<div dir="ltr"><div>Try to start the run with orthogonalization='Gram-Schmidt'<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Nov 4, 2016 at 7:27 AM, 周凯旋 <span dir="ltr"><<a href="mailto:13051613520@163.com" target="_blank">13051613520@163.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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><pre style="font-family:courier,'courier new',monospace;line-height:19.6px;margin-top:0px;margin-bottom:0px;font-variant-ligatures:normal">Here i am attaching my cp.x input file for your kind reference.</pre><div><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"> </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><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><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"> </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"> </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><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"> </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><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><font face="courier, courier new, monospace"><span style="line-height:19.6px"> ion_temperature='not_<wbr>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><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 style="line-height:1.7" face="courier, courier new, monospace"><span style="line-height:19.6px"> </span></font><span style="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><font face="courier, courier new, monospace"><span style="line-height:19.6px">Pb 4.2403 4.7040 6.2142 </span></font></div><div><font face="courier, courier new, monospace"><span style="line-height:19.6px">Pb 13.0233 4.7040 6.2142 </span></font></div><div><font face="courier, courier new, monospace"><span style="line-height:19.6px">Pb 4.2403 13.4870 6.2142 </span></font></div><div><font face="courier, courier new, monospace"><span style="line-height:19.6px">******************</span></font></div><div><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><font face="courier, courier new, monospace"><span style="line-height:19.6px">H 10.4661 0.8538 27.9733 </span></font></div><div><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><br>______________________________<wbr>_________________<br>
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