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[<mauludi@skku.edu>]

Dear All users, 

I performed LDA+U calculation for VO2 system. I used PAW atomic data from
AtomPAW table. The calculation  stopped with failure message in log file: 

---------------------------------

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor

FFT (fine) grid used in SCF cycle:

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 96 60 48
ecut(hartree)= 36.000 => boxcut(ratio)= 2.03029

ewald : nr and ng are 3 and 21

invcb : BUG -
Fast computation of inverse cubic root failed.
Action : contact ABINIT group.

.Delivered 6 WARNINGs and 1 COMMENTs to log file.

leave_new : decision taken to exit ...
----------------------------


my input file is :

chkprim 0
acell 9 5.79 4.52 angstrom # This is equivalent to 10.18 10.18 10.18
#ndtset 3
rprim 
1.0 0.0 0.0 #primitive vectors (to be scaled by acell)
0.0 1.0 0.0 
0.0 0.0 1.0

#Definition of the atom types
ntypat 2

znucl 23 8 


#Definition of the atoms
natom 12 
typat 4*1 8*2 
xred 

 0.0 0.7189 0.0 #V1
0.0 -0.7189 0.0#V1
0.2314 0.0 0.5312 #v2
-0.2314 0.0 -0.5312 #v2
0.1482 0.2475 0.2942 #O1
-0.1482 0.2475 -0.2942 #O1
-0.1482 -0.2475 -0.2942 #O1
0.1482 -0.2475 0.2942 #O1
0.3969 0.0 0.2089 #O2
-0.3969 0.0 -0.2089 #O2
0.10 0.0 0.7987 #O3
-0.10 0.0 -0.7987 #O3

##### LDA+U
nspden 2
nsppol 2

#usepawu1 1
usepawu 1

lpawu 2 -1
upawu 4.2 0
jpawu 0.8 0

usepaw 1

prtwf 1
getwfk -1
prtden 0

pawecutdg 36

#Definition of the planewave basis set
ecut 18

#Definition of the k-point grid

kptopt 1 # Option for the automatic generation of k points, taking

# into account the symmetry
ngkpt 4 4 4


nshiftk 1 # of the reciprocal space. For a FCC real space lattice,
shiftk 0.5 0.5 0.5


#Definition of the SCF procedure
nstep 20 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when, twice in a row, the difference 
diemac 12.0 
--------------
I gratitude for any one can help me to solve this problem.

yours sincerely,
Mauludi