<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div>Check your input configuration with xcrysdens. You have some unreasonably close pairs of atoms. <br><br>stefano <div>(sent from my phone)</div></div><div><br>On 30 Jul 2016, at 14:13, Najm ul Aarifeen <<a href="mailto:najamphysics@hotmail.com">najamphysics@hotmail.com</a>> wrote:<br><br></div><blockquote type="cite"><div>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>Hi,</p>
<p>Dear members, i am facing a problem while running a calculation for stress on a supercell . As i am new in environment of Quantum espresso , so i am not able tackle this problem. Following error is appeared while running input file</p>
<p>'''</p>
<p></p>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine ewald (1):<br>
optimal alpha not found<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...</div>
<p></p>
<p><br>
</p>
<p>Whereas my input file is below</p>
<p><br>
</p>
<p></p>
<div> &CONTROL<br>
calculation = 'relax' ,<br>
restart_mode = 'from_scratch' ,<br>
outdir = '/home/drafaq/QEROOT/espresso-5.4.0/temp1/' ,<br>
wfcdir = '/home/drafaq/QEROOT/espresso-5.4.0/temp2/' ,<br>
pseudo_dir = '/home/najm/QExpresso/examples/upf_files/' ,<br>
disk_io = 'default' ,<br>
verbosity = 'high' ,<br>
forc_conv_thr = 0.001 ,<br>
tstress = .true. ,<br>
tprnfor = .true. ,<br>
/<br>
&SYSTEM<br>
ibrav = 8,<br>
celldm(1) = 6.65,<br>
celldm(2) = 6.65,<br>
celldm(3) = 13.31,<br>
nat = 6,<br>
ntyp = 4,<br>
ecutwfc = 0.6 ,<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 40,<br>
/<br>
&IONS<br>
pot_extrapolation = 'none' ,<br>
wfc_extrapolation = 'none' ,<br>
/<br>
ATOMIC_SPECIES<br>
Ni 58.69000 Ni.pbe-nd-rrkjus.UPF <br>
Fe 55.84000 Fe.pbe-nd-rrkjus.UPF <br>
W 183.64000 W.pbe-nsp-van.UPF <br>
Cr 51.99000 Cr.pbe-sp-van.UPF <br>
ATOMIC_POSITIONS angstrom <br>
Ni 0.000000000 0.000000000 0.000000000 <br>
Ni 0.500000000 0.000000000 0.750000000 <br>
Ni 0.000000000 0.000000000 0.500000000 <br>
Fe 0.500000000 0.500000000 0.000000000 <br>
W 0.500000000 0.500000000 0.500000000 <br>
Cr 0.000000000 0.500000000 0.750000000 <br>
K_POINTS automatic <br>
1 1 1 1 1 1 </div>
<p></p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<p>i also have tried to search in previous messages of MAILINGLIST but not found . Please guide me
<br>
</p>
<p><br>
</p>
<p>Najm</p>
<p>Ph.D student , <br>
</p>
<p>CSSP. University of Punjab Lahore<br>
</p>
</div>
</div></blockquote><blockquote type="cite"><div><span>_______________________________________________</span><br><span>Pw_forum mailing list</span><br><span><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a></span><br><span><a href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></span></div></blockquote></body></html>