[Pw_forum] SCF doesn't converge in charged supercell

[Franco Bonafé]

Hi Feng,
It is non magnetic. I am using spin polarization because I am expecting
localized states in the surface. The electronic structure of the the first
scf calculation doesn't converge and by grep of total energy I don't really
see any sign of convergence. Can it be just an issue with the k-points or
is there anything else that is precluding convergence?
Thanks.
Franco.



2013/6/4 <feng.zimin at ireq.ca>

> **
> Hi Franco,
> A few questions. Is it an antiferro system? Why do you think you need spin
> polarization for relaxation? Why do you shift the K points?  Is it
> electronic structure or the atomic positions that are not converged? Are
> there any signs of convergence from the output?
> fzm
>
>  ------------------------------
> *De :* pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] *De
> la part de* Franco Bonafé
> *Envoyé :* 4 juin 2013 13:45
> *À :* PWSCF Forum
> *Objet :* [Pw_forum] SCF doesn't converge in charged supercell
>
>  Hi to all,
> I am trying to perform a relaxation in a charged cell and it reaches the
> maximun number of steps and doesn't achieve convergence.
> What am I doing wrong?
> Thanks in advance.
> Franco.
>
> Input script:
>
>  &CONTROL
>                  calculation = 'relax' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = '/home/tmp' ,
>                   pseudo_dir = '/home/pseudo/' ,
>                       prefix = 'anath2oLi ,
>                etot_conv_thr = 1.0D-3 ,
>                forc_conv_thr = 1.0D-2 ,
>  /
>  &SYSTEM
>                        ibrav = 0,
>                    celldm(1) = 19.3262367 ,
>                          nat = 73 ,
>                         ntyp = 4 ,
>                      ecutwfc = 30. ,
>                      ecutrho = 300. ,
>                   tot_charge = 1.000000,
>                  occupations = 'smearing' ,
>                      degauss = 0.03 ,
>                     smearing = 'methfessel-paxton' ,
>                        nspin = 2 ,
>            tot_magnetization = 0,
>  /
>  &ELECTRONS
>                     conv_thr = 1.0d-6 ,
>                  mixing_mode = 'local-TF' ,
>                  mixing_beta = 0.7 ,
>              diagonalization = 'david' ,
>  /
>  &IONS
>                 ion_dynamics = 'bfgs' ,
>  /
> CELL_PARAMETERS alat
>      1.010387266    0.000000000    0.000000000
>      0.000000000    0.709834502    0.000000000
>      0.000000000    0.000000000    2.151168486
> ATOMIC_SPECIES
>     O   15.99940  O.pbe-van_ak.UPF
>    Ti   47.86700  Ti.pbe-sp-van_ak.UPF
>     H    1.00794  H.pbe-van_ak.UPF
>    Li    6.94100  Li.pbe-s-van_ak.UPF
> ATOMIC_POSITIONS angstrom
> ...
> K_POINTS automatic
>   1 1 1   1 1 1
>
>
> --
>  Franco P. Bonafé
>  *Chemistry Student*
> *Undergrad Research Assistant*
> *Department of Math & Physics*
> *National University of Córdoba*
> *Argentina*
> *
> *
> *+57 9 0351 15 5472791*
> *fbonafe at fcq.unc.edu.ar*
>
> _______________________________________________
> Pw_forum mailing list
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>



-- 
Franco P. Bonafé
*Chemistry Student*
*Undergrad Research Assistant*
*Department of Math & Physics*
*National University of Córdoba*
*Argentina*
*
*
*+57 9 0351 15 5472791*
*fbonafe at fcq.unc.edu.ar*
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