[Pw_forum] Esm bc2 SCF Convergence issue

[Minoru Otani]

Dear Paresh,

Basically, the ESM method is completely independent with spin polarization and
LDA+U, you can probably use those switches with the ESM. 

Since the convergence problem with the ESM is frequently coming from the atomic 
position. Could you attach the whole input file? 

Best regards,
Minoru

-------------------------------------------------------------
 Minoru Otani
 Nanomaterials Research Institute (NRI),
 National Institute of Advanced Industrial
 Science and Technology (AIST)
 e-mail：minoru.otani at aist.go.jp
 Phone : +81-29-861-5202
-------------------------------------------------------------

On Oct 9, 2015, at 9:27 PM, paresh rout <paresh.rout88 at gmail.com> wrote:

> 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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