<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_1444021874979_3971"></div><div class="" id="yiv7771552615yui_3_16_0_1_1443969364081_2268">Respected all,</div><div class="" id="yui_3_16_0_1_1444021874979_3366">I tried to work out magnetization of ni-Zn ferrite (Ni0.5Zn0.5Fe2O4) using vc-relax run.</div><div class="" id="yiv7771552615yui_3_16_0_1_1443969364081_2337">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 class="" dir="ltr" id="yiv7771552615yui_3_16_0_1_1443969364081_2336">but I am getting 0.03 bohr magnetons.</div><div class="" dir="ltr" id="yiv7771552615yui_3_16_0_1_1443969364081_2335"><br class="" id="yui_3_16_0_1_1444021874979_3984" clear="none"></div><div class="" id="yui_3_16_0_1_1444021874979_3986" dir="ltr">Please give me suggestions to improve the calculation.</div><div class="" id="yui_3_16_0_1_1444021874979_3374" dir="ltr"><div id="yui_3_16_0_1_1444021874979_4059"><br></div><div dir="ltr" id="yui_3_16_0_1_1444021874979_4148"> &CONTROL<br class="" id="yui_3_16_0_1_1444021874979_4155"> calculation = 'vc-relax' ,<br class="" id="yui_3_16_0_1_1444021874979_4157"> restart_mode = 'from_scratch' ,<br class="" id="yui_3_16_0_1_1444021874979_4159"> wf_collect = .true. ,<br class="" id="yui_3_16_0_1_1444021874979_4161"> outdir = '/home/mcv/build/qe/' ,<br class="" id="yui_3_16_0_1_1444021874979_4163"> wfcdir = '/home/mcv/build/qe/' ,<br class="" id="yui_3_16_0_1_1444021874979_4165"> pseudo_dir = '/home/mcv/build/qe/espresso-5.2.0/pseudo/' ,<br class="" id="yui_3_16_0_1_1444021874979_4167"> prefix = 'Ni-Zn' ,<br class="" id="yui_3_16_0_1_1444021874979_4169"> lkpoint_dir = .true. ,<br class="" id="yui_3_16_0_1_1444021874979_4171"> disk_io = 'high' ,<br class="" id="yui_3_16_0_1_1444021874979_4173"> verbosity = 'high' ,<br class="" id="yui_3_16_0_1_1444021874979_4175"> /<br class="" id="yui_3_16_0_1_1444021874979_4177"> &SYSTEM<br class="" id="yui_3_16_0_1_1444021874979_4179"> ibrav = 2,<br class="" id="yui_3_16_0_1_1444021874979_4181"> celldm(1) = 15.87842,<br class="" id="yui_3_16_0_1_1444021874979_4183"> nat = 56,<br class="" id="yui_3_16_0_1_1444021874979_4185"> ntyp = 5,<br class="" id="yui_3_16_0_1_1444021874979_4187"> ecutwfc = 80 ,<br class="" id="yui_3_16_0_1_1444021874979_4189"> ecutrho = 320 ,<br class="" id="yui_3_16_0_1_1444021874979_4191"> nbnd = 440,<br class="" id="yui_3_16_0_1_1444021874979_4193"> occupations = 'smearing' ,<br class="" id="yui_3_16_0_1_1444021874979_4195"> degauss = 0.02 ,<br class="" id="yui_3_16_0_1_1444021874979_4197"> smearing = 'marzari-vanderbilt' ,<br class="" id="yui_3_16_0_1_1444021874979_4199"> nspin = 2 ,<br class="" id="yui_3_16_0_1_1444021874979_4201"> starting_magnetization(1) = 1,<br class="" id="yui_3_16_0_1_1444021874979_4203"> starting_magnetization(2) = 1,<br class="" id="yui_3_16_0_1_1444021874979_4205"> starting_magnetization(4) = 1,<br class="" id="yui_3_16_0_1_1444021874979_4207"> lda_plus_u = .true. ,<br class="" id="yui_3_16_0_1_1444021874979_4209"> lda_plus_u_kind = 1 ,<br class="" id="yui_3_16_0_1_1444021874979_4211"> Hubbard_U(1) = 4.5,<br class="" id="yui_3_16_0_1_1444021874979_4213"> Hubbard_U(2) = 4.5,<br class="" id="yui_3_16_0_1_1444021874979_4215"> Hubbard_U(4) = 4.0,<br class="" id="yui_3_16_0_1_1444021874979_4217"> Hubbard_J0(1) = 1.0,<br class="" id="yui_3_16_0_1_1444021874979_4219"> Hubbard_J0(2) = 1.0,<br class="" id="yui_3_16_0_1_1444021874979_4221"> Hubbard_J0(4) = 1.0,<br class="" id="yui_3_16_0_1_1444021874979_4223"> U_projection_type = 'ortho-atomic' ,<br class="" id="yui_3_16_0_1_1444021874979_4225"> /<br