I'm trying to do a NLO response calculation with abinit 7.2.1 using the following settings:
Code: Select all
ixc 3
#Parameters of the SCF cycles
#****************************
iscf 5
nstep 150
istwfk *1
#Plane wave basis and k-point grid
#*********************************
ecut 800 eV
ecutsm 0.5
ngkpt 5 5 5
ndtset 5 jdtset 1 2 3 4 5
#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
prtden1 1
kptopt1 2
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 120
#DATASET3 : ddk on the MP grid of k-points
#*****************************************
getwfk3 2
rfdir3 1 1 1
rfelfd3 2
tolwfr3 1.0d-22
nband3 120
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 18
tolvrs4 1.0d-12
rfelfd4 3
nband4 120
kptopt4 2
prepanl4 1
#DATASET5 : 3DTE calculation
#***************************
getden5 1
get1den5 4
getwfk5 2
get1wf5 4
nband5 120
kptopt5 2
optdriver5 5
rf1elfd5 1
rf1phon5 1
rf1atpol5 1 18
rf1dir5 1 1 1
rf2elfd5 1
rf2dir5 1 1 1
rf3elfd5 1
rf3dir5 1 1 1
nbdbuf 0
At the end of the first dataset, when SCF has converged I get the following WARNING:
Subroutine Unknown:0:WARNING
WF file is written using standard Fortran I/O
and Kpt-band-FFT parallelization is active !
This is only allowed for testing purposes.
The produced WF file will be incomplete and not useable.
Then, at the beginning of the second dataset I get the following error:
Subroutine Unknown:0:BUG
Reading option of rwwf. One should have npw=npw1
However, npw=14047, and npw1=4667.
Action : contact ABINIT group.
I think that maybe the two things are related.
I really appreciate your help in advance.
Best
Antonio