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<div class="moz-cite-prefix">check your cell with xcrysdens or other
structural viewer<br>
stefano<br>
<br>
On 11/29/2013 08:20 AM, Ganjar Kurniawan wrote:<br>
</div>
<blockquote
cite="mid:1385709607.65961.YahooMailNeo@web121906.mail.ne1.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:12pt">
<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="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;">here it is the input that i
use</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;"><br>
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;">&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="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;"><br>
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;">what wrong with my input???
<br>
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;">anybody can correct it??</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;"><br>
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;">Best regard<br>
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;">Ganjar Kurniawan</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;">Bandung Institute of
Technology, Indonesia</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;"><br>
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;"><br>
</div>
</div>
<br>
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