<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>Dear all, <br>
</p>
<p> <br>
</p>
<p>I am trying to get a geometry optimization done on sodalite, however, when I run it, it seems that it is idle and nothing is happening. I also used the prompt "
<b>mpirun -np 4 pw.x -inp SOD.geo.in SOD.geo.out </b>" to speed it up and again it seems as if it's being idle.
<br>
</p>
<p><span> <br>
</span></p>
<p><span> By doing this optimization I'm also trying to find the optimal value of k-points, ecutwfc and etc.I don't know if my input file is correct or not. Any help would be appreciated.
<br>
</span></p>
<p><span> </span><br>
</p>
<p> Here is my input file:</p>
<p><br>
</p>
<p><font color="#006fc9">&control<br>
calculation='relax'<br>
restart_mode='from_scratch'<br>
prefix='sod'<br>
tstress=.false.<br>
tprnfor=.true.<br>
pseudo_dir='/global/espresso/pseudo/'<br>
outdir='./scratch/'<br>
verbosity='high'<br>
etot_conv_thr=1e-7<br>
forc_conv_thr=1e-6<br>
nstep=5000<br>
wf_collect=.true.<br>
max_seconds=84000<br>
/<br>
&system<br>
ibrav=0<br>
nat=36<br>
ntyp=2<br>
ecutwfc=50<br>
/<br>
&electrons<br>
diagonalization='david'<br>
mixing_mode='plain'<br>
mixing_beta=0.7<br>
conv_thr=3e-10<br>
electron_maxstep=999<br>
/<br>
&ions<br>
trust_radius_ini=0.010<br>
ion_dynamics='bfgs'<br>
/<br>
&cell<br>
cell_dynamics='bfgs'<br>
wmass=0.0001<br>
press=0<br>
cell_factor=1.2<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.086 Si.pbe-n-nc.UPF<br>
O 15.9994 O.pbe-nc.UPF<br>
<br>
ATOMIC_POSITIONS bohr<br>
O 4.223852 10.209245 16.553687<br>
O 12.694549 1.738548 8.082990<br>
O 16.194639 10.209245 16.553687<br>
O 7.723942 1.738548 8.082990<br>
O 16.194639 10.209245 4.582900<br>
O 7.723942 1.738548 13.053597<br>
O 4.223852 10.209245 4.582900<br>
</font></p>
<p><font color="#006fc9"> O 12.694549 1.738548 13.053597<br>
O 16.194639 4.223852 10.568293<br>
O 7.723942 12.694549 19.038991<br>
O 16.194639 16.194639 10.568293<br>
O 7.723942 7.723942 2.097596<br>
O 4.223852 16.194639 10.568293<br>
O 12.694549 7.723942 2.097596<br>
O 4.223852 4.223852 10.568293<br>
O 12.694549 12.694549 2.097596<br>
O 10.209245 16.194639 4.582900<br>
O 1.738548 7.723942 13.053597<br>
O 10.209245 16.194639 16.553687<br>
O 1.738548 7.723942 8.082990<br>
O 10.209245 4.223852 16.553687<br>
O 1.738548 12.694549 8.082990<br>
O 10.209245 4.223852 4.582900<br>
O 1.738548 12.694549 13.053597<br>
Si 5.973897 10.209245 19.038991<br>
Si 14.444594 1.738548 10.568293<br>
Si 14.444594 10.209245 2.097596<br>
Si 5.973897 1.738548 10.568293<br>
Si 1.738548 5.973897 10.568293<br>
Si 10.209245 14.444594 19.038991<br>
Si 1.738548 14.444594 10.568293<br>
Si 10.209245 5.973897 2.097596<br>
Si 10.209245 1.738548 6.332945<br>
Si 1.738548 10.209245 14.803642<br>
Si 10.209245 1.738548 14.803642<br>
Si 1.738548 10.209245 6.332945<br>
<br>
K_POINTS automatic<br>
2 2 2 0 0 0<br>
<br>
CELL_PARAMETERS angstrom<br>
8.848 0 0<br>
0 8.848 0<br>
0 0 8.848</font><br>
<br>
</p>
<p>Thank you,
<br>
</p>
<p></p>
<br>
<p></p>
<p><br>
</p>
<div id="Signature">
<div id="divtagdefaultwrapper" style="font-size:12pt; color:#000000; background-color:#FFFFFF; font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Amir M. Mofrad<span> <br>
</span></p>
<p>University of Missouri<br>
</p>
</div>
</div>
</div>
</body>
</html>