class="" id="yui_3_16_0_1_1444021874979_4227"> &ELECTRONS<br class="" id="yui_3_16_0_1_1444021874979_4229"> scf_must_converge = .true. ,<br class="" id="yui_3_16_0_1_1444021874979_4231"> mixing_mode = 'local-TF' ,<br class="" id="yui_3_16_0_1_1444021874979_4233"> mixing_beta = 0.5 ,<br class="" id="yui_3_16_0_1_1444021874979_4235"> diagonalization = 'david' ,<br class="" id="yui_3_16_0_1_1444021874979_4237"> /<br class="" id="yui_3_16_0_1_1444021874979_4239"> &IONS<br class="" id="yui_3_16_0_1_1444021874979_4241"> ion_dynamics = 'bfgs' ,<br class="" id="yui_3_16_0_1_1444021874979_4243"> /<br class="" id="yui_3_16_0_1_1444021874979_4245"> &CELL<br class="" id="yui_3_16_0_1_1444021874979_4247"> cell_dynamics = 'bfgs' ,<br class="" id="yui_3_16_0_1_1444021874979_4249"> cell_dofree = 'xyz' ,<br class="" id="yui_3_16_0_1_1444021874979_4251"> /<br class="" id="yui_3_16_0_1_1444021874979_4253">ATOMIC_SPECIES<br class="" id="yui_3_16_0_1_1444021874979_4255"> FeT 55.84500 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF <br class="" id="yui_3_16_0_1_1444021874979_4257"> FeO 55.84500 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF <br class="" id="yui_3_16_0_1_1444021874979_4259"> ZnT 65.38200 Zn.pbesol-spn-kjpaw_psl.0.3.1.UPF <br class="" id="yui_3_16_0_1_1444021874979_4261"> NiO 58.69340 Ni.pbesol-spn-kjpaw_psl.0.3.1.UPF <br class="" id="yui_3_16_0_1_1444021874979_4263"> O 15.99940 O.pbesol-n-kjpaw_psl.0.1.UPF <br class="" id="yui_3_16_0_1_1444021874979_4265">ATOMIC_POSITIONS crystal <br class="" id="yui_3_16_0_1_1444021874979_4267"> ZnT 0.000000000 0.000000000 0.000000000 <br class="" id="yui_3_16_0_1_1444021874979_4269"> FeO 0.625000000 0.625000000 0.625000000 <br class="" id="yui_3_16_0_1_1444021874979_4271"> O 0.382500000 0.382500000 0.382500000 <br class="" id="yui_3_16_0_1_1444021874979_4273"> ZnT 0.000000000 0.500000000 0.500000000 <br class="" id="yui_3_16_0_1_1444021874979_4275"> FeT 0.500000000 0.500000000 0.000000000 <br class="" id="yui_3_16_0_1_1444021874979_4277"> ZnT 0.500000000 0.000000000 0.500000000 <br class="" id="yui_3_16_0_1_1444021874979_4279"> FeT 0.750000000 0.250000000 0.750000000 <br class="" id="yui_3_16_0_1_1444021874979_4281"> ZnT 0.250000000 0.250000000 0.250000000 <br class="" id="yui_3_16_0_1_1444021874979_4283"> FeT 0.250000000 0.750000000 0.750000000 <br class="" id="yui_3_16_0_1_1444021874979_4285"> FeT 0.750000000 0.750000000 0.250000000 <br class="" id="yui_3_16_0_1_1444021874979_4287"> NiO 0.375000000 0.875000000 0.125000000 <br class="" id="yui_3_16_0_1_1444021874979_4289"> FeO 0.875000000 0.125000000 0.375000000 <br class="" id="yui_3_16_0_1_1444021874979_4291"> NiO 0.125000000 0.375000000 0.875000000 <br class="" id="yui_3_16_0_1_1444021874979_4293"> FeO 0.875000000 0.375000000 0.125000000 <br class="" id="yui_3_16_0_1_1444021874979_4295"> NiO 0.375000000 0.125000000 0.875000000 <br class="" id="yui_3_16_0_1_1444021874979_4297"> FeO 0.125000000 0.875000000 0.375000000 <br class="" id="yui_3_16_0_1_1444021874979_4299"> FeO 0.625000000 0.125000000 0.125000000 <br class="" id="yui_3_16_0_1_1444021874979_4301"> FeO 0.375000000 0.375000000 0.625000000 <br class="" id="yui_3_16_0_1_1444021874979_4303"> FeO 0.875000000 0.625000000 0.875000000 <br class="" id="yui_3_16_0_1_1444021874979_4305"> NiO 0.875000000 0.875000000 0.625000000 <br class="" id="yui_3_16_0_1_1444021874979_4307"> FeO 0.375000000 0.625000000 0.375000000 <br class="" id="yui_3_16_0_1_1444021874979_4309"> FeO 0.125000000 0.625000000 0.125000000 <br class="" id="yui_3_16_0_1_1444021874979_4311"> FeO 0.625000000 0.375000000 0.375000000 <br class="" id="yui_3_16_0_1_1444021874979_4313"> FeO 0.625000000 0.875000000 0.875000000 <br class="" id="yui_3_16_0_1_1444021874979_4315"> FeO 0.125000000 0.125000000 0.625000000 <br class="" id="yui_3_16_0_1_1444021874979_4317"> O 0.617000000 0.117490000 0.882500000 <br class="" id="yui_3_16_0_1_1444021874979_4319"> O 0.117000000 0.882500000 0.617000000 <br class="" id="yui_3_16_0_1_1444021874979_4321"> O 0.882500000 0.617000000 0.117400000 <br class="" id="yui_3_16_0_1_1444021874979_4323"> O 0.132490000 0.632440000 0.367500000 <br class="" id="yui_3_16_0_1_1444021874979_4325"> O 0.867500000 0.867500000 0.867500000 <br class="" id="yui_3_16_0_1_1444021874979_4327"> O 0.632440000 0.367500000 0.132490000 <br class="" id="yui_3_16_0_1_1444021874979_4329"> O 0.367500000 0.132490000 0.632440000 <br class="" id="yui_3_16_0_1_1444021874979_4331"> O 0.632440000 0.132490000 0.367500000 <br class="" id="yui_3_16_0_1_1444021874979_4333"> O 0.132490000 0.367500000 0.632440000 <br class="" id="yui_3_16_0_1_1444021874979_4335"> O 0.367500000 0.632440000 0.132490000 <br class="" id="yui_3_16_0_1_1444021874979_4337"> O 0.117490000 0.617000000 0.882500000 <br class="" id="yui_3_16_0_1_1444021874979_4339"> O 0.617000000 0.882500000 0.117490000 <br class="" id="yui_3_16_0_1_1444021874979_4341"> O 0.882500000 0.117490000 0.617000000 <br class="" id="yui_3_16_0_1_1444021874979_4343"> O 0.382500000 0.882500000 0.882500000 <br class="" id="yui_3_16_0_1_1444021874979_4345"> O 0.617400000 0.617400000 0.382500000 <br class="" id="yui_3_16_0_1_1444021874979_4347"> O 0.117490000 0.382500000 0.117490000 <br class="" id="yui_3_16_0_1_1444021874979_4349"> O 0.132490000 0.132490000 0.867500000 <br class="" id="yui_3_16_0_1_1444021874979_4351"> O 0.867500000 0.367500000 0.367500000 <br class="" id="yui_3_16_0_1_1444021874979_4353"> O 0.632440000 0.867500000 0.632440000 <br class="" id="yui_3_16_0_1_1444021874979_4355"> O 0.632440000 0.632440000 0.867500000 <br class="" id="yui_3_16_0_1_1444021874979_4357"> O 0.132490000 0.867500000 0.132490000 <br class="" id="yui_3_16_0_1_1444021874979_4359"> O 0.117490000 0.117490000 0.382500000 <br class="" id="yui_3_16_0_1_1444021874979_4361"> O 0.617000000 0.382500000 0.617000000 <br class="" id="yui_3_16_0_1_1444021874979_4363"> O 0.882500000 0.382500000 0.882500000 <br class="" id="yui_3_16_0_1_1444021874979_4365"> O 0.382500000 0.617000000 0.617000000 <br class="" id="yui_3_16_0_1_1444021874979_4367"> O 0.367500000 0.867500000 0.367500000 <br class="" id="yui_3_16_0_1_1444021874979_4369"> O 0.867500000 0.132490000 0.132490000 <br class="" id="yui_3_16_0_1_1444021874979_4371"> O 0.867500000 0.632440000 0.632440000 <br class="" id="yui_3_16_0_1_1444021874979_4373"> O 0.382500000 0.117490000 0.117490000 <br class="" id="yui_3_16_0_1_1444021874979_4375"> O 0.882500000 0.882500000 0.382500000 <br class="" id="yui_3_16_0_1_1444021874979_4377"> O 0.367500000 0.367500000 0.867500000 <br class="" id="yui_3_16_0_1_1444021874979_4379">K_POINTS automatic <br class="" id="yui_3_16_0_1_1444021874979_4381"> 2 2 2 0 0 0 <br class="" id="yui_3_16_0_1_1444021874979_4383"><br></div><div id="yui_3_16_0_1_1444021874979_4149"><br></div><div id="yui_3_16_0_1_1444021874979_4150"><br></div><div id="yui_3_16_0_1_1444021874979_4151"><br></div><div id="yui_3_16_0_1_1444021874979_4152">output:<br></div><div><br></div><div id="yui_3_16_0_1_1444021874979_4116" dir="ltr">the Fermi energy is 53.2651 ev<br class="" id="yui_3_16_0_1_1444021874979_4061"><br class="" id="yui_3_16_0_1_1444021874979_4063">! total energy = -2218.66130831 