<div dir="ltr"><div class="gmail_default" style=""><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">dear QE experts below my input file is attached which is not converging....please suggest me how to converge this file.thanks in advance</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"><br></font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"><br></font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> &CONTROL</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">         calculation = 'vc-relax' ,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">            outdir = '/home/</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">         pseudo_dir = '/home/</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">           prefix = 'crmno112',</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">        etot_conv_thr = 1.0D-5,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">        forc_conv_thr = 1.0D-4,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">           tprnfor=.TRUE.</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> /</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> &SYSTEM</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">         ibrav  = 0,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">          nat  = 112,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">          ntyp  = 3,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">        ecutwfc  =30.0 ,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"><span class="" style="white-space:pre"> </span>  ecutrho =120,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">       occupations='smearing',</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">         smearing='gauss',</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">         degauss=0.02,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">nspin = 2,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> starting_magnetization(1)= 0.5,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">starting_magnetization(2)= 0.5,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> /</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> &ELECTRONS     </font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">electron_maxstep = 500      </font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">         mixing_mode  = 'plain' ,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">         mixing_beta  = 0.4,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">       diagonalization  = 'cg' ,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">           conv_thr = 1.0e-6,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">          </font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">/</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">&IONS</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> ion_dynamics = 'bfgs' ,</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> /</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">&CELL</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">cell_dynamics = 'bfgs',</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">cell_dofree = 'all'</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">/</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">ATOMIC_SPECIES</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">  Cr  51.9961   Cr.pbe-mt_fhi.UPF </font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">  Mn  54.938049  Mn.pbe-mt_fhi.UPF</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">  O   15.9997<span style="white-space:pre"> </span>O.pbe-mt_fhi.UPF</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">CELL_PARAMETERS angstrom</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> 16.87400  0.00000  0.00000</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> -0.00000  8.43700  0.00000</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace"> -0.00000  -0.00000  8.43700</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">ATOMIC_POSITIONS angstrom </font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">Mn  0.00000  0.00000  0.00000</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">Mn  -0.00000  4.21850  4.21850</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">Mn  4.21850  -0.00000  4.21850</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">Mn  4.21850  4.21850  0.00000</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">Mn  6.32775  2.10925  6.32775</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">Mn  2.10925  2.10925  2.10925</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">Mn  2.10925  6.32775  6.32775</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">Mn  6.32775  6.32775  2.10925</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">Cr  5.27312  5.27312  5.27313</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">Cr  5.27313  1.05462  1.05463</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">Cr  1.05462  5.27313  1.05463</font></div><div class="gmail_default" style=""><font color="#38761d" face="monospace, monospace">Cr  1.05462  1.05462  5.27313</font></div></div><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div style="text-align:left"><em><font color="#999999" style="background-color:rgb(243,243,243)">Best regards,</font></em></div><div style="text-align:left"><em><font color="#999999" style="background-color:rgb(243,243,243)">Rajkamal.A.</font></em></div><div style="text-align:left"><em><font color="#999999" style="background-color:rgb(243,243,243)">Research Scholar,(SRM UNIV).</font></em></div></div></div></div></div>
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