<div>Thanks for the help</div>
<div>and I am sorry about not writing my complete name and designation,</div>
<div> I am running an optimization for SrFeO3 ( a mettalic perovskite system )"  the input structure is<font size="2"></font></div>
<p><font size="2">calculation = 'vc-relax',</font></p>
<p>restart_mode = 'from_scratch',</p>
<p>tstress = .TRUE.,</p>
<p>tprnfor = .TRUE.,</p>
<p>prefix = 'vcanti',</p>
<p>pseudo_dir = </p>
<p>outdir=</p>
<p>/</p>
<p></p>
<p>&SYSTEM</p>
<p>ibrav = 1,</p>
<p>celldm(1) = 7.66,</p>
<p>nbnd=188,</p>
<p>nat =40,</p>
<p>nelec = 288,</p>
<p>ntyp =3,</p>
<p>ecutwfc = 100,</p>
<p>ecutrho = 395,</p>
<p>occupations = 'ensemble',</p>
<p>smearing='fd',</p>
<p>degauss=6000,</p>
<p>nspin=2,</p>
<p>nelup=160,</p>
<p>neldw=128,</p>
<p>/</p>
<p></p>
<p>&ELECTRONS</p>
<p>diagonalization = 'cg',</p>
<p>emass = 1000.d0,</p>
<p>emass_cutoff = 4.d0,</p>
<p>orthogonalization = 'Gram-Schmidt',</p>
<p>startingwfc = 'random',</p>
<p>n_inner = 8,</p>
<p>tcg = .true.,</p>
<p>passop=0.3,</p>
<p>maxiter = 250,</p>
<p>conv_thr=1.d-6</p>
<p>/</p>
<p></p>
<p>&IONS</p>
<p>ion_dynamics = 'sd',</p>
<p>ion_damping = 0.,</p>
<p>ion_positions = 'from_input',</p>
<p>greasp=1.0,</p>
<p>ion_temperature = 'not_controlled',</p>
<p>/</p>
<p>&CELL</p>
<p>cell_dynamics = 'sd'</p>
<p>/</p>
<p>ATOMIC_SPECIES</p>
<p>Sr 87.62 Sr.pbe-nsp-van.UPF</p>
<p>Fe 55.85 Fe.pbe-nd-rrkjus.UPF</p>
<p>O 16.00 O.pbe-van-bm.UPF</p>
<p>ATOMIC_POSITIONS</p>
<p>Sr 0.250000 0.250000 0.250000</p>
<p>Sr 0.750000 0.250000 0.250000 </p>
<p>Sr 0.250000 0.750000 0.250000 </p>
<p>Sr 0.750000 0.750000 0.250000 </p>
<p>Sr 0.250000 0.250000 0.750000 </p>
<p>Sr 0.750000 0.250000 0.750000 </p>
<p>Sr 0.250000 0.750000 0.750000 </p>
<p>Sr 0.750000 0.750000 0.750000 </p>
<p>Fe 0.000000 0.000000 0.000000 </p>
<p>Fe 0.500000 0.000000 0.000000 </p>
<p>Fe 0.000000 0.500000 0.000000 </p>
<p>Fe 0.500000 0.500000 0.000000 </p>
<p>Fe 0.000000 0.000000 0.500000 </p>
<p>Fe 0.500000 0.000000 0.500000 </p>
<p>Fe 0.000000 0.500000 0.500000 </p>
<p>Fe 0.500000 0.500000 0.500000 </p>
<p>O 0.250000 0.250000 0.000000 </p>
<p>O 0.250000 0.000000 0.250000 </p>
<p>O 0.000000 0.250000 0.250000 </p>
<p>O 0.750000 0.250000 0.000000 </p>
<p>O 0.750000 0.000000 0.250000 </p>
<p>O 0.500000 0.250000 0.250000</p>
<p>O 0.250000 0.750000 0.000000 </p>
<p>O 0.250000 0.500000 0.250000 </p>
<p>O 0.000000 0.750000 0.250000 </p>
<p>O 0.750000 0.750000 0.000000 </p>
<p>O 0.750000 0.500000 0.250000 </p>
<p>O 0.500000 0.750000 0.250000 </p>
<p>O 0.250000 0.250000 0.500000 </p>
<p>O 0.250000 0.000000 0.750000 </p>
<p>O 0.000000 0.250000 0.750000 </p>
<p>O 0.750000 0.250000 0.500000 </p>
<p>O 0.750000 0.000000 0.750000 </p>
<p>O 0.500000 0.250000 0.750000 </p>
<p>O 0.250000 0.750000 0.500000 </p>
<p>O 0.250000 0.500000 0.750000 </p>
<p>O 0.000000 0.750000 0.750000 </p>
<p>O 0.750000 0.750000 0.500000 </p>
<p>O 0.750000 0.500000 0.750000 </p>
<p>O 0.500000 0.750000 0.750000</p>
<p>K_POINTS {automatic}</p>
<p>2 2 2 0 0 0 </p>
<p></p>
<p> and the error I am getting is</p><font size="2">
<p>PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES</p>
<p>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</p>
<p>from dspev_drv : error # 287</p>
<p>diagonalization failed </p>
<p>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</p>
<p>stopping ...</p>
<p> </p></font>
<p>If please help me in this matter that will be really great.</p>
<p>Thanks in advance.</p>
<p>                        shruba gangopadhyay</p>
<p>                       Graduate student</p>
<p>                      Department of chemistry,</p>
<p>                      University of Central Florida</p>
<p>                      FL - 32826</p>
<div><br clear="all"><br>-- <br>'friendship doubles joys and reduces sorrows by half' (Francis Bacon). </div>