ABINIT Discussion Forums

Dear all,
My input file is:

optcell 2
ionmov 3
ntime 200
dilatmx 1.05
natfix 1
iatfix 1
natfixz 24
iatfixz 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25
ecutsm 0.5

#Definition of the unit cell
chkprim 0
acell 18.17 18.17 5.401
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

#Definition of the atom types
ntypat 3
znucl 47 25 8


natom 25
typat 1*1
8*2
16*3
# LDA+U
usepawu 2
lpawu -1 2 -1
upawu 4.0 0.0 eV
jpawu 0.4 0.0 eV

xred 0 0 0

0.6493 0.8321 0
0.3507 0.1679 0
0.1679 0.6493 0
0.8321 0.3507 0
0.1493 0.3321 0.5
0.8507 0.6679 0.5
0.6679 0.1493 0.5
0.3321 0.8507 0.5


0.1599 0.2075 0
0.8401 0.7925 0
0.7925 0.1599 0
0.2075 0.8401 0
0.6599 0.7075 0.5
0.3401 0.2925 0.5
0.2925 0.6599 0.5
0.7075 0.3401 0.5
0.1311 0.4708 0
0.8689 0.5292 0
0.5292 0.1311 0
0.4708 0.8689 0
0.6311 0.9708 0.5
0.3689 0.0292 0.5
0.0292 0.6311 0.5
0.9708 0.3689 0.5


ecut 20.0
pawecutdg 40

#Definition of the k-point grid
kptopt 1
ngkpt 2 2 2

getwfk -1

nshiftk 1

shiftk 0.5 0.5 0.5



#Definition of the SCF procedure
nstep 200
toldfe 1.0d-4
diemac 2.0

optforces 1

I get the results:

There is a problem with the input file : maybe
a disagreement between the declared dimension of the array,
and the number of data actually provided.
Action : correct your input file !

leave_new : decision taken to exit ...

I guess +U have some problem, but I do not know how to solve it. Could you tell me. Thank you.

Best wishes,

Qingping

I think I solve the problem. Change
upawu 4.0 0.0 eV
jpawu 0.4 0.0 eV

to
upawu 0.0 4.0 0.0 eV
jpawu 0.0 0.4 0.0 eV