[Pw_forum] Problem with Ni/Ni3Al system
martins at if.uff.br
martins at if.uff.br
Mon Aug 29 20:10:59 CEST 2011
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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