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Dear friends; I tray to calculate some proreties (NLO, Elastic..) in 6 dataset, and my calculation always stops at the beginning of 6th datasat with following message:[/b][/b]
k-point set must have full space-group symmetry
there is no match for kpt 1 transformed by symmetry 2
Action: change kptopt to 2 or 3 and/or change or use shiftk
shiftk = 0 0 0 is always a safe choice.
src_file: symkchk.F90
src_line: 163
...


leave_new : decision taken to exit ...
[linux-jmub.site:10906] MPI_ABORT invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 14
May input file as following:
# Linear and nonlinear response calculation for InPS4
# Perturbations: electric fields & atomic displacements
# (M. Veithen, 21.4.2005)

autoparal 1

#Definition of lattice parameters
#********************************
#acell 5.623 5.623 9.058 Angstroms

angdeg 90.0000 90.0000 90.0000

rprim 10.625934233725200 0 0
0 10.625934233725200 0
5.312967116862600 5.312967116862600 8.558573029440055


scalecart 3*1
acell 3*9.8231102399E-01 Bohr

Chksymbreak 0

#Definition des atomes
#*********************
natom 6
ntypat 3
znucl 49 15 16
typat 1*1 1*2 4*3


xred
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 7.5000000000E-01 5.0000000000E-01
1.8220536512E-01 1.2080736996E-01 2.5735963399E-01
5.6043500089E-01 6.2183299605E-01 2.5735963399E-01
8.7919263004E-01 4.3956499911E-01 7.4264036601E-01
3.7816700395E-01 8.1779463488E-01 7.4264036601E-01
ixc 7

#Definition de la procedure scf
#******************************
iscf 5
nstep 100
diemac 12

#Pland wave basis and k-point grid
#*********************************
ecut 650 eV
ecutsm 0.5
dilatmx 1.05
ngkpt 4 4 3

nshiftk 1
shiftk 0.5 0.5 0.5
ndtset 1 jdtset 6

#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
prtden1 1
kptopt1 1
toldfe1 1.0d-12
#nband1 26
#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
getden2 1
kptopt2 2
iscf2 -2
getwfk2 1
tolwfr2 1.0d-22
nband2 16


#DATASET3 : ddk on the MP grid of k-points
#*****************************************
getwfk3 2
rfdir3 1 1 1
rfelfd3 2
tolwfr3 1.0d-22
nband3 16
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 6
toldfe4 1.0d-12
rfelfd4 3
nband4 16
kptopt4 2
prepanl4 1

#DATASET5 : 3DTE calculation
#***************************
getden5 1
get1den5 4
getwfk5 2
get1wf5 4
nband5 16
kptopt5 2
optdriver5 5
rf1elfd5 1
rf1phon5 1
rf1atpol5 1 6
rf1dir5 1 1 1
rf2elfd5 1
rf2dir5 1 1 1
rf3elfd5 1
rf3dir5 1 1 1

#DATASET6 : strain response
#**************************
getwfk6 2
getddk6 3
rfdir6 1 1 1
rfstrs6 3
toldfe6 1.0d-12
nband6 16
kptopt6 2

nbdbuf 0

If any one can solve me this problem, i will be very grateful.

Have you tried to set

?

You use 0.5 0.5 0.5 which shifts the original grid to an other one.

You can also read the warning message that tells you how to solve this problem.

Thank you for everyone, of course I tried with all the proposed solutions, but the error persists