[QE-users] ESM does not converge

[Antonio Crepaldi]

Dear All,

I'm computing a Cu slab with esm_bc='bc3' with total charge = -1. However,
whenever the charge is !=0 i cannot converge the scf. Here you can find my
input file

&CONTROL
>    calculation      = 'scf'
>    wf_collect       = .true.
>    nstep            = 1000
>    outdir           = './Cu_esm3/'
>    prefix           = 'Cu_esm3'
>    etot_conv_thr    = 0.0001
>    forc_conv_thr    = 0.001
>    pseudo_dir       = '/homel/acrepaldi/pseudo'
> /
> &SYSTEM
>    ibrav            = 4
>    ecutwfc          = 34
>    ecutrho          = 340
>    occupations      = 'smearing'
>    degauss          = 0.002
>    smearing         = 'gaussian'
>    ntyp             = 1
>    nat              = 7
>    celldm(3)        = 11.710490425008139
>    celldm(1)        = 4.841111
>    assume_isolated='esm',
>    esm_bc='bc3'
>    tot_charge = -1
> /
> &ELECTRONS
>    electron_maxstep = 200
>    conv_thr         = 1e-08
>    mixing_mode      = 'local-TF'
>    mixing_beta      = 0.2
> /
> ATOMIC_SPECIES
> Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF
>


> ATOMIC_POSITIONS angstrom
> Cu 0.0000000000 0.0000000000 -6.2637166039
> Cu 1.2809033158 0.7395306152 -4.1821166321
> Cu 0.0000000013 1.4790602298 -2.0948941353
> Cu 0.0000000000 0.0000000000 0.0009999887
> Cu 1.2809033158 0.7395306152 2.0968941353
> Cu 0.0000000013 1.4790602298 4.1841166096
> Cu 0.0000000000 0.0000000000 6.2657166039
>


> K_POINTS automatic
> 11 11 1  1 1 0


I do not understand where I am going wrong.
Thank you very much for your help.
Sincerely

Antonio Crepaldi-Lanza

--
Departmente of Physics "Aldo Moro"
University of Bari
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