[Pw_forum] SCF run not converging

[Максим Арсентьев]

Dear Lorenzo,

I have the same problem - cannot achieve SCF convergence. I use higher
ecutwfc = 39.0, ecutrho = 300 but not coverging.

Regards, Maxim Arsentev.

2016-12-09 12:52 GMT+04:00 Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
:

> Dear Sayan,
> it looks to me like your unit cell is too small, the atoms are all crumped
> together.  Please note that celldm(1) is specified in bohr atomic units.
>
> Also:
> 1. a cutoff of 30Ry is probably very small for BHS pseudopotentials
> 2. ecutrho=default (4*ecutwfc ) is probably not enough for all the
> ultrasoft
> pseudopotentials you are using
>
> I would recommend you first spend some time reproducin the single-element
> metal, and once you can correctly reproduce geometry, band structure,
> physical
> properties, you move to simulating the alloy.
>
> HTH
>
> On Friday, December 9, 2016 1:59:44 PM CET sayan chaudhuri wrote:
> > Hi,
> >    I am running QE self - consistently for my heusler alloy(Fe2TiSn)
> > system, where 25% of Sn were replaced by Sb. But after 800 iterations and
> > almost 3 hours of running also still it is not converged.
> > The code I am using is added bellow. Please tell me what is the source of
> > error.
> >
> > Thanking you,
> >    Sayan Chaudhuri
> >
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> > *&control    prefix='fts',    calculation  = 'scf',    verbosity =
> > 'low',    pseudo_dir   = '/home/ltp/Desktop/espresso-5.4.0/pseudo',
> > outdir       = './tmp', / &system    ibrav=2    celldm(1)=11.43,
> > nat=16,    ntyp=4,        nspin=2,    ecutwfc=30.0,
> > starting_magnetization(1) =  0.0,    starting_magnetization(2) =  0.0,
> > starting_magnetization(3) =  0.5,    starting_magnetization(3) =  0.0,
> > occupations='tetrahedra',    / &electrons    electron_maxstep = 3000,
> > diagonalization = 'david',    mixing_mode = 'plain',    conv_thr = 1e-8,
> > mixing_beta=0.1, /ATOMIC_SPECIES  Sb   121.76   Sb.pz-bhs.UPF  Sn
> > 118.71   Sn.pz-dn-rrkjus_psl.0.2.UPF  Fe   55.845   Fe.pz-sp-van_ak.UPF
> > Ti   47.867   Ti.pz-sp-van.UPFATOMIC_POSITIONS {crystal} Sb
> > 0.000000000         0.000000000         0.000000000 Sn
> > 0.000000000         0.500000000         0.500000000 Sn
> > 0.500000000         0.000000000         0.500000000 Sb
> > 0.500000000         0.500000000         0.000000000 Fe
> > 0.250000000         0.250000000         0.250000000 Fe
> > 0.750000000         0.750000000         0.750000000 Fe
> > 0.750000000         0.750000000         0.250000000 Fe
> > 0.250000000         0.250000000         0.750000000 Fe
> > 0.750000000         0.250000000         0.750000000 Fe
> > 0.250000000         0.750000000         0.250000000 Fe
> > 0.250000000         0.750000000         0.750000000 Fe
> > 0.750000000         0.250000000         0.250000000 Ti
> > 0.500000000         0.500000000         0.500000000 Ti
> > 0.500000000         0.000000000         0.000000000 Ti
> > 0.000000000         0.500000000         0.000000000 Ti
> > 0.000000000         0.000000000         0.500000000 K_POINTS {automatic}
> > 2 2 2 0 0 0*
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
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-- 
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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