<div dir="ltr"><div style="font-size:16px">Dear all,</div><div style="font-size:16px">I am facing scf convergence problem while doing a calculation on a slab interface by using esm_bc=bc2 .The scf does not converge after 100 iteration .I have given 14 angstrom vacuum in my slab. Here I am providing my input file details. Kindly correct me if something needs to be changed . I have also played with mixing beta and degauss value but nothing improved. Any help would be highly appreciated.</div><div style=""><div style=""><span style="font-size:16px"><br></span></div><div style=""><span style="font-size:16px">&control</span></div><div style=""><span style="font-size:16px">    calculation = 'scf'</span></div><div style=""><span style="font-size:16px">    restart_mode='from_scratch',</span></div><div style=""><span style="font-size:16px">    wf_collect=.true.</span></div><div style=""><span style="font-size:16px">    prefix='AFM'</span></div><div style=""><span style="font-size:16px">!   tstress = .true.&control</span></div><div><span style="font-size:16px">    calculation = 'scf'</span></div><div><span style="font-size:16px">    restart_mode='from_scratch',</span></div><div><span style="font-size:16px">    wf_collect=.true.</span></div><div><span style="font-size:16px">    prefix='CRO-CMO-AFM'</span></div><div><span style="font-size:16px">!   tstress = .true.</span></div><div><span style="font-size:16px">!   tprnfor = .true.</span></div><div><span style="font-size:16px">    etot_conv_thr = 1.0E-8</span></div><div><span style="font-size:16px">    forc_conv_thr = 1.0E-5</span></div><div><span style="font-size:16px">!   nstep=400</span></div><div><span style="font-size:16px">!   dt=5.D0</span></div><div><span style="font-size:16px">    max_seconds =86000</span></div><div><span style="font-size:16px">    outdir = '/scratch/vardha/my_scratch/tmp_CRO-CMO_AFM_84/'</span></div><div><span style="font-size:16px">    pseudo_dir = '/home1/vardha/PSEUDO/'</span></div><div><span style="font-size:16px">!    tefield=.true.,</span></div><div><span style="font-size:16px">!    dipfield=.true.,</span></div><div><span style="font-size:16px"><br></span></div><div><span style="font-size:16px"> /</span></div><div><span style="font-size:16px"> &system</span></div><div><span style="font-size:16px">    ibrav=0,</span></div><div><span style="font-size:16px">    celldm(1)=10.43601926</span></div><div><span style="font-size:16px">!   celldm(2)=1.0,</span></div><div><span style="font-size:16px">!    celldm(3)=5.4902631</span></div><div><span style="font-size:16px">    nat=84,</span></div><div><span style="font-size:16px">    ntyp=6,</span></div><div><span style="font-size:16px">    ecutwfc =65.0,</span></div><div><span style="font-size:16px">    ecutrho =640,</span></div><div><span style="font-size:16px">    nspin = 2</span></div><div><span style="font-size:16px">!    nosym=.true.</span></div><div><span style="font-size:16px">!    edir=3</span></div><div><span style="font-size:16px">!    eamp=0.00</span></div><div><span style="font-size:16px">!    emaxpos=0.82</span></div><div><span style="font-size:16px">!    eopreg =0.045</span></div><div><span style="font-size:16px">     assume_isolated='esm'</span></div><div><span style="font-size:16px">     esm_bc='bc2'</span></div><div><span style="font-size:16px">     esm_w=9.45                                 !If assume_isolated = 'esm', determines the position offset</span></div><div><span style="font-size:16px">     esm_nfit=4</span></div><div><span style="font-size:16px">!    