<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Yes but for <i class="">calculation</i> I can read <i class="">scf</i> instead of<i class=""> vc-relax</i>. <div class=""><br class=""></div><div class="">It should be:</div><div class=""><span style="font-family: tahoma, sans-serif;" class="">&control</span></div><div class=""><span style="font-family: tahoma, sans-serif;" class=""> calculation = vc-relax</span></div><div class=""><div>…..</div><div><br class=""></div><div>&cell</div><div> cell_dofree = « volume » or « ibrav »</div><div><br class=""></div><div>Fixing <i class="">force_conv_thr</i> is useless and you should have a warning in the output.</div><div>It seems that you are only running a scf calculation, which is valid for a single atom, not for the bulk.</div><div><br class=""></div><div>The a and c parameter you will compute will be another way to compare to experimental values.</div><div><br class=""></div><div>Yves</div><div><br class=""></div><div><br class=""></div><div><br class=""><blockquote type="cite" class=""><div class="">Le 12 nov. 2019 à 15:45, Ajmal Ghan <<a href="mailto:ajmalghan1991@gmail.com" class="">ajmalghan1991@gmail.com</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div dir="ltr" class=""><div class="gmail_default" style="font-family: tahoma, sans-serif;">Thank you for your email,<br class=""><br class="">I have performed convergence studies ( both on 1x1 and 2x2 unit cell) for k-point, wave-function cutoff, smearing. <br class=""><br class=""><b class="">Here is the input for Ti bulk</b>,<br class=""><br class="">&control<br class=""> calculation = 'scf'<br class=""> restart_mode = 'from_scratch'<br class=""> pseudo_dir = '/work/shared/s-tih/pseudo/'<br class=""> prefix = 'Ti2_deg4_40_8k'<br class=""> wf_collect = .true.<br class=""> tstress = .true.<br class=""> tprnfor = .true.<br class=""> forc_conv_thr = 1.0d-5<br class=""> verbosity = 'high'<br class=""> /<br class="">&system<br class=""> ibrav = 4<br class=""> a = 2.950,b=2.950,c=4.81735,cosbc=0,cosac=0,cosab=-0.5<br class=""> nat = 2<br class=""> ntyp = 1<br class=""> ecutwfc = 40<br class=""> ecutrho = 320<br class=""> occupations = 'smearing', smearing='mp', degauss=0.04D0<br class=""> /<br class="">&electrons<br class=""> diagonalization = 'cg'<br class=""> mixing_beta = 0.3d00<br class=""> conv_thr = 1.0d-7<br class=""> <br class="">/<br class="">ATOMIC_SPECIES<br class=""> Ti 47.8670 Ti.pbe-spn-rrkjus_psl.1.0.0.UPF<br class=""><br class=""><br class="">ATOMIC_POSITIONS (crystal)<br class=""> Ti 0.666 0.333 0.7500<br class=""> Ti 0.333 0.666 0.2500<br class=""><br class="">K_POINTS {automatic}<br class=""> 8 8 5 0 0 0<br class=""><br class=""><b class="">And the output</b>, </div><div class="gmail_default" style="font-family: tahoma, sans-serif;"><br class=""></div><div class="gmail_default" style="font-family: tahoma, sans-serif;">..................................................................................................................<br class=""></div><div class="gmail_default" style="font-family: tahoma, sans-serif;"> bravais-lattice index = 4<br class=""> lattice parameter (alat) = 5.5747 a.u.<br class=""> unit-cell volume = 245.0076 (a.u.)^3<br class=""> number of atoms/cell = 2<br class=""> number of atomic types = 1<br class=""> number of electrons = 24.00<br class=""> number of Kohn-Sham states= 16<br class=""> kinetic-energy cutoff = 40.0000 Ry<br class=""> charge density cutoff = 320.0000 Ry<br class=""> convergence threshold = 1.0E-07<br class=""> mixing beta = 0.3000<br class=""> number of iterations used = 8 plain mixing<br class=""> Exchange-correlation = PBE ( 1 4 3 4 0 0)<br class=""><br class=""> celldm(1)= 5.574692 celldm(2)= 1.000000 celldm(3)= 1.633000<br class=""> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br class=""><br class=""> crystal axes: (cart. coord. in units of alat)<br class=""> a(1) = ( 1.000000 0.000000 0.000000 )<br class=""> a(2) = ( -0.500000 0.866025 0.000000 )<br class=""> a(3) = ( 0.000000 0.000000 1.633000 )<br class=""><br class=""> reciprocal axes: (cart. coord. in units 2 pi/alat)<br class=""> b(1) = ( 1.000000 0.577350 0.000000 )<br class=""> b(2) = ( 0.000000 1.154701 0.000000 )<br class=""> b(3) = ( 0.000000 0.000000 0.612370 )<br class=""><br class=""><br class=""> PseudoPot. # 1 for Ti read from file:<br class=""> /work/shared/s-tih/pseudo/Ti.pbe-spn-rrkjus_psl.1.0.0.UPF<br class=""> MD5 check sum: e281089c08e14b8efcf92e44a67ada65<br class=""> Pseudo is Ultrasoft + core correction, Zval = 12.0<br class=""> Generated using "atomic" code by A. Dal Corso v.6.2.2<br class=""> Using radial grid of 1177 points, 6 beta functions with:<br class=""> l(1) = 0<br class=""> l(2) = 0<br class=""> l(3) = 1<br class=""> l(4) = 1<br class=""> l(5) = 2<br class=""> l(6) = 2<br class=""> Q(r) pseudized with 0 coefficients<br class=""><br class=""><br class=""> atomic species valence mass pseudopotential<br class=""> Ti 12.00 47.86700 Ti( 1.00)<br class=""><br class=""> 8 Sym. Ops., with inversion, found ( 6 have fractional translation)<br class="">..................................................................................................................<br class=""></div><div class="gmail_default" style="font-family: tahoma, sans-serif;"><br class=""></div><div class="gmail_default" style="font-family: tahoma, sans-serif;"> the Fermi energy is 12.6981 ev<br class=""><br class="">! total energy = -239.45976063 Ry<br class=""> Harris-Foulkes estimate = -239.45976064 Ry<br class=""> estimated scf accuracy < 6.2E-09 Ry<br class=""><br class=""> The total energy is the sum of the following terms:<br class=""><br class=""> one-electron contribution = -84.68427794 Ry<br class=""> hartree contribution = 49.69752058 Ry<br class=""> xc contribution = -36.99691545 Ry<br class=""> ewald contribution = -167.48081236 Ry<br class=""> smearing contrib. (-TS) = 0.00472453 Ry<br class=""><br class=""> convergence has been achieved in 7 iterations<br class=""></div><div class="gmail_default" style="font-family: tahoma, sans-serif;"><br class=""></div><div class="gmail_default" style="font-family: tahoma, sans-serif;"><br class=""></div><div class="gmail_default" style="font-family: tahoma, sans-serif;"><b class="">cohesive Energy = -239.45976063/2 - -119.34098597 = -0.388894345 Ry = -5.29 eV. </b>(0.44 eV difference from experimental value).<br class=""><br class="">I am attaching the i/o files also with this, but most of the important details of the calculation are above.<br class=""><br class="">Thanks for any help.</div><div class="gmail_default" style="font-family: tahoma, sans-serif;"><br class=""></div><div class=""><div dir="ltr" data-smartmail="gmail_signature" class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div style="font-size:12.8px" class=""><b style="font-family: "Times New Roman"; font-size: 12px;" class="">------------------------------------------------------------------------------------------------------</b></div><div style="line-height:22px" class=""><div style="line-height:22px" class=""><font face="arial, helvetica, sans-serif" class=""><span style="font-size:16px" class="">Ajmalghan MUTHALI</span></font></div><div style="line-height:22px" class=""><font face="arial, helvetica, sans-serif" class=""><span style="font-size:16px" class=""><br class=""></span></font></div><div style="line-height:22px" class=""><font face="arial, helvetica, sans-serif" class=""><span style="font-size:16px" class="">Post doctorate researcher</span></font></div><div style="line-height:22px" class=""><font face="arial, helvetica, sans-serif" class=""><span style="font-size:16px" class="">Laboratoire ICB </span></font></div><div style="line-height:22px" class=""><font face="arial, helvetica, sans-serif" class=""><span style="font-size:16px" class="">UMR 6303 CNRS-Université de Bourgogne </span></font></div><div style="line-height:22px" class=""><font face="arial, helvetica, sans-serif" class=""><span style="font-size:16px" class="">9 Avenue Alain Savary, BP 47870 </span></font></div><div style="line-height:22px" class=""><font face="arial, helvetica, sans-serif" class=""><span