<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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