<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px"><div id="yui_3_16_0_1_1444102141409_2609"><span>Respected Aries</span></div><div id="yui_3_16_0_1_1444102141409_2847"><span id="yui_3_16_0_1_1444102141409_2875">Thank you, i will check for convergence and see whether i can use PAW without LDA+U for this system.</span></div><div dir="ltr"><span>regards</span></div><div id="yui_3_16_0_1_1444102141409_2610"> </div><div id="yui_3_16_0_1_1444102141409_2612" class="signature"><div id="yui_3_16_0_1_1444102141409_2611"><font id="yui_3_16_0_1_1444102141409_2815" face="comic sans ms" color="#ff007f"><font color="#c00000">Chaitanya</font> <font id="yui_3_16_0_1_1444102141409_2876" color="#0000ff">Varma</font> <font id="yui_3_16_0_1_1444102141409_2814" color="#7f003f">M</font></font></div> <div id="yui_3_16_0_1_1444102141409_2613"> </div></div> <br><div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div dir="ltr"> <font face="Arial" size="2"> On Monday, 5 October 2015 7:52 PM, Arles V. Gil Rebaza <arvifis@gmail.com> wrote:<br> </font> </div> <br><br> <div class="y_msg_container"><div id="yiv3373397523"><div><div dir="ltr"><div><div><div><div><div>Dear Chaitanya, are you sure that this values, describe fine your system<br clear="none"> ecutwfc = 80 ,<br clear="none">ecutrho = 320 <br clear="none"></div>Have your test the convergence of this parameters.<br clear="none"><br clear="none"></div>And your calculation crahs because: forces for this U_projection_type not implemented. with PAW pseudopotentials<br clear="none"><br clear="none"></div>Best<br clear="none"><br clear="none"></div>Arles V. Gil Rebaza<br clear="none"></div>IFLP-Argentina.<br clear="none"></div><div class="yiv3373397523gmail_extra"><br clear="none"><div class="yiv3373397523gmail_quote">2015-10-05 2:14 GMT-03:00 chaitanya varma <span dir="ltr"><<a rel="nofollow" shape="rect" ymailto="mailto:chvar81@yahoo.co.in" target="_blank" href="mailto:chvar81@yahoo.co.in">chvar81@yahoo.co.in</a>></span>:<br clear="none"><blockquote class="yiv3373397523gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="yiv3373397523yqt1241348215" id="yiv3373397523yqt24545"><div><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px;"><div></div><div>Respected all,</div><div>I tried to work out magnetization of ni-Zn ferrite (Ni0.5Zn0.5Fe2O4) using vc-relax run.</div><div>From
experimental data and my work on Ni-Zn ferrite (bulk & nanopowders)
the magnetic moment is 2.5 bohr magnetons for formula unit or 20 bohr
magnetons per unit cell (8 molecular formulas).</div><div dir="ltr">but I am getting 0.03 bohr magnetons.</div><div dir="ltr"><br clear="none"></div><div dir="ltr">Please give me suggestions to improve the calculation.</div><div dir="ltr"><div><br clear="none"></div><div dir="ltr"> &CONTROL<br clear="none"> calculation = 'vc-relax' ,<br clear="none"> restart_mode = 'from_scratch' ,<br clear="none"> wf_collect = .true. ,<br clear="none"> outdir = '/home/mcv/build/qe/' ,<br clear="none"> wfcdir = '/home/mcv/build/qe/' ,<br clear="none"> pseudo_dir = '/home/mcv/build/qe/espresso-5.2.0/pseudo/' ,<br clear="none"> prefix = 'Ni-Zn' ,<br clear="none"> lkpoint_dir = .true. ,<br clear="none"> disk_io = 'high' ,<br clear="none"> verbosity = 'high' ,<br clear="none"> /<br clear="none"> &SYSTEM<br clear="none"> ibrav = 2,<br clear="none"> celldm(1) = 15.87842,<br clear="none"> nat = 56,<br clear="none"> ntyp = 5,<br clear="none"> ecutwfc = 80 ,<br clear="none"> ecutrho = 320 ,<br clear="none"> nbnd = 440,<br clear="none"> occupations = 'smearing' ,<br clear="none"> degauss = 0.02 ,<br clear="none"> smearing = 'marzari-vanderbilt' ,<br clear="none"> nspin = 2 ,<br clear="none"> starting_magnetization(1) = 1,<br clear="none"> starting_magnetization(2) = 1,<br clear="none"> starting_magnetization(4) = 1,<br clear="none"> lda_plus_u = .true. ,<br clear="none"> lda_plus_u_kind = 1 ,<br clear="none"> Hubbard_U(1) = 4.5,<br clear="none"> Hubbard_U(2) = 4.5,<br clear="none"> Hubbard_U(4) = 4.0,<br clear="none"> Hubbard_J0(1) = 1.0,<br clear="none"> Hubbard_J0(2) = 1.0,<br clear="none"> Hubbard_J0(4) = 1.0,<br clear="none"> U_projection_type = 'ortho-atomic' ,<br clear="none"> /<br clear="none"> &ELECTRONS<br clear="none"> scf_must_converge = .true. ,<br clear="none"> mixing_mode = 'local-TF' ,<br clear="none"> mixing_beta = 0.5 ,<br clear="none"> diagonalization = 'david' ,<br clear="none"> /<br clear="none"> &IONS<br clear="none"> ion_dynamics = 'bfgs' ,<br clear="none"> /<br clear="none"> &CELL<br clear="none"> cell_dynamics = 'bfgs' ,<br clear="none"> cell_dofree = 'xyz' ,<br clear="none"> /<br clear="none">ATOMIC_SPECIES<br clear="none"> FeT 55.84500 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF <br clear="none"> FeO 55.84500 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF <br clear="none"> ZnT 65.38200 Zn.pbesol-spn-kjpaw_psl.0.3.1.UPF <br clear="none"> NiO 58.69340 Ni.pbesol-spn-kjpaw_psl.0.3.1.UPF <br clear="none"> O 15.99940 O.pbesol-n-kjpaw_psl.0.1.UPF <br clear="none">ATOMIC_POSITIONS crystal <br clear="none"> ZnT 0.000000000 0.000000000 0.000000000 <br clear="none"> FeO 0.625000000 0.625000000 0.625000000 <br clear="none"> O 0.382500000 0.382500000 0.382500000 <br clear="none"> ZnT 0.000000000 0.500000000 0.500000000 <br clear="none"> FeT 0.500000000 0.500000000 0.000000000 <br clear="none"> ZnT 0.500000000 0.000000000 0.500000000 <br clear="none"> FeT 0.750000000 0.250000000 0.750000000 <br clear="none"> ZnT 0.250000000 0.250000000 0.250000000 <br clear="none"> FeT 0.250000000 0.750000000 0.750000000 <br clear="none"> FeT 0.750000000 0.750000000 0.250000000 <br clear="none"> NiO 0.375000000 0.875000000 0.125000000 <br clear="none"> FeO 0.875000000 0.125000000 0.375000000 <br clear="none"> NiO 0.125000000 0.375000000 0.875000000 <br clear="none"> FeO 0.875000000 0.375000000 0.125000000 <br clear="none"> NiO 0.375000000 0.125000000 0.875000000 <br clear="none"> FeO 0.125000000 0.875000000 0.375000000 <br clear="none"> FeO 0.625000000 0.125000000 0.125000000 <br clear="none"> FeO 0.375000000 0.375000000 0.625000000 <br clear="none"> FeO 0.875000000 0.625000000 0.875000000 <br clear="none"> NiO 0.875000000 0.875000000 0.625000000 <br clear="none"> FeO 0.375000000 0.625000000 0.375000000 <br clear="none"> FeO 0.125000000 0.625000000 0.125000000 <br clear="none"> FeO 0.625000000 0.375000000 0.375000000 <br clear="none"> FeO 0.625000000 0.875000000 0.875000000 <br clear="none"> FeO 0.125000000 0.125000000 0.625000000 <br clear="none"> O 0.617000000 0.117490000 0.882500000 <br clear="none"> O 0.117000000 0.882500000 0.617000000 <br clear="none"> O 0.882500000 0.617000000 0.117400000 <br clear="none"> O 0.132490000 0.632440000 0.367500000 <br clear="none"> O 0.867500000 0.867500000 0.867500000 <br clear="none"> O 0.632440000 0.367500000 0.132490000 <br clear="none"> O 0.367500000 0.132490000 0.632440000 <br clear="none"> O 0.632440000 0.132490000 0.367500000 <br clear="none"> O 0.132490000 0.367500000 0.632440000 <br clear="none"> O 0.367500000 0.632440000 0.132490000 <br clear="none"> O 0.117490000 0.617000000 0.882500000 <br clear="none"> O 