style="font-size:16px" class="">F-21078 DIJON Cedex, France </span></font></div><div style="line-height:22px" class=""><font face="arial, helvetica, sans-serif" class=""><span style="font-size:16px" class="">Tel: +33-(0)7.69.28.19.91 </span></font></div></div><div style="line-height:22px" class=""><span style="font-family: arial, helvetica, sans-serif; font-size: 16px;" class="">Email : </span><font face="arial, helvetica, sans-serif" class=""><span style="font-size:16px" class=""><a href="mailto:ajmalghan.muthali@u-bourgogne.fr" target="_blank" class="">ajmalghan.muthali@u-bourgogne.fr</a></span></font></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br class=""></div><br class=""><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Nov 12, 2019 at 12:25 PM Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank" class="">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br class="">
Dear Ajmalghan<br class="">
Sorry for asking a possibly stupid question, but you are focusing on <br class="">
the calculation of isolated Ti, and the error might be contained in <br class="">
the calculation of hcp metal Ti... Are you sure that everything is <br class="">
correct in that case?<br class="">
HTH<br class="">
Giuseppe<br class="">
<br class="">
Quoting Ajmal Ghan <<a href="mailto:ajmalghan1991@gmail.com" target="_blank" class="">ajmalghan1991@gmail.com</a>>:<br class="">
<br class="">
> Thanks all for the reply,<br class="">
><br class="">
> With all the inputs provided here and mail archives, I made some<br class="">
> significant changes ( fixed magnetization, increased the size of the cell,<br class="">
> Gamma point calculation, Mixing beta etc...).<br class="">
><br class="">
> *Input of isolated Ti atom*:<br class="">
><br class="">
> &control<br class="">
> calculation = 'scf'<br class="">
> restart_mode = 'from_scratch'<br class="">
> pseudo_dir = '/work/shared/s-tih/pseudo/'<br class="">
> prefix = 'Tifree_deg1_40_gk_1'<br class="">
> wf_collect = .true.<br class="">
> forc_conv_thr = 1.0d-5<br class="">
> verbosity = 'high'<br class="">
> /<br class="">
> &system<br class="">
> ibrav = 1<br class="">
> celldm(1) = 30<br class="">
> nat = 1<br class="">
> ntyp = 1<br class="">
> ecutwfc = 40<br class="">
> ecutrho = 320<br class="">
> nspin = 2<br class="">
> tot_magnetization = 2<br class="">
> nosym = .true<br class="">
> nbnd = 100<br class="">
> occupations = 'fixed'<br class="">
> /<br class="">
> &electrons<br class="">
> diagonalization = 'cg'<br class="">
> mixing_beta = 0.3d00<br class="">
> conv_thr = 1.0d-7<br class="">
> /<br class="">
> ATOMIC_SPECIES<br class="">
> Ti 47.8670 Ti.pbe-spn-rrkjus_psl.1.0.0.UPF<br class="">
><br class="">
><br class="">
> ATOMIC_POSITIONS (crystal)<br class="">
> Ti 0.5 0.5 0.5<br class="">
><br class="">
> K_POINTS GAMMA<br class="">
><br class="">
><br class="">
> And for bulk calculations, i used same forc_conv_thr, ecutwfc, &electrons<br class="">
> parameters. *But I am still getting 5.23 eV as cohesive energy for Ti*. is<br class="">
> it possible to get the experimental ( 4.85 eV) using DFT calculations as<br class="">
> reported in some of the journals?<br class="">
><br class="">
> The output of isolated Ti atom calculation looks like,<br class="">
><br class="">
> bravais-lattice index = 1<br class="">
> lattice parameter (alat) = 30.0000 a.u.<br class="">
> unit-cell volume = 27000.0000 (a.u.)^3<br class="">
> number of atoms/cell = 1<br class="">
> number of atomic types = 1<br class="">
> number of electrons = 12.00 (up: 7.00, down: 5.00)<br class="">
> number of Kohn-Sham states= 100<br class="">
> kinetic-energy cutoff = 40.0000 Ry<br class="">
> charge density cutoff = 320.0000 Ry<br class="">
> convergence threshold = 1.0E-07<br class="">
> mixing beta = 0.3000<br class="">
> number of iterations used = 8 plain mixing<br class="">
> Exchange-correlation = PBE ( 1 4 3 4 0 0)<br class="">
><br class="">
> celldm(1)= 30.000000 celldm(2)= 0.000000 celldm(3)= 0.000000<br class="">
> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br class="">
