ABINIT Discussion Forums

Hello, dear friends;

I am trying to calculate phonon spectra in gamma and get an raman tensor of GaAs nanowire
so firstly i performed an optimization of structure, and final structure seemed fine;
then i took code from the tnlo tutor and modified for my task

#Definition of lattice parameters
#********************************
acell 5.6007908586E+01 5.6007908586E+01 1.1687805517E+01 Bohr
angdeg 90 90 120

#Definition of atomic positions and types
#*************************************
natom 26
ntypat 2
znucl 31 33
typat 13*1 13*2
xred -7.6297721833E-02 5.5943772638E-02 3.3370497385E-02
-1.2350671975E-01 -1.1745006994E-19 5.1184393954E-01
-1.1405779709E-19 -1.2350671975E-01 5.1184393954E-01
5.5943772638E-02 -7.6297721833E-02 3.3370497385E-02
-5.5943772638E-02 -1.3224149447E-01 3.3370497385E-02
7.7499695668E-02 7.3974262431E-21 4.6085279228E-01
1.3224149447E-01 7.6297721833E-02 3.3370497385E-02
-7.7499695668E-02 -7.7499695668E-02 4.6085279228E-01
-5.4721472991E-21 -6.6267429878E-21 -2.0359674357E-02
-1.3224149447E-01 -5.5943772638E-02 3.3370497385E-02
1.2350671975E-01 1.2350671975E-01 5.1184393954E-01
1.0172189524E-22 7.7499695668E-02 4.6085279228E-01
7.6297721833E-02 1.3224149447E-01 3.3370497385E-02
-2.8842535829E-20 7.5807656861E-02 -1.5072351369E-01
-4.5758822308E-21 -5.7309111317E-21 3.6006177809E-01
-7.5807656861E-02 -7.5807656861E-02 -1.5072351369E-01
-7.4380598507E-02 8.4121006247E-02 3.7979888285E-01
1.5385150137E-01 1.5385150137E-01 -1.3741267985E-01
1.5850160475E-01 7.4380598507E-02 3.7979888285E-01
7.5807656861E-02 -6.7972215814E-20 -1.5072351369E-01
-1.5385150137E-01 6.3594600879E-20 -1.3741267985E-01
-8.4121006247E-02 -1.5850160475E-01 3.7979888285E-01
-1.5850160475E-01 -8.4121006247E-02 3.7979888285E-01
7.4380598507E-02 1.5850160475E-01 3.7979888285E-01
8.4121006247E-02 -7.4380598507E-02 3.7979888285E-01
3.4038586622E-20 -1.5385150137E-01 -1.3741267985E-01
ixc 7

#Parameters of the SCF cycles
#****************************
iscf 7
nstep 150

#Plane wave basis and k-point grid
#*********************************
ecut 5
ecutsm 0.5
dilatmx 1.05
ngkpt 2 2 2
nshiftk 1
shiftk 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-22
nband2 52


#DATASET3 : ddk on the MP grid of k-points
#*****************************************
getwfk3 2
rfdir3 1 1 1
rfelfd3 2
tolwfr3 1.0d-22
nband3 52
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 26
tolvrs4 1.0d-12
rfelfd4 3
nband4 52
kptopt4 2
prepanl4 1

#DATASET5 : 3DTE calculation
#***************************
getden5 1
get1den5 4
getwfk5 2
get1wf5 4
nband5 52
kptopt5 2
optdriver5 5
rf1elfd5 1
rf1phon5 1
rf1atpol5 1 26
rf1dir5 1 1 1
rf2elfd5 1
rf2dir5 1 1 1
rf3elfd5 1
rf3dir5 1 1 1

nbdbuf 0

and while running on cluster (4 cores for 4 kpoints for test) it stops in ds5:


getshell: BUG -
The number of points in shell number 3 is not the same for each k-point.
Action : contact ABINIT group.

what does it mean? is there any obvious mistake in input above?
i would be very grateful for any help;

let the force be with you;