<div>Hi All,</div>
<div> I am facing convergence problem, described in manual </div>
<div>''<font face="CMR12">A typical sign of such behavior is that ,the self-consistency error goes down, down, down, than all of a sudden up again, and so on'</font></div>
<div> it is a perovskite system SrCoO3 which is (2 x 2 x2) unit . I am using ultrasoft pseudopotential, I tried all the option described in manual, it was working for (1 x1 x1) unit before but for 2 x2x2 is is not converging , Here is my sample input,
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<p>&CONTROL<br> calculation = 'scf',<br> restart_mode = 'from_scratch',<br> tstress = .TRUE.,<br> tprnfor = .TRUE.,<br> prefix = '710d',<br> pseudo_dir =<br> outdir=</p>
<p>/</p>
<p>&SYSTEM<br> ibrav = 1,<br> celldm(1) = 14.2<br> nat =40,<br> ntyp =3,<br> ecutwfc = 45,<br> ecutrho = 360,<br> nspin=2,<br> multiplicity=9,<br> nbnd=364,<br> occupations = 'smearing',<br> smearing ='marzari-vanderbilt',
<br> degauss=0.04,</p>
<p>/<br>&ELECTRONS<br> electron_maxstep =400,<br> emass =1000.d0,<br> emass_cutoff = 4.d0,<br> orthogonalization = 'Gram-Schmidt',<br> startingwfc ='atomic',<br> n_inner = 8,<br> tcg = .TRUE.,<br>
passop=0.3,<br> maxiter = 250,<br> conv_thr=1.d-6,<br> mixing_mode='local-TF'<br> mixing_beta=0.1<br>/</p>
<p>ATOMIC_SPECIES<br>.........................................<br>ATOMIC_POSITIONS<br>.................................</p>
<p>K_POINTS {automatic}<br> 2 2 2 1 1 1</p>
<p> If anyone can give me hints to fix this problem, that will be great.</p>
<p>Thanks in advance</p>
<p> Shruba Gangopadhyay<br></p><br clear="all"> <br>-- <br>shruba gangopadhyay<br>graduate student<br>department of chemistry<br>university of central florida<br>orlando, FL-32826<br>'friendship doubles joys and reduces sorrows by half' (Francis Bacon).
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