Ry<br class="" id="yui_3_16_0_1_1444021874979_4065"> Harris-Foulkes estimate = -2218.66130763 Ry<br class="" id="yui_3_16_0_1_1444021874979_4067"> estimated scf accuracy < 0.00000058 Ry<br class="" id="yui_3_16_0_1_1444021874979_4069"><br class="" id="yui_3_16_0_1_1444021874979_4071"> The total energy is the sum of the following terms:<br class="" id="yui_3_16_0_1_1444021874979_4073"><br class="" id="yui_3_16_0_1_1444021874979_4075"> one-electron contribution = 1192.62745201 Ry<br class="" id="yui_3_16_0_1_1444021874979_4077"> hartree contribution = 297.83302631 Ry<br class="" id="yui_3_16_0_1_1444021874979_4079"> xc contribution = -559.63726865 Ry<br class="" id="yui_3_16_0_1_1444021874979_4081"> ewald contribution = -3155.81007331 Ry<br class="" id="yui_3_16_0_1_1444021874979_4083"> Hubbard energy = 6.33152703 Ry<br class="" id="yui_3_16_0_1_1444021874979_4085"> smearing contrib. (-TS) = -0.00597170 Ry<br class="" id="yui_3_16_0_1_1444021874979_4087"><br class="" id="yui_3_16_0_1_1444021874979_4089"> total magnetization = -0.02 Bohr mag/cell<br class="" id="yui_3_16_0_1_1444021874979_4091"> absolute magnetization = 0.03 Bohr mag/cell<br class="" id="yui_3_16_0_1_1444021874979_4093"><br class="" id="yui_3_16_0_1_1444021874979_4095"> convergence has been achieved in 16 iterations<br class="" id="yui_3_16_0_1_1444021874979_4097"><br class="" id="yui_3_16_0_1_1444021874979_4099"> Forces acting on atoms (Ry/au):<br class="" id="yui_3_16_0_1_1444021874979_4101"><br class="" id="yui_3_16_0_1_1444021874979_4103"><br class="" id="yui_3_16_0_1_1444021874979_4105"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="" id="yui_3_16_0_1_1444021874979_4107"> Error in routine force_hub (1):<br class="" id="yui_3_16_0_1_1444021874979_4109"> forces for this U_projection_type not implemented<br class="" id="yui_3_16_0_1_1444021874979_4111"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="" id="yui_3_16_0_1_1444021874979_4113"><br class="" id="yui_3_16_0_1_1444021874979_4115"> stopping ...<br></div></div><div class="" id="yui_3_16_0_1_1444021874979_3375" dir="ltr">Thank you in advance</div><div class="" dir="ltr" id="yiv7771552615yui_3_16_0_1_1443969364081_2269">Regards </div><div class="" id="yiv7771552615yui_3_16_0_1_1443969364081_2362"><font class="" id="yui_3_16_0_1_1444021874979_3377" face="comic sans ms" color="#ff007f"><font class="" id="yui_3_16_0_1_1444021874979_3993" color="#c00000">Chaitanya</font> <font class="" id="yui_3_16_0_1_1444021874979_3376" color="#0000ff">Varma</font> <font class="" id="yui_3_16_0_1_1444021874979_3996" color="#7f003f">M</font></font></div><div class="" id="yiv7771552615yui_3_16_0_1_1443969364081_2271"><font class="" id="yiv7771552615yui_3_16_0_1_1443969364081_2270" face="Comic Sans MS" color="#7f003f">Assistant Professor</font></div><div class="" id="yiv7771552615yui_3_16_0_1_1443969364081_2361"><font class="" id="yui_3_16_0_1_1444021874979_4001" face="Comic Sans MS" color="#7f003f">GITAM university</font></div><div class="" id="yiv7771552615yui_3_16_0_1_1443969364081_2273"><font class="" id="yui_3_16_0_1_1444021874979_4004" face="Comic Sans MS" color="#7f003f">Visakhapatnam</font></div><div class="" id="yiv7771552615yui_3_16_0_1_1443969364081_2274"><div dir="ltr"><font class="" id="yui_3_16_0_1_1444021874979_4007" face="Comic Sans MS" color="#7f003f">India</font></div></div><div id="yui_3_16_0_1_1444021874979_3970"> </div><div id="yui_3_16_0_1_1444021874979_3969" class="signature"><div id="yui_3_16_0_1_1444021874979_3968"><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></body></html>