0.617000000 0.882500000 0.117490000 <br clear="none"> O 0.882500000 0.117490000 0.617000000 <br clear="none"> O 0.382500000 0.882500000 0.882500000 <br clear="none"> O 0.617400000 0.617400000 0.382500000 <br clear="none"> O 0.117490000 0.382500000 0.117490000 <br clear="none"> O 0.132490000 0.132490000 0.867500000 <br clear="none"> O 0.867500000 0.367500000 0.367500000 <br clear="none"> O 0.632440000 0.867500000 0.632440000 <br clear="none"> O 0.632440000 0.632440000 0.867500000 <br clear="none"> O 0.132490000 0.867500000 0.132490000 <br clear="none"> O 0.117490000 0.117490000 0.382500000 <br clear="none"> O 0.617000000 0.382500000 0.617000000 <br clear="none"> O 0.882500000 0.382500000 0.882500000 <br clear="none"> O 0.382500000 0.617000000 0.617000000 <br clear="none"> O 0.367500000 0.867500000 0.367500000 <br clear="none"> O 0.867500000 0.132490000 0.132490000 <br clear="none"> O 0.867500000 0.632440000 0.632440000 <br clear="none"> O 0.382500000 0.117490000 0.117490000 <br clear="none"> O 0.882500000 0.882500000 0.382500000 <br clear="none"> O 0.367500000 0.367500000 0.867500000 <br clear="none">K_POINTS automatic <br clear="none"> 2 2 2 0 0 0 <br clear="none"><br clear="none"></div><div><br clear="none"></div><div><br clear="none"></div><div><br clear="none"></div><div>output:<br clear="none"></div><div><br clear="none"></div><div dir="ltr">the Fermi energy is 53.2651 ev<br clear="none"><br clear="none">! total energy = -2218.66130831 Ry<br clear="none"> Harris-Foulkes estimate = -2218.66130763 Ry<br clear="none"> estimated scf accuracy < 0.00000058 Ry<br clear="none"><br clear="none"> The total energy is the sum of the following terms:<br clear="none"><br clear="none"> one-electron contribution = 1192.62745201 Ry<br clear="none"> hartree contribution = 297.83302631 Ry<br clear="none"> xc contribution = -559.63726865 Ry<br clear="none"> ewald contribution = -3155.81007331 Ry<br clear="none"> Hubbard energy = 6.33152703 Ry<br clear="none"> smearing contrib. (-TS) = -0.00597170 Ry<br clear="none"><br clear="none"> total magnetization = -0.02 Bohr mag/cell<br clear="none"> absolute magnetization = 0.03 Bohr mag/cell<br clear="none"><br clear="none"> convergence has been achieved in 16 iterations<br clear="none"><br clear="none"> Forces acting on atoms (Ry/au):<br clear="none"><br clear="none"><br clear="none"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br clear="none"> Error in routine force_hub (1):<br clear="none"> forces for this U_projection_type not implemented<br clear="none"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br clear="none"><br clear="none"> stopping ...<br clear="none"></div></div><div dir="ltr">Thank you in advance</div><div dir="ltr">Regards </div><div><font face="comic sans ms" color="#ff007f"><font color="#c00000">Chaitanya</font> <font color="#0000ff">Varma</font> <font color="#7f003f">M</font></font></div><div><font face="Comic Sans MS" color="#7f003f">Assistant Professor</font></div><div><font face="Comic Sans MS" color="#7f003f">GITAM university</font></div><div><font face="Comic Sans MS" color="#7f003f">Visakhapatnam</font></div><div><div dir="ltr"><font face="Comic Sans MS" color="#7f003f">India</font></div></div><div> </div><div><div><font face="comic sans ms" color="#ff007f"><font color="#c00000">Chaitanya</font> <font color="#0000ff">Varma</font> <font color="#7f003f">M</font></font></div> <div> </div></div></div></div></div><br clear="none">_______________________________________________<br clear="none">
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