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<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>
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<p>Whereas my input file is below</p>
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<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>
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<p>i also have tried to search in previous messages of MAILINGLIST but not found . Please guide me
<br>
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<p><br>
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<p>Najm</p>
<p>Ph.D student , <br>
</p>
<p>CSSP. University of Punjab Lahore<br>
</p>
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