ERROR message in elastic calculation

[DAHAME]

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.

[Jordan]

Have you tried to set

Code: Select all

shitfk 0 0 0

?

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

[Boris]

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

[DAHAME]

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