><br class="">
> etc..............................................................................................................<br class="">
><br class="">
> Starting magnetic structure<br class="">
> atomic species magnetization<br class="">
> Ti 0.000<br class="">
><br class="">
> No symmetry found<br class="">
> etc..............................................................................................................<br class="">
> ..................................................................................................................<br class="">
><br class="">
> iteration # 23 ecut= 40.00 Ry beta= 0.30<br class="">
> CG style diagonalization<br class="">
> ethr = 1.01E-09, avg # of iterations = 3.1<br class="">
><br class="">
> negative rho (up, down): 1.660E-02 1.306E-01<br class="">
><br class="">
> Magnetic moment per site:<br class="">
> atom: 1 charge: 11.9999 magn: 2.0000 constr: 0.0000<br class="">
><br class="">
> total cpu time spent up to now is 108.5 secs<br class="">
><br class="">
> End of self-consistent calculation<br class="">
><br class="">
> ------ SPIN UP ------------<br class="">
><br class="">
> k = 0.0000 0.0000 0.0000 ( 57657 PWs) bands (ev):<br class="">
><br class="">
> -62.1874 -38.4854 -38.4348 -38.4332 -4.4517 -4.4503 -4.4048 -3.5611<br class="">
> -3.5610 -3.5153 -1.4572 -1.4565 -1.1485 -0.4725 0.0828 0.0992<br class="">
> 0.1709 0.1890 0.1914 0.2168 0.5306 0.5437 0.6058 0.6689<br class="">
> 0.6794 0.6917 0.7097 0.7127 0.8758 0.8811 0.9122 0.9174<br class="">
> 1.1513 1.1544 1.1806 1.2368 1.4025 1.4198 1.4417 1.4878<br class="">
> 1.5485 1.5709 1.9392 1.9444 1.9629 2.0040 2.0535 2.0683<br class="">
> 2.1492 2.1983 2.2084 2.3100 2.3235 2.3454 2.3845 2.4064<br class="">
> 2.4189 2.4639 2.4693 2.4865 2.4880 2.5054 2.5055 2.5179<br class="">
> 2.5188 2.5215 2.7061 2.7211 2.7420 2.7869 2.7963 2.8090<br class="">
> 2.8145 2.8304 2.9938 3.0003 3.0113 3.0175 3.0230 3.0259<br class="">
> 3.0280 3.0332 3.0529 3.0580 3.0645 3.0690 3.0757 3.0785<br class="">
> 3.0808 3.0898 3.5616 3.5684 3.6347 3.8452 3.9717 3.9774<br class="">
> 4.0381 4.0472 4.0540 4.0617<br class="">
><br class="">
> occupation numbers<br class="">
> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000<br class="">
><br class="">
> ------ SPIN DOWN ----------<br class="">
> k = 0.0000 0.0000 0.0000 ( 57657 PWs) bands (ev):<br class="">
><br class="">
> -60.5692 -37.0219 -36.7521 -36.7481 -3.9282 -2.9464 -2.8480 -2.8461<br class="">
> -2.0737 -2.0734 -1.3881 -0.9733 -0.9724 -0.4455 0.0983 0.1054<br class="">
> 0.2139 0.2301 0.2409 0.2476 0.5776 0.5939 0.6083 0.6823<br class="">
> 0.6922 0.7172 0.7202 0.7223 0.9007 0.9617 0.9637 0.9653<br class="">
> 1.1886 1.2019 1.2109 1.2572 1.4214 1.4579 1.4604 1.5175<br class="">
> 1.5802 1.6023 1.9618 1.9874 1.9882 2.0402 2.1348 2.1844<br class="">
> 2.2059 2.2275 2.2450 2.3219 2.3301 2.3507 2.4059 2.4124<br class="">
> 2.4170 2.4823 2.4877 2.4881 2.5037 2.5077 2.5266 2.5297<br class="">
> 2.5305 2.5376 2.7444 2.7669 2.7706 2.8302 2.8379 2.8443<br class="">
> 2.8558 2.8670 3.0199 3.0266 3.0335 3.0380 3.0397 3.0427<br class="">
> 3.0462 3.0493 3.0781 3.0795 3.0805 3.0813 3.0847 3.0869<br class="">
> 3.1009 3.1038 3.6043 3.6940 3.6955 3.9171 4.0363 4.0648<br class="">
> 4.0726 4.0791 4.0896 4.0980<br class="">
><br class="">
> occupation numbers<br class="">
> 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000<br class="">
> 0.0000 0.0000 0.0000 0.0000<br class="">
><br class="">
> highest occupied, lowest unoccupied level (ev): -3.9282 -3.5611<br class="">
><br class="">
> ! total energy = -119.34098597 Ry<br class="">
> Harris-Foulkes estimate = -119.34098367 Ry<br class="">
> estimated scf accuracy < 0.00000010 Ry<br class="">
><br class="">
> The total energy is the sum of the following terms:<br class="">
><br class="">
> one-electron contribution = -167.22501663 Ry<br class="">
> hartree contribution = 79.78699354 Ry<br class="">
> xc contribution = -18.28393498 Ry<br class="">
> ewald contribution = -13.61902790 Ry<br class="">
><br class="">