esm_efield=0.d0</span></div><div><span style="font-size:16px">    starting_magnetization(1) = 0.0</span></div><div><span style="font-size:16px">    starting_magnetization(2) = 0.0</span></div><div><span style="font-size:16px">    starting_magnetization(3) = 0.5</span></div><div><span style="font-size:16px">    starting_magnetization(4) =-0.5</span></div><div><span style="font-size:16px">    occupations="smearing"</span></div><div><span style="font-size:16px">    smearing="mv"</span></div><div><span style="font-size:16px">    degauss=0.03</span></div><div><span style="font-size:16px">    lda_plus_u = .true.</span></div><div><span style="font-size:16px">    lda_plus_u_kind=0</span></div><div><span style="font-size:16px">    Hubbard_U(1)= 1.d-10</span></div><div><span style="font-size:16px">!   Hubbard_J(1,1)=1.0</span></div><div><span style="font-size:16px">    Hubbard_U(2)= 1.d-10</span></div><div><span style="font-size:16px">    Hubbard_U(3)= 1.d-10</span></div><div><span style="font-size:16px">    Hubbard_U(4)= 1.d-10</span></div><div><span style="font-size:16px">!   Hubbard_J(1,2)=1.0,</span></div><div><span style="font-size:16px"><br></span></div><div><span style="font-size:16px"> /</span></div><div><span style="font-size:16px"> &electrons</span></div><div><span style="font-size:16px">    mixing_mode = 'local-TF'</span></div><div><span style="font-size:16px">!   diago_full_acc=.true.</span></div><div><span style="font-size:16px">    electron_maxstep=110</span></div><div><span style="font-size:16px">    mixing_beta = 0.3</span></div><div><span style="font-size:16px">!   startingpot='file'</span></div><div><span style="font-size:16px">    conv_thr =  1.0d-9</span></div><div><span style="font-size:16px">    diagonalization="david"</span></div><div><span style="font-size:16px"> /</span></div><div><span style="font-size:16px">!&IONS</span></div><div><span style="font-size:16px">!ion_dynamics='bfgs',</span></div><div><span style="font-size:16px">/</span></div><div><span style="font-size:16px">!&CELL</span></div><div><span style="font-size:16px">! cell_dynamics='bfgs',</span></div><div><span style="font-size:16px">! press=0.00,</span></div><div><span style="font-size:16px">/</span></div><div><span style="font-size:16px">CELL_PARAMETERS (alat)</span></div><div><span style="font-size:16px">     1.000000   0.000000   0.000000</span></div><div><span style="font-size:16px">     0.000000   1.000000   0.000000</span></div><div><span style="font-size:16px">     0.000000   0.000000   8.025345273</span></div><div><br></div><div style=""><span style="font-size:16px">!   tprnfor = .true.</span></div><div style=""><span style="font-size:16px">    etot_conv_thr = 1.0E-8</span></div><div style=""><span style="font-size:16px">    forc_conv_thr = 1.0E-5</span></div><div style=""><span style="font-size:16px">!   nstep=400</span></div><div style=""><span style="font-size:16px">!   dt=5.D0</span></div><div style=""><span style="font-size:16px">    max_seconds =86000</span></div><div style=""><span style="font-size:16px">    outdir = '/scratch//my_scratch/tmp_AFM_84/'</span></div><div style=""><span style="font-size:16px">    pseudo_dir = '/home1/PSEUDO/'</span></div><div style=""><span style="font-size:16px">!    tefield=.true.,</span></div><div style=""><span style="font-size:16px">!    dipfield=.true.,</span></div><div style=""><span style="font-size:16px"><br></span></div><div style=""><span style="font-size:16px"> /</span></div><div style=""><span style="font-size:16px"> &system</span></div><div style=""><span style="font-size:16px">    ibrav=0,</span></div><div style=""><span style="font-size:16px">    celldm(1)=10.43601926</span></div><div style=""><span style="font-size:16px">!   celldm(2)=1.0,</span></div><div style=""><span style="font-size:16px">!    