<div dir="ltr"><div>Respected Sir, <br><br></div>Thank you for your kind reply. <br><div><div><div class="gmail_extra"><br><div class="gmail_quote"><br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<br>
I did it with xcrysden and something is *badly* wrong, with<br>
Cu-O and Fe-O distances shorther than 1.2 A!!!<br>
<br></blockquote><div> How it will affect the convergnce ?<br><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><span><br></span></blockquote><br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<br>
> vdw_corr = 'grimme-d2'<br>
<br>
not suitable for bulk metals or metal oxides<br></blockquote><div><br></div><div>But as if i know to do single point HSC calculation we have to choose vdw_corr = 'grimme-d2'. I saw in some literarure . Please correct me If I am wrong. <br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<br>
HTH<br>
Giuseppe<br>
<div><div class="gmail-m_8695413574503504850h5"><br>
Quoting Madhurya Chandel <<a href="mailto:madhurya.svnit@gmail.com" target="_blank">madhurya.svnit@gmail.com</a>>:<br>
<br>
> Dear QE users<br>
><br>
> I am doing relax calculation for copper ferrite. In the ouput file from<br>
> starting its giving convergence has been achieved in 176 iterations. but at<br>
> the end, it shows<br>
> End of self-consistent calculation convergence NOT achieved after 500<br>
> iterations: stopping. I didn't get any final enthalpy and coordinates but<br>
> at the end, it is showing that Job is done.<br>
> What does that mean ? Whether the relax calculation is completed or not?<br>
> What can be the issue that at the end it has not converged?<br>
> I am attaching the input please have a look.<br>
><br>
> &CONTROL<br>
> calculation = 'relax' ,<br>
> restart_mode = 'from_scratch' ,<br>
> wf_collect = .true. ,<br>
> outdir = '/home/madhuriya/Pure-CuF/' ,<br>
> wfcdir = '/home/madhuriya/Pure-CuF/' ,<br>
> pseudo_dir =<br>
> '/opt/apps/quantum_espresso/qe<wbr>-6.1/pseudo/pslibrary.1.0.0/pb<wbr>e/PSEUDOPOTENTIALS/'<br>
> ,<br>
> prefix = 'pwscf' ,<br>
> verbosity = 'low' ,<br>
> nstep = 500 ,<br>
> /<br>
> &SYSTEM<br>
> ibrav = 2,<br>
> celldm(1) = 15.8169242979704d0,<br>
> nat = 56,<br>
> ntyp = 3,<br>
> ecutwfc = 30 ,<br>
> ecutrho = 120 ,<br>
> nbnd = 600,<br>
> input_dft = 'pbe' ,<br>
> occupations = 'smearing' ,<br>
> degauss = 0.005d0 ,<br>
> smearing = 'methfessel-paxton' ,<br>
> nspin = 2 ,<br>
> starting_magnetization(1) = 2.00000e-01,<br>
> starting_magnetization(2) = 2.00000e-01,<br>
> starting_magnetization(3) = 0.00000e+01,<br>
> vdw_corr = 'grimme-d2' ,<br>
> /<br>
> &ELECTRONS<br>
> electron_maxstep = 500,<br>
> conv_thr = 1d-06 ,<br>
> adaptive_thr = .false. ,<br>
> mixing_mode = 'local-TF' ,<br>
> mixing_beta = 0.07d0 ,<br>
> /<br>
> &IONS<br>
> ion_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-spn-rrkjus_psl.1.0.0.UP<wbr>F<br>
> O 15.99940 O.pbe-nl-rrkjus_psl.1.0.0.UPF<br>
> ATOMIC_POSITIONS crystal<br>
> Fe 0.682447000 0.182447000 0.182447000<br>
> Fe 0.932447000 0.432447000 0.182447000<br>
> Fe 0.432447000 0.182447000 0.932447000<br>
> Fe 0.182447000 0.432447000 0.932447000<br>
> Fe 0.682447000 0.682447000 0.682447000<br>
> Fe 0.932447000 0.932447000 0.682447000<br>
> Fe 0.432447000 0.682447000 0.432447000<br>
> Fe 0.182447000 0.932447000 0.432447000<br>
> Fe 0.182447000 0.182447000 0.682447000<br>
> Fe 0.432447000 0.432447000 0.682447000<br>
> Fe 0.932447000 0.182447000 0.432447000<br>
> Fe 0.682447000 0.432447000 0.432447000<br>
> Fe 0.182447000 0.682447000 0.182447000<br>
> Fe 0.432447000 0.932447000 0.182447000<br>
> Fe 0.932447000 0.682447000 0.932447000<br>
> Fe 0.682447000 0.932447000 0.932447000<br>
> Cu 0.057447000 0.057447000 0.057447000<br>
> Cu 0.307447000 0.307447000 0.307447000<br>
> Cu 0.057447000 0.557447000 0.557447000<br>
> Cu 0.307447000 0.807447000 0.807447000<br>
> Cu 0.557447000 0.057447000 0.557447000<br>
> Cu 0.807447000 0.307447000 0.807447000<br>
> Cu 0.557447000 0.557447000 0.057447000<br>
> Cu 0.807447000 0.807447000 0.307447000<br>
> O 0.442553000 0.172341000 0.172341000<br>
> O 0.672341000 0.172341000 0.942553000<br>
> O 0.172341000 0.442553000 0.172341000<br>
> O 0.192553000 0.192553000 0.922341000<br>
> O 0.422341000 0.192553000 0.692553000<br>
> O 0.942553000 0.442553000 0.942553000<br>
> O 0.422341000 0.422341000 0.922341000<br>
