The ABINIT Users Mailing List ( CLOSED )

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

Dear all,

I would like to thank you for your responses. Is is really strange that
the job is running for one atomic postion but do not for the other.
Interestingly, it is running when I used PBE instead of LDA (ixc=11
instead of ixc=1). I am running this job in a cluster (infiniti band
opteron cluster and using mpich-1.2.6 eth-intel9.1 compiler ) and using
version 5.5.2. Since I have not compiled it myself, unfortunately, I do
not know compilation details. I used HGH potentials for both LDA and PBE.
I am facing convergence problems but at least it is working for PBE.

Thank you in advance...

Engin


> 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
>