celldm(3)=5.4902631</span></div><div style=""><span style="font-size:16px">    nat=84,</span></div><div style=""><span style="font-size:16px">    ntyp=6,</span></div><div style=""><span style="font-size:16px">    ecutwfc =65.0,</span></div><div style=""><span style="font-size:16px">    ecutrho =640,</span></div><div style=""><span style="font-size:16px">    nspin = 2</span></div><div style=""><span style="font-size:16px">!    nosym=.true.</span></div><div style=""><span style="font-size:16px">     assume_isolated='esm'</span><br></div><div style=""><span style="font-size:16px">     esm_bc='bc2'</span></div><div style=""><span style="font-size:16px">     esm_w=9.45      ! (5 angstrom)</span></div><div style=""><span style="font-size:16px">     esm_nfit=4</span></div><div style=""><span style="font-size:16px">!    esm_efield=0.d0</span></div><div style=""><span style="font-size:16px">    starting_magnetization(1) = 0.0</span></div><div style=""><span style="font-size:16px">    starting_magnetization(2) = 0.0</span></div><div style=""><span style="font-size:16px">    starting_magnetization(3) = 0.5</span></div><div style=""><span style="font-size:16px">    starting_magnetization(4) =-0.5</span></div><div style=""><span style="font-size:16px">    occupations="smearing"</span></div><div style=""><span style="font-size:16px">    smearing="mv"</span></div><div style=""><span style="font-size:16px">    degauss=0.03</span></div><div style=""><span style="font-size:16px">    lda_plus_u = .true.</span></div><div style=""><span style="font-size:16px">    lda_plus_u_kind=0</span></div><div style=""><span style="font-size:16px">    Hubbard_U(1)= 1.d-10</span></div><div style=""><span style="font-size:16px">!   Hubbard_J(1,1)=1.0</span></div><div style=""><span style="font-size:16px">    Hubbard_U(2)= 1.d-10</span></div><div style=""><span style="font-size:16px">    Hubbard_U(3)= 1.d-10</span></div><div style=""><span style="font-size:16px">    Hubbard_U(4)= 1.d-10</span></div><div style=""><span style="font-size:16px">!   Hubbard_J(1,2)=1.0,</span></div><div style=""><span style="font-size:16px"><br></span></div><div style=""><span style="font-size:16px"> /</span></div><div style=""><span style="font-size:16px"> &electrons</span></div><div style=""><span style="font-size:16px">    mixing_mode = 'local-TF'</span></div><div style=""><span style="font-size:16px">!   diago_full_acc=.true.</span></div><div style=""><span style="font-size:16px">    electron_maxstep=110</span></div><div style=""><span style="font-size:16px">    mixing_beta = 0.3</span></div><div style=""><span style="font-size:16px">!   startingpot='file'</span></div><div style=""><span style="font-size:16px">    conv_thr =  1.0d-9</span></div><div style=""><span style="font-size:16px">    diagonalization="david"</span></div><div style=""><span style="font-size:16px"> /</span></div><div style=""><span style="font-size:16px">!&IONS</span></div><div style=""><span style="font-size:16px">!ion_dynamics='bfgs',</span></div><div style=""><span style="font-size:16px">/</span></div><div style=""><span style="font-size:16px">!&CELL</span></div><div style=""><span style="font-size:16px">! cell_dynamics='bfgs',</span></div><div style=""><span style="font-size:16px">! press=0.00,</span></div><div style=""><span style="font-size:16px">/</span></div><div style=""><span style="font-size:16px">CELL_PARAMETERS (alat)</span></div><div style=""><span style="font-size:16px">     1.000000   0.000000   0.000000</span></div><div style=""><span style="font-size:16px">     0.000000   1.000000   0.000000</span></div><div style=""><span style="font-size:16px">     0.000000   0.000000   8.025345273</span></div><div style="font-size:16px"><br></div></div><div style="font-size:16px">Kind Regards</div><div style="font-size:16px">Paresh Chandra Rout</div><div style="font-size:16px">Research Scholar</div><div style="font-size:16px">INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH, BHOPAL</div></div>