> O 0.192553000 0.422341000 0.692553000<br>
> O 0.442553000 0.672341000 0.672341000<br>
> O 0.672341000 0.672341000 0.442553000<br>
> O 0.172341000 0.942553000 0.672341000<br>
> O 0.192553000 0.692553000 0.422341000<br>
> O 0.422341000 0.692553000 0.192553000<br>
> O 0.942553000 0.942553000 0.442553000<br>
> O 0.422341000 0.922341000 0.422341000<br>
> O 0.192553000 0.922341000 0.192553000<br>
> O 0.942553000 0.172341000 0.672341000<br>
> O 0.172341000 0.172341000 0.442553000<br>
> O 0.672341000 0.442553000 0.672341000<br>
> O 0.692553000 0.192553000 0.422341000<br>
> O 0.922341000 0.192553000 0.192553000<br>
> O 0.442553000 0.442553000 0.442553000<br>
> O 0.922341000 0.422341000 0.422341000<br>
> O 0.692553000 0.422341000 0.192553000<br>
> O 0.942553000 0.672341000 0.172341000<br>
> O 0.172341000 0.672341000 0.942553000<br>
> O 0.672341000 0.942553000 0.172341000<br>
> O 0.692553000 0.692553000 0.922341000<br>
> O 0.922341000 0.692553000 0.692553000<br>
> O 0.442553000 0.942553000 0.942553000<br>
> O 0.922341000 0.922341000 0.922341000<br>
> O 0.692553000 0.922341000 0.692553000<br>
> K_POINTS automatic<br>
> 8 8 8 0 0 0<br>
><br>
> The end of the output file<br>
> total cpu time spent up to now is 1254887.4 secs<br>
><br>
> total energy = -5830.47700122 Ry<br>
> Harris-Foulkes estimate = -5830.47771931 Ry<br>
> estimated scf accuracy < 0.00822680 Ry<br>
><br>
> total magnetization = -0.00 Bohr mag/cell<br>
> absolute magnetization = 0.09 Bohr mag/cell<br>
><br>
> End of self-consistent calculation<br>
><br>
> convergence NOT achieved after 500 iterations: stopping<br>
><br>
> Writing output data file pwscf.save<br>
><br>
> init_run : 107.26s CPU 109.67s WALL ( 1 calls)<br>
> electrons : *********s CPU *********s WALL ( 9 calls)<br>
> update_pot : 1.36s CPU 1.47s WALL ( 8 calls)<br>
> forces : 436.43s CPU 441.48s WALL ( 8 calls)<br>
><br>
> Called by init_run:<br>
> wfcinit : 106.26s CPU 108.64s WALL ( 1 calls)<br>
> potinit : 0.10s CPU 0.10s WALL ( 1 calls)<br>
><br>
> Called by electrons:<br>
> c_bands : *********s CPU *********s WALL ( 2263 calls)<br>
> sum_band : 48289.63s CPU 49023.60s WALL ( 2263 calls)<br>
> v_of_rho : 76.92s CPU 76.05s WALL ( 2272 calls)<br>
> newd : 92.34s CPU 89.25s WALL ( 2272 calls)<br>
> mix_rho : 25.99s CPU 28.37s WALL ( 2263 calls)<br>
><br>
> Called by c_bands:<br>
> init_us_2 : 1249.73s CPU 1426.91s WALL ( 589550 calls)<br>
> cegterg : *********s CPU *********s WALL ( 294190 calls)<br>
><br>
> Called by sum_band:<br>
> sum_band:bec : 906.35s CPU 1188.81s WALL ( 294190 calls)<br>
> addusdens : 187.11s CPU 187.28s WALL ( 2263 calls)<br>
><br>
> Called by *egterg:<br>
> h_psi : 176860.03s CPU 179441.85s WALL ( 709057 calls)<br>
> s_psi : 37805.78s CPU 37083.48s WALL ( 709057 calls)<br>
> g_psi : 934.98s CPU 1160.22s WALL ( 414737 calls)<br>
> cdiaghg : 768709.94s CPU 768622.13s WALL ( 707887 calls)<br>
><br>
> Called by h_psi:<br>
> h_psi:pot : 174784.98s CPU 176653.96s WALL ( 709057 calls)<br>
> h_psi:calbec : 37666.68s CPU 37092.65s WALL ( 709057 calls)<br>
> vloc_psi : 100273.20s CPU 102532.57s WALL ( 709057 calls)<br>
> add_vuspsi : 36841.45s CPU 37023.90s WALL ( 709057 calls)<br>
><br>
> General routines<br>
> calbec : 55921.29s CPU 55053.46s WALL ( 1007407 calls)<br>
> fft : 11.13s CPU 16.68s WALL ( 56918 calls)<br>
> ffts : 6.60s CPU 7.31s WALL ( 38495 calls)<br>
> fftw : 106995.05s CPU 108896.79s WALL (******** calls)<br>
> davcio : 0.02s CPU 0.53s WALL ( 148 calls)<br>
><br>
> Parallel routines<br>
> fft_scatter : 27359.92s CPU 28132.55s WALL (******** calls)<br>
><br>
> PWSCF : 14d 6h54m CPU 14d 12h35m WALL<br>
><br>
><br>
> This run was terminated on: 6:25:17 21Oct2017<br>
><br>
> =-----------------------------<wbr>------------------------------<wbr>-------------------=<br>
> JOB DONE.<br>
> =-----------------------------<wbr>------------------------------<wbr>-------------------=<br>
><br>
><br>
> Thank you in advance.<br>
><br>
> With regards<br>
><br>
</div></div>> *Madhurya Chandel*<br>
><br>
> *Research Scholar *<br>
><br>
> *Department of Chemistry *<br>
><br>
> *BITS PILANI, GOA campus*<br>
><br>
> *+91-7507546773*<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail-m_8695413574503504850gmail_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>
</div></div></div></div>