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<div> Dear Adriano, <br>
<br>
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?<br>
<br>
Fabio Negreiros Ribeiro<br>
CNR - Pisa<br>
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<div>Il giorno 29/ago/2011, alle ore 20.10, <<a href="mailto:martins@if.uff.br">martins@if.uff.br</a>> <<a href="mailto:martins@if.uff.br">martins@if.uff.br</a>> ha scritto:</div>
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<div>Dear all,<br>
<br>
I'm trying to study the Ni/Ni3Al system. For starting, I built a Nx = <br>
Ny = Nz = 2 supercell (the Ni and Ni3Al lattice parameters are very <br>
close), resulting a 32 atoms system. The input file is:<br>
<br>
&control<br>
calculation = 'vc-relax'<br>
restart_mode= 'from_scratch'<br>
prefix='NiNi3Al'<br>
tstress = .true.<br>
tprnfor = .true.<br>
pseudo_dir = '/home/martins/programas/espresso-4.2.1/pseudo/',<br>
outdir='/home/martins/calculos/QE/NiNi3Al/32at/'<br>
/<br>
&system<br>
ibrav = 1,<br>
celldm(1) = 13.45,<br>
nat = 32,<br>
ntyp = 2,<br>
ecutwfc = 50.0,<br>
nspin = 2,<br>
starting_magnetization(1) = 0.0,<br>
starting_magnetization(2) = 0.2,<br>
occupations = 'smearing',<br>
smearing = 'mv',<br>
degauss = 0.02,<br>
/<br>
&electrons<br>
diagonalization='david'<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.7<br>
conv_thr = 1.0d-6<br>
/<br>
&ions<br>
ion_dynamics = 'bfgs'<br>
/<br>
&cell<br>
cell_dynamics = 'bfgs'<br>
cell_dofree = 'z'<br>
/<br>
ATOMIC_SPECIES<br>
Al 26.981 Al.pbe-sp-van.UPF<br>
Ni 58.693 Ni.pbe-nd-rrkjus.UPF<br>
ATOMIC_POSITIONS angstrom<br>
Ni 0.00000 0.00000 0.00000<br>
Ni 0.00000 1.77936 1.77936<br>
Ni 1.77936 1.77936 0.00000<br>
Ni 1.77936 0.00000 1.77936<br>
Ni 3.55872 0.00000 0.00000<br>
Ni 3.55872 1.77936 1.77936<br>
Ni 5.33807 1.77936 0.00000<br>
Ni 5.33807 0.00000 1.77936<br>
Ni 0.00000 3.55872 0.00000<br>
Ni 0.00000 5.33807 1.77936<br>
Ni 1.77936 5.33807 0.00000<br>
Ni 1.77936 3.55872 1.77936<br>
Ni 3.55872 3.55872 0.00000<br>
Ni 3.55872 5.33807 1.77936<br>
Ni 5.33807 5.33807 0.00000<br>
Ni 5.33807 3.55872 1.77936<br>
Al 0.00000 0.00000 3.55872<br>
Ni 0.00000 1.77936 5.33807<br>
Ni 1.77936 1.77936 3.55872<br>
Ni 1.77936 0.00000 5.33807<br>
Al 3.55872 0.00000 3.55872<br>
Ni 3.55872 1.77936 5.33807<br>
Ni 5.33807 1.77936 3.55872<br>
Ni 5.33807 0.00000 5.33807<br>
Al 0.00000 3.55872 3.55872<br>
Ni 0.00000 5.33807 5.33807<br>
Ni 1.77936 5.33807 3.55872<br>
Ni 1.77936 3.55872 5.33807<br>
Al 3.55872 3.55872 3.55872<br>
Ni 3.55872 5.33807 5.33807<br>
Ni 5.33807 5.33807 3.55872<br>
Ni 5.33807 3.55872 5.33807<br>
K_POINTS automatic<br>
2 2 2 0 0 0<br>
<br>
However, I've got the following error message:<br>
<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
task # 0<br>
from cdiaghg : error # 201<br>
diagonalization (ZHEGV*) failed<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
I did some variations on the input parameters (CG instead of DAVID, <br>
DAMP instead of BFGS, ...) and the calculation continue to giving the <br>
same error message. Are there some problem with my input file? Any <br>
suggestion?<br>
<br>
I appreciate any help. Best regards,<br>
<br>
Adriano<br>
<br>
------------------------------------<br>
Adriano de Souza Martins<br>
Professor Adjunto III<br>
Departamento de Física - ICEx<br>
Polo Universitário de Volta Redonda<br>
Universidade Federal Fluminense<br>
------------------------------------<br>
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