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["Durgun Engin" <Engin.Durgun@ulg.ac.be>]

Dear Pierre-Matthieu,

I`d like to thank you for your response. I thought that the postions of
atoms would be irrelevant so that I did not attach them.

I tried the input files in bigdft directory and they ran without error.
When I just change the positions of atoms keeping everyhing same it gives
an error message. (which is same as the previous one)

iter   Etot(hartree)      deltaE(h)  grdnorm    vres2

 mklocl_wavelets: Create local potential from ions.
 ----------------------------------------------------------- Ionic
Potential Creation
 total ionic charge, leaked charge           -39.999999999997   0.000E+00
 ion-ion interaction energy  1.12808588314481E+02
 PSolver, free  BC, dimensions:   137  137  137   proc    1   ixc:  0 ...
  subroutine f_poissonsolver: problem of allocation of array zmpi2

The input file (which is same as t05.in in bigdft) is below. It works for
the positions with "#"(the positions in the example) but it does not for
the other (my positions). I tried different cell dimensions, switch on/off
symmetry, metallic occupation, shift the atoms... but none of them works.

Thank you in advance and happy new year.

Best wishes

Engin

nstep 20

 acell 3*10
 ecut 10
 kpt   0 0 0
 natom  8
 nband 20
 nkpt  1
 nsym  1
 ntypat  2
 rprim   1 0 0  0 1 0  0 0 1
# symrel  1 0 0  0 1 0  0 0 1
 toldfe 1.0d-4
 typat  1 1 1 1 2 2 2 2
 xcart
 2.5 2.5 2.5
 7.5 7.5 2.5
 2.5 7.5 7.5
 7.5 2.5 7.5
 7.5 2.5 2.5
 2.5 7.5 2.5
 2.5 2.5 7.5
 7.5 7.5 7.5

#0 0 0
#2.192 0 0
#1.437623199004281621 1.044494393323724765 0
#1.437623199004281621 -1.044494393323724765 0
#-0.6546356874363436925 0 1.40387076211977058
#-0.6546356874363436925 0 -1.40387076211977058
#2.788500000000000132 0 1.033168306714835246
#2.788500000000000132 0 -1.033168306714835246
 znucl 32 52

 usewvl 1
 iscf 2
 optstress 0
 optforces 0
 wvl_hgrid 0.5
 icoultrtmt 1
 nscforder 14
 wvl_nprccg 5