[Pw_forum] error in "vc-relax" calculation

[shruba at gmail.com]

Thanks for the help
and I am sorry about not writing my complete name and designation,
 I am running an optimization for SrFeO3 ( a mettalic perovskite system )"
the input structure is

calculation = 'vc-relax',

restart_mode = 'from_scratch',

tstress = .TRUE.,

tprnfor = .TRUE.,

prefix = 'vcanti',

pseudo_dir =

outdir=

/

&SYSTEM

ibrav = 1,

celldm(1) = 7.66,

nbnd=188,

nat =40,

nelec = 288,

ntyp =3,

ecutwfc = 100,

ecutrho = 395,

occupations = 'ensemble',

smearing='fd',

degauss=6000,

nspin=2,

nelup=160,

neldw=128,

/

&ELECTRONS

diagonalization = 'cg',

emass = 1000.d0,

emass_cutoff = 4.d0,

orthogonalization = 'Gram-Schmidt',

startingwfc = 'random',

n_inner = 8,

tcg = .true.,

passop=0.3,

maxiter = 250,

conv_thr=1.d-6

/

&IONS

ion_dynamics = 'sd',

ion_damping = 0.,

ion_positions = 'from_input',

greasp=1.0,

ion_temperature = 'not_controlled',

/

&CELL

cell_dynamics = 'sd'

/

ATOMIC_SPECIES

Sr 87.62 Sr.pbe-nsp-van.UPF

Fe 55.85 Fe.pbe-nd-rrkjus.UPF

O 16.00 O.pbe-van-bm.UPF

ATOMIC_POSITIONS

Sr 0.250000 0.250000 0.250000

Sr 0.750000 0.250000 0.250000

Sr 0.250000 0.750000 0.250000

Sr 0.750000 0.750000 0.250000

Sr 0.250000 0.250000 0.750000

Sr 0.750000 0.250000 0.750000

Sr 0.250000 0.750000 0.750000

Sr 0.750000 0.750000 0.750000

Fe 0.000000 0.000000 0.000000

Fe 0.500000 0.000000 0.000000

Fe 0.000000 0.500000 0.000000

Fe 0.500000 0.500000 0.000000

Fe 0.000000 0.000000 0.500000

Fe 0.500000 0.000000 0.500000

Fe 0.000000 0.500000 0.500000

Fe 0.500000 0.500000 0.500000

O 0.250000 0.250000 0.000000

O 0.250000 0.000000 0.250000

O 0.000000 0.250000 0.250000

O 0.750000 0.250000 0.000000

O 0.750000 0.000000 0.250000

O 0.500000 0.250000 0.250000

O 0.250000 0.750000 0.000000

O 0.250000 0.500000 0.250000

O 0.000000 0.750000 0.250000

O 0.750000 0.750000 0.000000

O 0.750000 0.500000 0.250000

O 0.500000 0.750000 0.250000

O 0.250000 0.250000 0.500000

O 0.250000 0.000000 0.750000

O 0.000000 0.250000 0.750000

O 0.750000 0.250000 0.500000

O 0.750000 0.000000 0.750000

O 0.500000 0.250000 0.750000

O 0.250000 0.750000 0.500000

O 0.250000 0.500000 0.750000

O 0.000000 0.750000 0.750000

O 0.750000 0.750000 0.500000

O 0.750000 0.500000 0.750000

O 0.500000 0.750000 0.750000

K_POINTS {automatic}

2 2 2 0 0 0

 and the error I am getting is

PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

from dspev_drv : error # 287

diagonalization failed

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...



If please help me in this matter that will be really great.

Thanks in advance.

                        shruba gangopadhyay

                       Graduate student

                      Department of chemistry,

                      University of Central Florida

                      FL - 32826


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