ABINIT Discussion Forums

I found bug while running below input file. Im not sure the rootcaused. Hopefully, someone can advice me.tq...
--- !BUG
src_file: m_paw_finegrid.F90
src_line: 142
mpi_rank: 0
message: |
rfgd array must be allocated at rfgd(3,nfgd)!
...

Action: contact ABINIT group (please attach the output of `abinit -b`)
____________________________________________________________________________________________________

#Van der Waals DFT-D3 activation
vdw_xc 6
#Van der Waals DFT-D3 tolerance
vdw_tol 1.e-8

#Unit cell description
#*********************
acell 2.456 2.456 6.7 Angstr
natom 4 ntypat 1
znucl 6
typat 4*1
#nband 5
rprim 1 0 0
-1/2 sqrt(0.75) 0
0 0 1
#ixc 11
xangst
2.45600 0.00000 0.00000
1.23000 0.71000 0.00000
-1.22800 2.12700 3.35000
0.00000 1.41700 3.35000

#k-points and symetries
#**********************
kptopt 1
ngkpt 2 2 2
nshiftk 1
shiftk 0 0 0
#nsym 0

#Plane wave basis set
#********************
pawecutdg 25
ecut 18
ecutsm 0.5d0
ndtset 6

#SCF procedure parameters
#************************
tolmxf 2.3336d-4
toldfe 3.6746d-5


#Relaxation procedure parameters
#*******************************
optcell 0
ionmov 5
ntime 10
#dilatmx 1.05

#Miscelaneous
*************
prtden 0
prtwf 1
prteig 0
prtgeo 1
getwfk -1

Dear pauwawa87,

Thanks for pointing us this bug. It is related to the use of ionmov = 5, which is not very common (for relaxation, we often prefer to use a Broyden algorithm).
The fix has been submitted for the next version of Abinit.
In the meantime, you can work around the problem by adding "optforces 1" in your input file

Marc