> total magnetization = 2.00 Bohr mag/cell<br class="">
> absolute magnetization = 2.44 Bohr mag/cell<br class="">
><br class="">
> convergence has been achieved in 23 iterations<br class="">
><br class="">
><br class="">
> Waiting for reply. Thanks for all the inputs.<br class="">
><br class="">
> Thanks & Regards,<br class="">
> *------------------------------------------------------------------------------------------------------*<br class="">
> Ajmalghan MUTHALI<br class="">
><br class="">
> Post doctorate researcher<br class="">
> Laboratoire ICB<br class="">
> UMR 6303 CNRS-Université de Bourgogne<br class="">
> 9 Avenue Alain Savary, BP 47870<br class="">
> F-21078 DIJON Cedex, France<br class="">
> Tel: +33-(0)7.69.28.19.91<br class="">
> Email : <a href="mailto:ajmalghan.muthali@u-bourgogne.fr" target="_blank" class="">ajmalghan.muthali@u-bourgogne.fr</a><br class="">
><br class="">
><br class="">
> On Sun, Nov 10, 2019 at 3:52 PM Ari P Seitsonen <<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank" class="">Ari.P.Seitsonen@iki.fi</a>><br class="">
> wrote:<br class="">
><br class="">
>><br class="">
>> Dear Ajmalghan,<br class="">
>><br class="">
>> Some quick comments:<br class="">
>><br class="">
>> - Why do you use k point in the case of an isolated atom?? Well, that<br class="">
>> should not matter, just that you are wasting computing time<br class="">
>><br class="">
>> - I guess that the spherical symmetry of the atom is broken; thus I<br class="">
>> would<br class="">
>> use a non-cube cell, preferably the orthorhombic cell, with slightly<br class="">
>> different lengths of the basis vectors of the unit cell. Then to break the<br class="">
>> symmetry, you can use some randomisation of the initial wave functions.<br class="">
>> And still, the convergence is probably going to be very difficult... You<br class="">
>> can indeed try to fix the magnetisation; and I would reduce the<br class="">
>> 'mixing_beta' to something (very) small - in principle already at the<br class="">
>> first step the electron density should be close to the self-consistent<br class="">
>> one, bar the loss of sphericality and the randomised wave function<br class="">
>><br class="">
>> - Please remember that the scale of 'starting_magnetisation' is from -1<br class="">
>> to +1, meaning that all the electrons are spin-polarised either up or<br class="">
>> down, whereas in your case you only want to polarise the two valence<br class="">
>> electrons out of the valence of the pseudo potential that seems to be 12<br class="">
>> electrons<br class="">
>><br class="">
>> Well, Good Luck. :)<br class="">
>><br class="">
>> Greetings from Paris,<br class="">
>><br class="">
>> apsi<br class="">
>><br class="">
>><br class="">
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br class="">
>> Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank" class="">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank" class="">http://www.iki.fi/~apsi/</a><br class="">
>> Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br class="">
>> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br class="">
>><br class="">
>><br class="">
>> On Sat, 9 Nov 2019, Ajmal Ghan wrote:<br class="">
>><br class="">
>> > Hello all,<br class="">
>> ><br class="">
>> > I have gone through all the archived discussion about cohesive energy<br class="">
>> calculation.<br class="">
>> ><br class="">
>> > I am trying to calculate the cohesive energy of Ti which is 4.85eV. But<br class="">
>> I am getting 5.23 eV which is closer. But I have found from a previous<br class="">
>> discussion<br class="">
>> > here (<br class="">
>> <a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg11410.html" rel="noreferrer" target="_blank" class="">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg11410.html</a><br class="">
>> ) that, the final magnetization should be 2 Bohr mag/ cell at the end<br class="">
>> > of calculation for Ti and smearing contribution of energy should be<br class="">
>> 0.0Ry.<br class="">
>> > But I am getting to get 3.83 Bohr mag/cell and a significant smearing<br class="">
