<div dir="ltr"><div><div><div><div><div><div>Respected Sir, <br><br></div>Thank you for your reply. Here I am mentioning the input file which I have used for the calculation. <br>&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 = 14,<br> ntyp = 3,<br> ecutwfc = 50 ,<br> ecutrho = 400 ,<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 = 500,<br> scf_must_converge = .true. ,<br> conv_thr = 1.0D-6 ,<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> /<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> Cu 0.000000000 0.500000000 0.000000000 <br> Cu 0.000000000 0.000000000 0.500000000 <br> Cu 0.500000000 0.000000000 0.000000000 <br> Fe 0.625000000 0.625000000 0.625000000 <br> Fe 0.375000000 0.375000000 0.375000000 <br> O 0.387000000 0.387000000 0.387000000 <br> O 0.613000000 0.661000000 0.613000000 <br> O 0.613000000 0.613000000 0.661000000 <br> O 0.661000000 0.613000000 0.613000000 <br> O 0.387000000 0.387000000 0.339000000 <br> O 0.339000000 0.387000000 0.387000000 <br> O 0.387000000 0.339000000 0.387000000 <br> O 0.613000000 0.613000000 0.613000000 <br>K_POINTS automatic <br> 8 8 8 0 0 0 <br><br></div>I have used CIF file no. 5910028 to get atomic position and other details using virtual NanoLab. <br></div>If possible can you also help and guide me to clear some doubt? <br><br></div>With Regards <br></div>Madhurya <br></div><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Sep 9, 2017 at 11:30 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Please provide an input that can be run<br><br></div>Paolo<br><br><div><div><div><div class="gmail_extra"><div class="gmail_quote"><div><div class="h5">On Fri, Sep 8, 2017 at 2:20 PM, Madhurya Chandel <span dir="ltr"><<a href="mailto:madhurya.svnit@gmail.com" target="_blank">madhurya.svnit@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr">Hello users/admin<br><br>I have run the input file on quantum espresso and received an error.<br> <br>[f2013877@kosambi Madhurya]$ pw.x < <a href="http://copperferrite.pw.in" target="_blank">copperferrite.pw.in</a> > copperferrite.pw.out<br>forrtl: severe (24): end-of-file during read, unit 27, file /home/f2013877/QE/Madhurya/pws<wbr>cf.update<br>Image PC Routine Line Source<br>pw.x 0000000000B8E509 Unknown Unknown Unknown<br>pw.x 0000000000BC68CD Unknown Unknown Unknown<br>pw.x 0000000000BC492E Unknown Unknown Unknown<br>pw.x 000000000044061C extrapolation_mp_ 63 update_pot.f90<br>pw.x 000000000040679A run_pwscf_ 146 run_pwscf.f90<br>pw.x 00000000004064A5 MAIN__ 30 pwscf.f90<br>pw.x 000000000040641E Unknown Unknown Unknown<br>libc.so.6 00007FF3CA052B15 Unknown Unknown Unknown<br>pw.x 0000000000406329 Unknown Unknown Unknown<br> <br clear="all">In pwscf.update file these are the values 3<br> 2.799167041296980E-004 -2.799167041296973E-004 -2.799167041296973E-004<br> -0.595671807015039 0.595671807015038 0.595671807015039 <br> -0.368452359764550 0.368452359764549 0.368452359764550 <br> 2.868608420230203E-004 -2.868608420230199E-004 -2.868608420230198E-004<br> -0.603721350014643 0.603721350014643 0.603721350014643 <br> -0.373588284611745 0.373588284611745 0.373588284611745 <br> 3.284196913208758E-004 -3.284196913208754E-004 -3.284196913208754E-004<br> -0.609073472633550 0.609073472633550 0.609073472633550 <br> -0.377057019143614 0.377057019143614 0.377057019143614 <br><br>I checked oN FAQ but not able to solve the error.<br><br>My query is that I am getting pwscf.update file with directory location along with the dialog <b>forrtl: severe (24): end-of-file during read, unit 27, file /home/f2013877/QE/Madhurya/pws<wbr>cf.update<br></b>In the output file it's showing that molecule has achieved the convergence but at the end, it's not showing JOB DONE dialog. As per my knowledge, once the run complete, it must show JOB DONE dialog.<br><b><br><br clear="all"></b>Please help me to solve the error.<br><div>Thanking you<br></div><div><br></div>With regards<span class="m_-3819046097681873857HOEnZb"><font color="#888888"><br>-- <br><div class="m_-3819046097681873857m_1799737334646008940gmail_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"><a href="tel:+91%2075075%2046773" value="+917507546773" target="_blank">+91-7507546773</a></font></b></p></div></div></div></div></div></div></div></div></div></div>
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