<div dir="ltr"><div><div><div><div><div>Dear Chaitanya, are you sure that this values, describe fine your system<br> ecutwfc = 80 ,<br>ecutrho = 320 <br></div>Have your test the convergence of this parameters.<br><br></div>And your calculation crahs because: forces for this U_projection_type not implemented. with PAW pseudopotentials<br><br></div>Best<br><br></div>Arles V. Gil Rebaza<br></div>IFLP-Argentina.<br></div><div class="gmail_extra"><br><div class="gmail_quote">2015-10-05 2:14 GMT-03:00 chaitanya varma <span dir="ltr"><<a href="mailto:chvar81@yahoo.co.in" target="_blank">chvar81@yahoo.co.in</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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></div><div dir="ltr"> &CONTROL<br> calculation = 'vc-relax' ,<br> restart_mode = 'from_scratch' ,<br> wf_collect = .true. ,<br> outdir = '/home/mcv/build/qe/' ,<br> wfcdir = '/home/mcv/build/qe/' ,<br> pseudo_dir = '/home/mcv/build/qe/espresso-5.2.0/pseudo/' ,<br> prefix = 'Ni-Zn' ,<br> lkpoint_dir = .true. ,<br> disk_io = 'high' ,<br> verbosity = 'high' ,<br> /<br> &SYSTEM<br> ibrav = 2,<br> celldm(1) = 15.87842,<br> nat = 56,<br> ntyp = 5,<br> ecutwfc = 80 ,<br> ecutrho = 320 ,<br> nbnd = 440,<br> occupations = 'smearing' ,<br> degauss = 0.02 ,<br> smearing = 'marzari-vanderbilt' ,<br> nspin = 2 ,<br> starting_magnetization(1) = 1,<br> starting_magnetization(2) = 1,<br> starting_magnetization(4) = 1,<br> lda_plus_u = .true. ,<br> lda_plus_u_kind = 1 ,<br> Hubbard_U(1) = 4.5,<br> Hubbard_U(2) = 4.5,<br> Hubbard_U(4) = 4.0,<br> Hubbard_J0(1) = 1.0,<br> Hubbard_J0(2) = 1.0,<br> Hubbard_J0(4) = 1.0,<br> U_projection_type = 'ortho-atomic' ,<br> /<br> &ELECTRONS<br> scf_must_converge = .true. ,<br> mixing_mode = 'local-TF' ,<br> mixing_beta = 0.5 ,<br> diagonalization = 'david' ,<br> /<br> &IONS<br> ion_dynamics = 'bfgs' ,<br> /<br> &CELL<br> cell_dynamics = 'bfgs' ,<br> cell_dofree = 'xyz' ,<br> /<br>ATOMIC_SPECIES<br> FeT 55.84500 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF <br> FeO 55.84500 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF <br> ZnT 65.38200 Zn.pbesol-spn-kjpaw_psl.0.3.1.UPF <br> NiO 58.69340 Ni.pbesol-spn-kjpaw_psl.0.3.1.UPF <br> O 15.99940 O.pbesol-n-kjpaw_psl.0.1.UPF <br>ATOMIC_POSITIONS crystal <br> ZnT 0.000000000 0.000000000 0.000000000 <br> FeO 0.625000000 0.625000000 0.625000000 <br> O 0.382500000 0.382500000 0.382500000 <br> ZnT 0.000000000 0.500000000 0.500000000 <br> FeT 0.500000000 0.500000000 0.000000000 <br> ZnT 0.500000000 0.000000000 0.500000000 <br> FeT 0.750000000 0.250000000 0.750000000 <br> ZnT 0.250000000 0.250000000 0.250000000 <br> FeT 0.250000000 0.750000000 0.750000000 <br> FeT 0.750000000 0.750000000 0.250000000 <br> NiO 0.375000000 0.875000000 0.125000000 <br> FeO 0.875000000 0.125000000 0.375000000 <br> NiO 0.125000000 0.375000000 0.875000000 <br> FeO 0.875000000 0.375000000 0.125000000 <br> NiO 0.375000000 0.125000000 0.875000000 <br> FeO 0.125000000 0.875000000 0.375000000 <br> FeO 0.625000000 0.125000000 0.125000000 <br> FeO 0.375000000 0.375000000 0.625000000 <br> FeO 0.875000000 0.625000000 0.875000000 <br> NiO 0.875000000 0.875000000 0.625000000 <br> FeO 0.375000000 0.625000000 0.375000000 <br> FeO 0.125000000 0.625000000 0.125000000 <br> FeO 0.625000000 0.375000000 0.375000000 <br> FeO 