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[Bernard Amadon <bernard.amadon@cea.fr>]

Dear Mr Mauludi,

I assume you tested that this appends only when LDA+U is used...
Could you give the version of Abinit that you use ?

Best regards
Bernard Amadon

mauludi@skku.edu a écrit :
> 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
>
>