<div dir="ltr"><div>Dear Members,<br><br></div><div>Kindly have a look at the input
file and suggest why its so hard to converge this relatively moderate
system. I tried to fix in different ways but failed. I tried the same
structure in VASP and had no problem. I want to calculate RAMMAN spectra
and that can only be calculated with LDA functional in Quantum
espresso. I am using QE 5.1.<br></div><div><br></div><br> &control<br> calculation='relax'<br> restart_mode='from_scratch'<br> pseudo_dir = '/share/QE_pseudo'<br> outdir='./'<br> prefix='Graphane'<br> forc_conv_thr=1.0D-4<br> nstep=10000<br>/<br> &system<br> ibrav= 0<br> nat= 32, ntyp= 3<br> nspin =2<br> starting_magnetization(2) = 0.7<br> ecutwfc =60.0<br> occupations='smearing'<br> degauss=0.002<br> smearing='mv',<br>/<br> &electrons<br> conv_thr=1.0D-9<br> mixing_mode='plain'<br> mixing_beta=0.1D0<br> /<br>&ions<br> ion_dynamics = 'bfgs'<br> /<br>! &cell<br>! cell_dynamics = 'damp-w'<br>! cell_factor = 10.1D0<br>/<br>CELL_PARAMETERS {angstrom}<br> 4.9363447999999996 0.0000000000000000 0.0000000000000000<br> 2.4681723999999998 4.2750000000000004 0.0000000000000000<br> 0.0000000000000000 0.0000000000000000 25.0000000000000000<br>ATOMIC_SPECIES<br>C 12.0111 C.pw-mt_fhi.UPF<br>Ni 58.6934 Ni.pw-mt_fhi.UPF<br>F 18.9984 F.pw-mt_fhi.UPF<br>ATOMIC_POSITIONS {angstrom}<br>C 3.116840000 3.174350000 1.386070000<br>C 5.584900000 3.174230000 1.386000000<br>C 1.882610000 1.036880000 1.385940000<br>C 4.350760000 1.036680000 1.385960000<br>C 1.882750000 2.461910000 1.888240000<br>C <a href="tel:0.648640000" value="+92648640000" target="_blank">0.648640000</a> 0.324320000 1.888230000<br>C 4.350960000 2.461770000 1.888140000<br>C 3.116790000 0.324280000 1.888150000<br>C 1.882980000 2.461940000 3.476540000<br>C <a href="tel:0.648890000" value="+92648890000" target="_blank">0.648890000</a> 0.324350000 3.476400000<br>C 4.351250000 2.461930000 3.476230000<br>C 3.117130000 0.324400000 3.476380000<br>C 6.819130000 3.887150000 3.951040000<br>C 4.351050000 3.887040000 3.950790000<br>C 3.116960000 1.749700000 3.950740000<br>C 5.585010000 1.749700000 3.950910000<br>Ni 6.828000000 3.886970000 5.917170000<br>Ni 3.131720000 0.323340000 7.993850000<br>Ni 4.367640000 1.035220000 10.009150000<br>Ni 4.359850000 3.886850000 5.916790000<br>Ni <a href="tel:0.663590000" value="+92663590000" target="_blank">0.663590000</a> 0.323340000 7.993930000<br>Ni 1.899450000 1.035270000 10.009360000<br>Ni 5.593900000 1.749490000 5.916940000<br>Ni 4.365770000 2.460850000 7.993890000<br>Ni 5.601750000 3.172800000 10.009260000<br>Ni 3.125750000 1.749380000 5.916700000<br>Ni 1.897660000 2.460880000 7.993900000<br>Ni 3.133520000 3.172820000 10.009440000<br>F 5.584240000 3.175000000 0.000730000<br>F 4.350170000 1.037440000 0.000850000<br>F 1.882110000 1.037660000 0.000890000<br>F 3.116200000 3.175230000 0.000920000<br>K_POINTS {automatic}<br> 5 5 1 0 0 0<span><font color="#888888"><br></font></span><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div><p style="margin:0in 0in 0.0001pt;text-align:justify"><span style="font-family:arial,helvetica,sans-serif"><span lang="EN-GB">Best Wishes<br></span></span></p><p style="margin:0in 0in 0.0001pt;text-align:justify"><span style="font-family:times new roman,serif"><span lang="EN-GB"><span style="font-family:arial,helvetica,sans-serif">Masood Yousaf</span><br></span></span></p>
<p style="margin:0in 0in 0.0001pt;text-align:justify"><span style="font-family:times new roman,serif"><span lang="EN-GB"></span></span></p>
<p style="margin:0in 0in 0.0001pt;text-align:justify"><span style="font-family:times new roman,serif"><span lang="EN-GB">Ulsan National Institute of Science and Technology, Korea</span></span></p><p style="margin:0in 0in 0.0001pt;text-align:justify"><span style="font-family:times new roman,serif"><br></span></p></div></div></div></div></div></div>
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