<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><pre><div style="font-family: courier, 'courier new', monospace; margin-top: 0px; margin-bottom: 0px; line-height: 19.6px;">Dear all!
</div><pre style="margin-top: 0px; margin-bottom: 0px;"><div style="font-family: courier, 'courier new', monospace; line-height: 19.6px;"> I am trying to run the cp.x for my system. But always get a</div><div style="font-family: courier, 'courier new', monospace; line-height: 19.6px;"><span style="line-height: 19.6px;">error messages:</span></div><div style="font-family: courier, 'courier new', monospace; line-height: 19.6px;"> **Error in routine ortho(1): <u>ortho went bananas</u>.**</div><div style="font-family: courier, 'courier new', monospace; line-height: 19.6px;"> I have looked at the manal. It show that if it doesn't converge</div><div style="font-family: courier, 'courier new', monospace; line-height: 19.6px;">reduce the timestep, or use options ortho_max and ortho_eps. But </div><div style="font-family: courier, 'courier new', monospace; line-height: 19.6px;">no matter how i adjust parameter, it doesn't work.</div><div style="orphans: 2; widows: 2;"><pre style="font-family: courier, 'courier new', monospace; line-height: 19.6px; margin-top: 0px; margin-bottom: 0px; font-variant-ligatures: normal; orphans: 2; widows: 2;">Here i am attaching my cp.x input file for your kind reference.</pre><div style="orphans: 2; widows: 2;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px;">&CONTROL </span></font></div><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"> calculation = 'cp'</span></font><span style="line-height: 19.6px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;"> </span><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"><br></span></font><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"> dt = 2.0
iprint = 10
isave = 100
</span></font><div style="orphans: 2; widows: 2;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"> ndw = 53</span></font><span style="line-height: 19.6px; font-family: courier, 'courier new', monospace;"> </span></div><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"> ndr = 52
</span></font><div style="orphans: 2; widows: 2;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"> outdir = './out/'</span></font><span style="line-height: 19.6px; font-family: courier, 'courier new', monospace;"> </span></div><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"> nstep = 10000 </span></font><span style="line-height: 19.6px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;"> </span><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"><br></span></font><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"> prefix = 'ABX3wfopt'
restart_mode = 'restart'
verbosity = 'high'
wf_collect = .false.</span></font><span style="line-height: 19.6px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;"> </span><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"><br></span></font><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"> ekin_conv_thr=1.e-5,
etot_conv_thr=1.e-7,
forc_conv_thr=1.e-5,
pseudo_dir='./'
/
&SYSTEM
</span></font><div style="orphans: 2; widows: 2;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"> celldm(3)=1.4459 </span></font></div><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"> ecutrho = 120.0
ecutwfc = 30.0
ibrav = 7
celldm(1)=33.1948
nat = 96</span></font><span style="line-height: 19.6px; font-family: courier, 'courier new', monospace; orphans: 2; widows: 2;"> </span><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"><br></span></font><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"> ntyp = 5
nr1b = 24
nr2b = 24
nr3b = 24
/
</span></font><div style="orphans: 2; widows: 2;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"> emass_cutoff = 3.0 </span></font></div><font face="courier, courier new, monospace"><span style="line-height: 19.6px;">&ELECTRONS
electron_damping = 0.1
electron_dynamics = 'damp'
emass = 400
electron_temperature = 'not_controlled'
/
</span></font><div style="orphans: 2; widows: 2;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"> ion_temperature='not_controlled'</span></font><span style="line-height: 19.6px; font-family: courier, 'courier new', monospace;"> </span></div><font face="courier, courier new, monospace"><span style="line-height: 19.6px;">&IONS
ion_dynamics = 'damp'
ion_damping=0.02
/
</span></font><div style="orphans: 2; widows: 2;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"> H 1.0 H.pbe-rrkjus_psl.0.1.UPF </span></font><span style="line-height: 19.6px; font-family: courier, 'courier new', monospace;"> </span></div><font face="courier, courier new, monospace"><span style="line-height: 19.6px;">ATOMIC_SPECIES
Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF
I 126.9 I.pbe-n-rrkjus_psl.0.2.UPF
C 12.0 C.pbe-n-rrkjus_psl.0.1.UPF
N 14.0 N.pbe-n-rrkjus_psl.0.1.UPF </span></font><font face="courier, courier new, monospace" style="orphans: 2; widows: 2; line-height: 1.7;"><span style="line-height: 19.6px;"> </span></font><span style="orphans: 2; widows: 2; line-height: 19.6px; font-family: courier, 'courier new', monospace;"> </span><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"><br></span></font><font face="courier, courier new, monospace"><span style="line-height: 19.6px;">ATOMIC_POSITIONS angstrom
</span></font><div style="orphans: 2; widows: 2;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px;">Pb 4.2403 4.7040 6.2142 </span></font></div><div style="orphans: 2; widows: 2;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px;">Pb 13.0233 4.7040 6.2142 </span></font></div><div style="orphans: 2; widows: 2;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px;">Pb 4.2403 13.4870 6.2142 </span></font></div><div style="orphans: 2; widows: 2;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px;">******************</span></font></div><div style="orphans: 2; widows: 2;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px;">H 1.6831 0.8538 27.9733</span></font><span style="line-height: 19.6px; font-family: courier, 'courier new', monospace;"> </span><span style="line-height: 19.6px; font-family: courier, 'courier new', monospace;"> </span></div><font face="courier, courier new, monospace"><span style="line-height: 19.6px;">H 10.6759 -1.1096 25.9846
</span></font><div style="orphans: 2; widows: 2;"><font face="courier, courier new, monospace"><span style="line-height: 19.6px;">H 10.4661 0.8538 27.9733 </span></font></div><div style="orphans: 2; widows: 2;"><span style="font-family: courier, 'courier new', monospace; line-height: 1.7;">Best regards,</span><font face="courier, courier new, monospace"><span style="line-height: 19.6px;"> </span></font><span style="line-height: 1.7;"> </span></div></div></pre></pre></div><div><span style="font-family: 'Times New Roman'; font-size: 12pt;">School of Renewable Energy, North China Electric Power University, </span></div><div><span style="font-family: 'Times New Roman'; font-size: 12pt;">Beijing, 102206, China</span></div><br><span title="neteasefooter"><p><br> </p></span></div><br><br><span title="neteasefooter"><p><br> </p></span></div><br><br><span title="neteasefooter"><p><br/> </p></span>