0.625000000 0.875000000 0.875000000 <br> FeO 0.125000000 0.125000000 0.625000000 <br> O 0.617000000 0.117490000 0.882500000 <br> O 0.117000000 0.882500000 0.617000000 <br> O 0.882500000 0.617000000 0.117400000 <br> O 0.132490000 0.632440000 0.367500000 <br> O 0.867500000 0.867500000 0.867500000 <br> O 0.632440000 0.367500000 0.132490000 <br> O 0.367500000 0.132490000 0.632440000 <br> O 0.632440000 0.132490000 0.367500000 <br> O 0.132490000 0.367500000 0.632440000 <br> O 0.367500000 0.632440000 0.132490000 <br> O 0.117490000 0.617000000 0.882500000 <br> O 0.617000000 0.882500000 0.117490000 <br> O 0.882500000 0.117490000 0.617000000 <br> O 0.382500000 0.882500000 0.882500000 <br> O 0.617400000 0.617400000 0.382500000 <br> O 0.117490000 0.382500000 0.117490000 <br> O 0.132490000 0.132490000 0.867500000 <br> O 0.867500000 0.367500000 0.367500000 <br> O 0.632440000 0.867500000 0.632440000 <br> O 0.632440000 0.632440000 0.867500000 <br> O 0.132490000 0.867500000 0.132490000 <br> O 0.117490000 0.117490000 0.382500000 <br> O 0.617000000 0.382500000 0.617000000 <br> O 0.882500000 0.382500000 0.882500000 <br> O 0.382500000 0.617000000 0.617000000 <br> O 0.367500000 0.867500000 0.367500000 <br> O 0.867500000 0.132490000 0.132490000 <br> O 0.867500000 0.632440000 0.632440000 <br> O 0.382500000 0.117490000 0.117490000 <br> O 0.882500000 0.882500000 0.382500000 <br> O 0.367500000 0.367500000 0.867500000 <br>K_POINTS automatic <br> 2 2 2 0 0 0 <br><br></div><div><br></div><div><br></div><div><br></div><div>output:<br></div><div><br></div><div dir="ltr">the Fermi energy is 53.2651 ev<br><br>! total energy = -2218.66130831 Ry<br> Harris-Foulkes estimate = -2218.66130763 Ry<br> estimated scf accuracy < 0.00000058 Ry<br><br> The total energy is the sum of the following terms:<br><br> one-electron contribution = 1192.62745201 Ry<br> hartree contribution = 297.83302631 Ry<br> xc contribution = -559.63726865 Ry<br> ewald contribution = -3155.81007331 Ry<br> Hubbard energy = 6.33152703 Ry<br> smearing contrib. (-TS) = -0.00597170 Ry<br><br> total magnetization = -0.02 Bohr mag/cell<br> absolute magnetization = 0.03 Bohr mag/cell<br><br> convergence has been achieved in 16 iterations<br><br> Forces acting on atoms (Ry/au):<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine force_hub (1):<br> forces for this U_projection_type not implemented<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br></div></div><div dir="ltr">Thank you in advance</div><div dir="ltr">Regards </div><div><font color="#ff007f" face="comic sans ms"><font color="#c00000">Chaitanya</font> <font color="#0000ff">Varma</font> <font color="#7f003f">M</font></font></div><div><font color="#7f003f" face="Comic Sans MS">Assistant Professor</font></div><div><font color="#7f003f" face="Comic Sans MS">GITAM university</font></div><div><font color="#7f003f" face="Comic Sans MS">Visakhapatnam</font></div><div><div dir="ltr"><font color="#7f003f" face="Comic Sans MS">India</font></div></div><div> </div><div><div><font color="#ff007f" face="comic sans ms"><font color="#c00000">Chaitanya</font> <font color="#0000ff">Varma</font> <font color="#7f003f">M</font></font></div> <div> </div></div></div></div><br>_______________________________________________<br>
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