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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

I can't see your atoms in your input file ?
Is it possible that your system appear as a metal in LDA ?

PMA

On Dec 28, 2007 3:16 AM, Durgun Engin < Engin.Durgun@ulg.ac.be> wrote:

Dear all,

I tried to perform calculation using wavelets using the version 5.5.2. and
I received an error message of


    iter   Etot(hartree)      deltaE(h)  grdnorm    vres2    diffor
maxfor

 mklocl_wavelets: Create local potential from ions.
 ----------------------------------------------------------- Ionic
Potential Creation
 total ionic charge, leaked charge           -39.999999999996   0.000E+00
 ion-ion interaction energy  1.08188362124688E+02
 PSolver, free  BC, dimensions:   137  137  137   proc    1   ixc:  0 ...
 subroutine f_poissonsolver: problem of allocation of array zmpi2.

Thank you in advance and happy new year. Best regards,

Engin


My input file is:

ixc 1 #1:lda

optcell 0
nsppol 1 #1:unpolarized 2:polarized
ionmov 2 # chose 2 or 3
ntime  100 #ionic steps

nstep   100 #electronic steps
toldfe 1.0d-5 #energy convergence in hartree

# WVL
iscf 2 # must for wavelet
usewvl 1
wvl_hgrid 0.5
wvl_crmult 6 #default
wvl_frmult 10 #default
wvl_cpmult 10 #default
wvl_fpmult 10 #default
wvl_nprccg 15
icoultrtmt 1      # Use Poisson solver
#optforces 0       # Don't compute the forces inside the SCF loop
optstress 0       # Don't compute stress (required for wavelets)
nscforder 16      # order of wavelet for Poisson solver
nwfshist 8

# Common parameters
nkpt   1
kpt    0.0 0.0 0.0
wtk    1.0
occopt 1
diemac 1.0
diemix 0.5

-- 
Pierre-Matthieu Anglade