<div dir="ltr"><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Dear Sir/Madam,<br></div><div dir="ltr"><div>I have relaxed a rectangular structure using quantum espreeso. But when I am increasing the convergence criteria then the calculation is terminated showing the error "Error in routine checkallsym (3):". Kindly help me to solve the problem. The input file is given below:</div><div><br></div><div><span style="text-align:justify">Thanking you.</span>  <br></div><div><br></div><div>&CONTROL<br>    calculation='vc-relax',<br>    restart_mode='from_scratch',<br>    prefix='F'<br>    outdir = './tmp/'<br>    pseudo_dir =  './'<br>    etot_conv_thr = 1.0D-4,<br>    forc_conv_thr = 1.0D-4,<br>    nstep = 1000,<br>    tprnfor = .true.<br>    disk_io = 'none',<br>/<br>&SYSTEM<br>    ibrav = 0, <br>    celldm(1) =1, <br>    nat=  8,<br>    ntyp= 1,<br>    ecutwfc = 100.0D0, <br>    ecutrho = 400.0D0,<br>    smearing='marzari-vanderbilt'<br>    occupations='smearing'<br>    degauss=0.02<br>/<br>&ELECTRONS<br>    electron_maxstep = 600,<br>    mixing_beta = 0.5D0,<br>    diagonalization = 'cg',<br>    diago_cg_maxiter = 500,<br>    conv_thr =  1.0d-4<br>/<br>&IONS<br>    ion_dynamics="bfgs",<br>/<br>&CELL<br>press=0.0<br>       cell_dynamics = 'bfgs',<br>    cell_dofree = '2Dxy' <br>       cell_factor = 2.0D0,<br>/<br>CELL_PARAMETERS alat<br>   9.172726811  -0.000002833   0.000000000<br>  -0.000002777   9.172727963   0.000000000<br>   0.000000000   0.000000000  23.345892000<br>ATOMIC_SPECIES<br>   C 12.0107000 C.pbe-mt_fhi.UPF<br>ATOMIC_POSITIONS crystal<br>C        0.349642740   0.849539780   0.500000000<br>C        0.650458315   0.849641907   0.500000000<br>C        0.849644177   0.650459862   0.500000000<br>C        0.849537961   0.349644227   0.500000000<br>C        0.650359407   0.150458961   0.500000000<br>C        0.349543129   0.150357029   0.500000000<br>C        0.150354133   0.349540021   0.500000000<br>C        0.150460137   0.650357212   0.500000000<br>K_POINTS automatic<br>  10 10 1 0 0 0<br></div><div><div><div dir="ltr" class="m_2486068907529768941m_7781210835481559861gmail-m_-339122758608070607gmail_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"><font face="courier new, monospace"> </font></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><div><div dir="ltr" class="m_2486068907529768941m_7781210835481559861gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><p style="margin:0in 0in 0.0001pt;text-align:justify;background-image:initial;background-position:initial;background-repeat:initial"><span style="font-size:11pt">With Regards,</span><span style="font-size:11pt;font-family:Arial,sans-serif"></span></p><p style="margin:0in 0in 0.0001pt;text-align:justify;background-image:initial;background-position:initial;background-repeat:initial"><span style="font-size:11pt">Jyotirmoy Deb</span><span style="font-size:11pt;font-family:Arial,sans-serif"></span></p><p style="margin:0in 0in 0.0001pt;text-align:justify;background-image:initial;background-position:initial;background-repeat:initial"><span style="font-size:11pt">DST-INSPIRE Senior Research Fellow </span><span style="font-size:11pt;font-family:Arial,sans-serif"></span></p><p style="margin:0in 0in 0.0001pt;text-align:justify;background-image:initial;background-position:initial;background-repeat:initial"><span style="font-size:11pt">Department of
Physics</span><span style="font-size:11pt;font-family:Arial,sans-serif"></span></p><p style="margin:0in 0in 0.0001pt;text-align:justify;background-image:initial;background-position:initial;background-repeat:initial"><span style="font-size:11pt">Assam
University, Silchar</span><span style="font-size:11pt;font-family:Arial,sans-serif"></span></p><p style="margin:0in 0in 0.0001pt;text-align:justify;background-image:initial;background-position:initial;background-repeat:initial"><span style="font-size:11pt">Assam,
India-788011</span></p><p style="margin:0in 0in 0.0001pt;text-align:justify;background-image:initial;background-position:initial;background-repeat:initial"><span style="font-size:11pt">Ph. No:
+919435589869</span></p><p style="margin:0in 0in 0.0001pt;text-align:justify;background-image:initial;background-position:initial;background-repeat:initial"><span style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:16px;text-align:start">Email: <a href="mailto:deb.jyotirmoy11@gmail.com" target="_blank">deb.jyotirmoy11@gmail.com</a> </span></p><p style="margin:0in 0in 0.0001pt;text-align:justify;background-image:initial;background-position:initial;background-repeat:initial"><span style="color:rgb(0,0,0);font-family:arial,helvetica,sans-serif;font-size:16px;text-align:start">           <a href="mailto:jyotirmoy.deb@aus.ac.in" target="_blank">jyotirmoy.deb@aus.ac.in</a></span></p></div></div></div></div></div></div></div></div></div></div></div>
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