>> contribution = -0.03295688 Ry.<br class="">
>> ><br class="">
>> > Anyone help me to sort this. what should I change in the input?<br class="">
>> ><br class="">
>> ><br class="">
>> > here is my input,<br class="">
>> ><br class="">
>> > &control<br class="">
>> > calculation = 'scf'<br class="">
>> > restart_mode = 'from_scratch'<br class="">
>> > pseudo_dir = '/work/shared/s-tih/pseudo/'<br class="">
>> > prefix = 'Tifree_deg1_50_8k_1'<br class="">
>> > wf_collect = .true.<br class="">
>> > tstress = .true.<br class="">
>> > tprnfor = .true.<br class="">
>> > forc_conv_thr = 1.0d-6<br class="">
>> > verbosity = 'high'<br class="">
>> > /<br class="">
>> > &system<br class="">
>> > ibrav = 1<br class="">
>> > celldm(1) = 20<br class="">
>> > nat = 1<br class="">
>> > ntyp = 1<br class="">
>> > ecutwfc = 50 //( I have performed convergence study. But<br class="">
>> since degauss is reduced to 0.01, i increased ecut)<br class="">
>> > ecutrho = 400<br class="">
>> > nspin = 2<br class="">
>> > starting_magnetization(1) = 1 // I think, the final<br class="">
>> magnetisation should be 2 bohr mag/ cell at the end of calculation.<br class="">
>> > nosym = .true /// I hope this is enough<br class="">
>> to break the symmetry<br class="">
>> > nbnd = 100<br class="">
>> > occupations = 'smearing', smearing='mp', degauss=0.01D0<br class="">
>> > /<br class="">
>> > &electrons<br class="">
>> > diagonalization = 'cg'<br class="">
>> > mixing_beta = 0.7d00<br class="">
>> > conv_thr = 1.0d-8 // I used even higher convergence since<br class="">
>> smearing is reduced.<br class="">
>> > /<br class="">
>> > ATOMIC_SPECIES<br class="">
>> > Ti 47.8670 Ti.pbe-spn-rrkjus_psl.1.0.0.UPF<br class="">
>> ><br class="">
>> ><br class="">
>> > ATOMIC_POSITIONS (crystal)<br class="">
>> > Ti 0.5 0.5 0.5<br class="">
>> ><br class="">
>> > K_POINTS {automatic}<br class="">
>> > 8 8 5 0 0 0<br class="">
>> ><br class="">
>> ><br class="">
>> > I don't really know this is the correct way to post a reply. All input<br class="">
>> is welcome.<br class="">
>> ><br class="">
>> > Thanks & Regards,<br class="">
>> ><br class="">
>> ------------------------------------------------------------------------------------------------------<br class="">
>> > Ajmalghan MUTHALI<br class="">
>> ><br class="">
>> > Post doctorate researcher<br class="">
>> > Laboratoire ICB<br class="">
>> > UMR 6303 CNRS-Université de Bourgogne<br class="">
>> > 9 Avenue Alain Savary, BP 47870<br class="">
>> > F-21078 DIJON Cedex, France<br class="">
>> > Tel: +33-(0)7.69.28.19.91<br class="">
>> > Email : <a href="mailto:ajmalghan.muthali@u-bourgogne.fr" target="_blank" class="">ajmalghan.muthali@u-bourgogne.fr</a><br class="">
>> ><br class="">
>> >_______________________________________________<br class="">
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">users@lists.quantum-espresso.org</a><br class="">
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class="">
<br class="">
<br class="">
<br class="">
GIUSEPPE MATTIOLI<br class="">
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br class="">
Via Salaria Km 29,300 - C.P. 10<br class="">
I-00015 - Monterotondo Scalo (RM)<br class="">
Mob (*preferred*) +39 373 7305625<br class="">
Tel + 39 06 90672342 - Fax +39 06 90672316<br class="">
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank" class="">giuseppe.mattioli@ism.cnr.it</a>><br class="">
<br class="">
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">users@lists.quantum-espresso.org</a><br class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>
<span id="cid:f_k2vyw4vu1"><Tifree_deg1_50_gk_1.out></span><span id="cid:f_k2vyw4vp0"><<a href="http://tifree_deg1_50_gk_1.in" class="">Tifree_deg1_50_gk_1.in</a>></span><span id="cid:f_k2vyw9tl2"><<a href="http://ti2_deg4_40_8k_1.in" class="">Ti2_deg4_40_8k_1.in</a>></span><span id="cid:f_k2vyw9tm3"><Ti2_deg4_40_8k_1.out></span>_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class=""></div></blockquote></div><br class=""></div></body></html>