<div dir="ltr">hi<div>Dear Ganjar</div><div>change your 'diagonalization ' from 'davidson' to 'cg'. i have already this problem.</div><div><br></div><div><br></div><div>best regard</div><div>ehsan targholi</div>

<div>graduate student of chemistry department of iust</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Nov 29, 2013 at 10:50 AM, Ganjar Kurniawan <span dir="ltr"><<a href="mailto:zargan88@yahoo.com" target="_blank">zargan88@yahoo.com</a>></span> wrote:<br>

<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif"><div>Dear QE user...</div><div>I`m trying to optimize geometry of Li2FeSiO4 structure using 'relax', but the result said that the " convergence NOT achieved after 100 iterations: stopping ". I have used the atomic position from the literature.<br>

</div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">here it is the input that i use</div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">

<br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">&CONTROL<br> calculation = 'relax', <br> restart_mode =
 'from_scratch',<br> nstep = 50<br> outdir = '/home/ganjar/Li2FeSiO4/pmn21/normal/relax'<br> pseudo_dir = '/share/apps/espresso-5.0.2/pseudo',<br> prefix='files_lar'<br> tprnfor = .true. <br>

 tstress = .true.<br> etot_conv_thr = 1.0D-4, forc_conv_thr = 1.0D-2<br>/<br>&SYSTEM<br>ibrav=0, a = 6.3219, b = 5.3935, c = 4.9939, cosAB = 0, cosAC = 0, cosBC = 0, nat = 16, ntyp = 4, ecutwfc = 30, ecutrho = 240,<br>

 occupations = 'smearing', smearing='marzari-vanderbilt', degauss= 0.015, nspin=1 <br>/<br>&ELECTRONS<br><br> conv_thr = 1.0D-8<br> diagonalization = 'david',  mixing_beta = 0.7, startingpot = 'atomic', startingwfc = 'random', tqr = .true.<br>

/<br>&IONS<br> ion_dynamics = 'bfgs'<br>/<br>ATOMIC_SPECIES<br> Li  6.9410  Li.pbe-mt_fhi.UPF<br> Fe  55.847  Fe.pbe-mt_fhi.UPF <br> Si  28.085  Si.pbe-mt_fhi.UPF <br> O   15.999 
 O.pbe-mt_fhi.UPF<br>CELL_PARAMETERS alat <br>      <br> 1.000   0.000   0.000<br> 0.000   1.000   0.000<br> 0.000   0.000   1.000<br><br>ATOMIC_POSITIONS alat<br><br>Li  0.2498  0.3307  0.8023<br>Li  0.2501  0.6693  0.3023<br>

Li  0.7498  0.6693  0.3023<br>Li  0.7501  0.3307  0.8023<br>Fe  0.5000  0.8261  0.7960<br>Fe  0.0000  0.1738  0.2960<br>Si  0.0000  0.8297  0.8112<br>Si  0.5000  0.1702  0.3112<br>O   0.2145  0.6849  0.7013<br>O   0.2854  0.3150  0.2013<br>

O   0.7145  0.3150  0.2013<br>O   0.7854  0.6849  0.7013<br>O   0.0000  0.1231  0.7118<br>O   0.5000  0.8768  0.2118<br>O   0.5000  0.1794 
 0.6417<br>O   0.0000  0.8205  0.1417<br><br>K_POINTS automatic<br>2 4 4 0 0 0<br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"><br></div>

<div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">what wrong with my input??? <br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">

anybody can correct it??</div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"><br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">

Best
 regard<span class="HOEnZb"><font color="#888888"><br></font></span></div><span class="HOEnZb"><font color="#888888"><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">

Ganjar Kurniawan</div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">Bandung Institute of Technology, Indonesia</div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">

<br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"><br></div></font></span></div></div><br>_______________________________________________<br>


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