<div dir="ltr"><div><div><div><div><div><div>Dear Sir, <br><br></div>Thank you so much for your reply. <br></div>As per the output file the molecule is converged and other details are also there but how can I check whether that statement is correct or not in my case?<br><br><br></div></div>With regards <br></div>Madhurya <br></div>BITS Pilani Goa campsu <br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Sep 14, 2017 at 11:38 PM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto"><div>Are you close to solution ? </div><div id="m_8080971697837793918AppleMailSignature">Does that comment seams to apply to your case ? You are the only one that can tell this.<br><br>stefano <div>(sent from my phone)</div></div><div><div class="h5"><div><br>On 14 Sep 2017, at 19:52, Madhurya Chandel <<a href="mailto:madhurya.svnit@gmail.com" target="_blank">madhurya.svnit@gmail.com</a>> wrote:<br><br></div><blockquote type="cite"><div><div dir="ltr"><div>Respected user/admin, <br><br></div>After running one input file for 8 days I have received on error<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><b><span style="font-family:"Courier New"">Error in routine bfgs (1):</span></b></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><b><span style="font-family:"Courier New""><span> </span>dE0s is positive which should never happen.</span></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><b><span style="font-family:"Courier New"">Regarding this, on Forum someone has answered that <br></span></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><br><b><span style="font-family:"Courier New"">"This kind of errors invariably happens when you are very close to the minimum and you have some numerical noise on forces. It is useless in my opinion to insist: your system is sufficiently relaxed".</span></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><b><span style="font-family:"Courier New"">Is there any solution or have to continue with the above mention statement only?</span></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><b><span style="font-family:"Courier New"">I have tried twice with same input file but getting same error. <br></span></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><b><span style="font-family:"Courier New"">The input file is <br></span></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><b><span style="font-family:"Courier New""></span><span style="font-family:"Courier New"">&CONTROL<br> title = CuF ,<br> calculation = 'vc-relax' ,<br> restart_mode = 'from_scratch' ,<br> wf_collect = .false. ,<br> outdir = '/home/f2013877/QE/Madhurya/' ,<br> wfcdir = '/home/f2013877/QE/Madhurya/' ,<br> pseudo_dir = '/home/f2013877/QE/pseudo/<wbr>pslibrary.1.0.0/pbe/<wbr>PSEUDOPOTENTIALS/' ,<br> prefix = 'pwscf' ,<br> verbosity = 'low' ,<br> nstep = 500 ,<br> /<br> &SYSTEM<br> ibrav = 2,<br> celldm(1) = 15.8170076626d0,<br> nat = 3,<br> ntyp = 3,<br> ecutwfc = 50 ,<br> ecutrho = 500 ,<br> nbnd = 100,<br> input_dft = pbe ,<br> occupations = 'smearing' ,<br> degauss = 0.005d0 ,<br> smearing = 'methfessel-paxton' ,<br> nspin = 2 ,<br> starting_magnetization(1) = 0.1,<br> starting_magnetization(2) = 0.5,<br> vdw_corr = 'grimme-d2' ,<br> /<br> &ELECTRONS<br> electron_maxstep = 800,<br> scf_must_converge = .false. ,<br> conv_thr = 1d-06 ,<br> mixing_mode = 'local-TF' ,<br> mixing_beta = 0.07d0 ,<br> diagonalization = 'cg' ,<br> /<br> &IONS<br> ion_dynamics = 'bfgs' ,<br> /<br> &CELL<br> cell_dynamics = 'bfgs' ,<br> cell_factor = 1.2D0 ,<br> /<br>ATOMIC_SPECIES<br> Cu 63.54600 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF <br> Fe 55.84500 Fe.pbe-n-rrkjus_psl.1.0.0.UPF <br> O 15.99940 O.pbe-nl-rrkjus_psl.1.0.0.UPF <br>ATOMIC_POSITIONS crystal <br> Cu 0.000000000 0.000000000 0.000000000 <br> Fe 0.625000000 0.625000000 0.625000000 <br> O 0.387000000 0.387000000 0.387000000 <br>K_POINTS automatic <br> 8 8 8 0 0 0 <br><br></span></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><b><span style="font-family:"Courier New"">waiting for the reply. <br></span></b></p><p class="MsoNormal" style="margin-bottom:0.0001pt;line-height:normal"><b><span style="font-family:"Courier New"">Thanking you</span></b><br></p><div><div><br></div><div>With regards <br></div><div><div class="m_8080971697837793918gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><p style="margin:0px 0px 0.0001pt"><span style="font-size:10pt"><b><font face="arial, helvetica, sans-serif">Madhurya Chandel</font></b></span></p><font face="arial, helvetica, sans-serif"><b>Research Scholar <br></b></font></div><div><font face="arial, helvetica, sans-serif"><b>Department of Chemistry <br></b></font></div><div><font face="arial, helvetica, sans-serif"><b>BITS PILANI, GOA campus<br></b></font></div><div dir="ltr"><p style="margin:0px 0px 0.0001pt"><b><font face="arial, helvetica, sans-serif">+91-7507546773</font></b></p></div></div></div></div></div></div></div></div></div></div>
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