[Pw_forum] Esm bc2 SCF Convergence issue

[paresh rout]

Dear all,
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.

&control
    calculation = 'scf'
    restart_mode='from_scratch',
    wf_collect=.true.
    prefix='AFM'
!   tstress = .true.&control
    calculation = 'scf'
    restart_mode='from_scratch',
    wf_collect=.true.
    prefix='CRO-CMO-AFM'
!   tstress = .true.
!   tprnfor = .true.
    etot_conv_thr = 1.0E-8
    forc_conv_thr = 1.0E-5
!   nstep=400
!   dt=5.D0
    max_seconds =86000
    outdir = '/scratch/vardha/my_scratch/tmp_CRO-CMO_AFM_84/'
    pseudo_dir = '/home1/vardha/PSEUDO/'
!    tefield=.true.,
!    dipfield=.true.,

 /
 &system
    ibrav=0,
    celldm(1)=10.43601926
!   celldm(2)=1.0,
!    celldm(3)=5.4902631
    nat=84,
    ntyp=6,
    ecutwfc =65.0,
    ecutrho =640,
    nspin = 2
!    nosym=.true.
!    edir=3
!    eamp=0.00
!    emaxpos=0.82
!    eopreg =0.045
     assume_isolated='esm'
     esm_bc='bc2'
     esm_w=9.45                                 !If assume_isolated =
'esm', determines the position offset
     esm_nfit=4
!    esm_efield=0.d0
    starting_magnetization(1) = 0.0
    starting_magnetization(2) = 0.0
    starting_magnetization(3) = 0.5
    starting_magnetization(4) =-0.5
    occupations="smearing"
    smearing="mv"
    degauss=0.03
    lda_plus_u = .true.
    lda_plus_u_kind=0
    Hubbard_U(1)= 1.d-10
!   Hubbard_J(1,1)=1.0
    Hubbard_U(2)= 1.d-10
    Hubbard_U(3)= 1.d-10
    Hubbard_U(4)= 1.d-10
!   Hubbard_J(1,2)=1.0,

 /
 &electrons
    mixing_mode = 'local-TF'
!   diago_full_acc=.true.
    electron_maxstep=110
    mixing_beta = 0.3
!   startingpot='file'
    conv_thr =  1.0d-9
    diagonalization="david"
 /
!&IONS
!ion_dynamics='bfgs',
/
!&CELL
! cell_dynamics='bfgs',
! press=0.00,
/
CELL_PARAMETERS (alat)
     1.000000   0.000000   0.000000
     0.000000   1.000000   0.000000
     0.000000   0.000000   8.025345273

!   tprnfor = .true.
    etot_conv_thr = 1.0E-8
    forc_conv_thr = 1.0E-5
!   nstep=400
!   dt=5.D0
    max_seconds =86000
    outdir = '/scratch//my_scratch/tmp_AFM_84/'
    pseudo_dir = '/home1/PSEUDO/'
!    tefield=.true.,
!    dipfield=.true.,

 /
 &system
    ibrav=0,
    celldm(1)=10.43601926
!   celldm(2)=1.0,
!    celldm(3)=5.4902631
    nat=84,
    ntyp=6,
    ecutwfc =65.0,
    ecutrho =640,
    nspin = 2
!    nosym=.true.
     assume_isolated='esm'
     esm_bc='bc2'
     esm_w=9.45      ! (5 angstrom)
     esm_nfit=4
!    esm_efield=0.d0
    starting_magnetization(1) = 0.0
    starting_magnetization(2) = 0.0
    starting_magnetization(3) = 0.5
    starting_magnetization(4) =-0.5
    occupations="smearing"
    smearing="mv"
    degauss=0.03
    lda_plus_u = .true.
    lda_plus_u_kind=0
    Hubbard_U(1)= 1.d-10
!   Hubbard_J(1,1)=1.0
    Hubbard_U(2)= 1.d-10
    Hubbard_U(3)= 1.d-10
    Hubbard_U(4)= 1.d-10
!   Hubbard_J(1,2)=1.0,

 /
 &electrons
    mixing_mode = 'local-TF'
!   diago_full_acc=.true.
    electron_maxstep=110
    mixing_beta = 0.3
!   startingpot='file'
    conv_thr =  1.0d-9
    diagonalization="david"
 /
!&IONS
!ion_dynamics='bfgs',
/
!&CELL
! cell_dynamics='bfgs',
! press=0.00,
/
CELL_PARAMETERS (alat)
     1.000000   0.000000   0.000000
     0.000000   1.000000   0.000000
     0.000000   0.000000   8.025345273

Kind Regards
Paresh Chandra Rout
Research Scholar
INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH, BHOPAL
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