2 3
xred 0.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
ixc 11

#Parameters of the SCF cycles
#****************************
iscf 7
nstep 200

#Plane wave basis and k-point grid
#*********************************
ecut 500 eV
ecutsm 0.5
dilatmx 1.05
ngkpt 4 4 4
# 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 5 jdtset 1 2 3 4 5

#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-20
nband2 30
occopt2 2

#DATASET3 : ddk on the MP grid of k-points
#*****************************************
getwfk3 2
rfdir3 1 1 1
rfelfd3 2
tolwfr3 1.0d-20
nband3 30
kptopt3 2


#DATASET4 : ddE on the MP grid of k-points
#*****************************************
prtden4 1
getwfk4 2
getddk4 3
rfdir4 1 1 1
rfphon4 1
rfatpol4 1 2
tolvrs4 1.0d-12
rfelfd4 3
nband4 30
kptopt4 2
prepanl4 1

#DATASET5 : 3DTE calculation
#***************************
getden5 1
get1den5 4
getwfk5 2
get1wf5 4
nband5 30
kptopt5 2
optdriver5 5
rf1elfd5 1
rf1phon5 1
rf1atpol5 1 10
rf1dir5 1 1 1
rf2elfd5 1
rf2dir5 1 1 1
rf3elfd5 1
rf3dir5 1 1 1

nbdbuf 4

My ERROR:
Subroutine Unknown:0:ERROR
There is a problem with the input file : maybe
a disagreement between the declared dimension of the array,
and the number of data actually provided.
Action : correct your input file !

How can i revise my input file?
Best regards.

Hi!

Try putting nbdbuf to 0.

Igor

In non-linear calculation， the nband should be equal to the number of valence band. I want to know how to confirm the value?