<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div>Are you close to solution ? </div><div id="AppleMailSignature">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><br>On 14 Sep 2017, at 19:52, Madhurya Chandel <<a href="mailto:madhurya.svnit@gmail.com">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/pslibrary.1.0.0/pbe/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="gmail_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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