[Pw_forum] Problem with Ni/Ni3Al system

[Eugenio Furtado]

Dear brazilian coleague, 

I didn't find anythig wrong with your input. So, I succeded and it is still running (is now in the first iteration..). 
Anything wasnt changed... 

Best regards! 
Abraço! 
Egn 


----- Mensagem original ----- 
De: martins at if.uff.br 
Para: "pw forum" <pw_forum at pwscf.org> 
Enviadas: Segunda-feira, 29 de Agosto de 2011 15:10:59 
Assunto: [Pw_forum] Problem with Ni/Ni3Al system 

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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-- 
Eugenio Furtado de Souza 
Laboratorio de Modelagem Molecular-LABMMOL 
Universidade Federal do Rio de Janeiro 
Av. Athos da Silveira Ramos No 149, CT, Bloco A, sala 609 
tel: (21) 2562-7132 
Cidade Universitária, Ilha do Fundão, Rio de Janeiro-RJ, CEP 21941-90 
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