<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear all,</span></div><div><span> I am running scf calculation and relax with the input file below: </span></div><br>&control<br> calculation = 'relax',<br> prefix='MgSe'<br> pseudo_dir='/home/adetunji/espresso-4.3/pslibrary.0.2.5/pz/PSEUDOPOTENTIALS',<br> outdir='./',<br>/<br>&system<br> ibrav=0,<br> nat=8, <br> celldm(1)= 11.32, <br> ntyp=2, <br> ecutwfc = 50.0,<br>/<br>&electrons<br> mixing_beta = 0.9<br> conv_thr = 1.0d-9<br>/<br>&ions<br>ion_dynamics ='bfgs'<br>/<br>ATOMIC_SPECIES<br>Mg 24.305 Mg.pz-n-kjpaw.UPF<br>Se 78.963 Se.pz-n-kjpaw.UPF<br>CELL_PARAMETERS <br> 0.000 0.49 0.49<br> 0.49 0.000 0.49 <br> 0.49 0.49 0.000<br><br>ATOMIC_POSITIONS<br>Mg 0.00000000
0.00000000 0.00000000<br>Mg 0.00000000 0.50000000 0.50000000<br>Mg 0.50000000 0.00000000 0.50000000<br>Mg 0.50000000 0.50000000 0.00000000<br>Se 0.25000000 0.25000000 0.25000000<br>Se 0.75000000 0.75000000 0.25000000<br>Se 0.75000000 0.25000000 0.75000000<br>Se 0.25000000 0.75000000 0.75000000<br><br>K_POINTS (automatic)<br>6 6 6 1 1 1<br><br>In both cases, it crashes and produces this error:<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from cdiaghg : error # 42<br> diagonalization (ZHEGV*) failed<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>Can anybody in the house tell me what i have done
wrong.<br> <br><br><div>Adetunji Bamidele Ibrahim(PhD Student)<br>Department of physics,University of Agriculture,<br>Abeokuta, Ogun State,Nigeria.</div></div></body></html>