<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:times new roman,serif;font-size:small">Dear Users:<br><br></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:small">I am new in QE. I want to know for which lattice parameter Manganese will have minimum potential energy. For this the following input file is used. But every time same error message is showing " convergence is NOT achieved after 100 iterations: stopping. ". Can anyone help me out ?<br><br><br></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:small"><span style="font-family:monospace,monospace">!!!!!!!!!!!!!!!!!!!!!!!!!!!       INPUT   !!!!!!!!!!!!!!!!!!!!!</span><br><br><span style="font-family:monospace,monospace"> &control<br>   calculation='vc-relax'<br>   prefix='Mn_bcc_8'<br>   restart_mode='from_scratch'<br>   wf_collect = .false.<br>   pseudo_dir = '/home/mash/Desktop/qe/qe-6.3/pseudo'<br>   outdir= 'Mn_bcc_8/temp'<br>   tprnfor = .true.<br>   tstress = .true.<br>   etot_conv_thr = 1.0E-5 ,<br>   forc_conv_thr = 1.0D-4 ,<br> /<br> &system   <br>   ibrav= 3<br>   A = 8.9125<br>   nat= 1 <br>   ntyp= 1<br>   ecutwfc = 37.0<br>   ecutrho = 250.0<br>   nbnd = 9<br>   occupations='smearing' <br>   smearing='methfessel-paxton'<br>   degauss=0.005<br> /<br> &electrons<br>  conv_thr=1d-7<br> /<br> &ions<br> ion_dynamics = 'bfgs'<br> /<br> &CELL<br> cell_dynamics = 'bfgs'<br> cell_dofree = 'all'<br> /<br>ATOMIC_SPECIES<br> Mn 54.938044 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF<br>ATOMIC_POSITIONS {angstrom}<br> Mn 0.0 0.0 0.0<br>K_POINTS automatic<br>  8 8 8 0 0 0</span><br><br></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:small">Thank you<br><br></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:small">Mash<br clear="all"></div><div><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:times new roman,serif;font-size:small"><font face="times new roman, serif"><span style="color:rgb(0,0,0);font-size:small"><span style="font-family:times new roman,serif;font-size:small" class="gmail_default"></span>Mississippi State University</span></font></div><br><div><span style="color:rgb(0,0,0);font-family:HelveticaNeue-Light,"Helvetica Neue Light","Helvetica Neue",Helvetica,Arial,"Lucida Grande",sans-serif;font-size:16px">________________<br></span><font size="2"><span style="font-family:garamond,serif"><br style="color:rgb(0,0,0)"></span></font><div><font face="times new roman, serif"><font size="2"><font color="#000000"><b><div style="display:inline"></div></b></font></font></font><font size="2"><span style="font-family:garamond,serif"><div style="font-family:"times new roman",serif;font-size:small;display:inline"><br></div></span></font><font face="times new roman, serif"><span style="color:rgb(0,0,0);font-size:small"> </span></font><font face="times new roman, serif"><span style="color:rgb(0,0,0);font-size:small"></span><b style="color:rgb(0,0,0);font-size:small"></b></font></div><div><font face="times new roman, serif" size="2"><span style="color:rgb(0,0,255)"></span></font></div><br><br><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>