[Pw_forum] Problem with Ni/Ni3Al system

[elbuesta at icqmail.com]

 Dear Adriano, 

I just tested your input here in our cluster I was not able to reproduce your error. When does it occur, is it in the end of the optimization?

Fabio Negreiros Ribeiro
CNR - Pisa


 

 




   

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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