[Pw_forum] Problem with Ni/Ni3Al system

[Gabriele Sclauzero]

Dear Adriano,

    first, why don't you specify ecutrho? Then, which linear algebra libraries are you using (and also which compiler, which OS,...)?


GS

   
Il giorno 29/ago/2011, alle ore 20.10, <martins at if.uff.br> <martins at if.uff.br> ha scritto:

> Dear all,
> 
> I'm trying to study the Ni/Ni3Al system. For starting, I built a Nx =  
> Ny = Nz = 2 supercell (the Ni and Ni3Al lattice parameters are very  
> close), resulting a 32 atoms system. The input file is:
> 
>  &control
>     calculation = 'vc-relax'
>     restart_mode= 'from_scratch'
>     prefix='NiNi3Al'
>     tstress = .true.
>     tprnfor = .true.
>     pseudo_dir = '/home/martins/programas/espresso-4.2.1/pseudo/',
>     outdir='/home/martins/calculos/QE/NiNi3Al/32at/'
>  /
>  &system
>       ibrav =  1,
>   celldm(1) = 13.45,
>         nat =  32,
>        ntyp = 2,
>     ecutwfc = 50.0,
>       nspin = 2,
> starting_magnetization(1) = 0.0,
> starting_magnetization(2) = 0.2,
> occupations = 'smearing',
>    smearing = 'mv',
>     degauss = 0.02,
>  /
>  &electrons
>     diagonalization='david'
>     mixing_mode = 'plain'
>     mixing_beta = 0.7
>     conv_thr =  1.0d-6
>  /
> &ions
> ion_dynamics = 'bfgs'
> /
> &cell
> cell_dynamics = 'bfgs'
>   cell_dofree = 'z'
> /
> ATOMIC_SPECIES
>  Al  26.981  Al.pbe-sp-van.UPF
>  Ni  58.693  Ni.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS angstrom
> Ni     0.00000     0.00000     0.00000
> Ni     0.00000     1.77936     1.77936
> Ni     1.77936     1.77936     0.00000
> Ni     1.77936     0.00000     1.77936
> Ni     3.55872     0.00000     0.00000
> Ni     3.55872     1.77936     1.77936
> Ni     5.33807     1.77936     0.00000
> Ni     5.33807     0.00000     1.77936
> Ni     0.00000     3.55872     0.00000
> Ni     0.00000     5.33807     1.77936
> Ni     1.77936     5.33807     0.00000
> Ni     1.77936     3.55872     1.77936
> Ni     3.55872     3.55872     0.00000
> Ni     3.55872     5.33807     1.77936
> Ni     5.33807     5.33807     0.00000
> Ni     5.33807     3.55872     1.77936
> Al     0.00000     0.00000     3.55872
> Ni     0.00000     1.77936     5.33807
> Ni     1.77936     1.77936     3.55872
> Ni     1.77936     0.00000     5.33807
> Al     3.55872     0.00000     3.55872
> Ni     3.55872     1.77936     5.33807
> Ni     5.33807     1.77936     3.55872
> Ni     5.33807     0.00000     5.33807
> Al     0.00000     3.55872     3.55872
> Ni     0.00000     5.33807     5.33807
> Ni     1.77936     5.33807     3.55872
> Ni     1.77936     3.55872     5.33807
> Al     3.55872     3.55872     3.55872
> Ni     3.55872     5.33807     5.33807
> Ni     5.33807     5.33807     3.55872
> Ni     5.33807     3.55872     5.33807
> K_POINTS automatic
>   2  2  2   0  0  0
> 
> However, I've got the following error message:
> 
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from cdiaghg : error #       201
>      diagonalization (ZHEGV*) failed
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> I did some variations on the input parameters (CG instead of DAVID,  
> DAMP instead of BFGS, ...) and the calculation continue to giving the  
> same error message. Are there some problem with my input file? Any  
> suggestion?
> 
> I appreciate any help. Best regards,
> 
> Adriano
> 
> ------------------------------------
> Adriano de Souza Martins
> Professor Adjunto III
> Departamento de Física - ICEx
> Polo Universitário de Volta Redonda
> Universidade Federal Fluminense
> ------------------------------------
> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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