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

Hi,

Sorry to get back to you so late. Its hard to find time to work on holidays with a cute son as mine hanging on your neck...

As you noticed atomic positions can be important since they appear to be (potentialy) the source of your problem. Also it's much more easy to have them if anyone is going to try to reproduce the error you get. 
It is all the more important in your case as all other parameters are unchanged from the values from the automated tests...

In the present case I'm afraid that, even with the right atomic position I'm still not able to reproduce the bug you mentionned. I've taken the HGH pseudopotentials for Ge and Te. Abinit/BigDFT 
5.5.1 is just running fine on your input file. 
Which pseudopotential are you using ? 

REgards

PMA

On Dec 30, 2007 4:08 PM, Durgun Engin < Engin.Durgun@ulg.ac.be> wrote:

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

-- 
Pierre-Matthieu Anglade