[Pw_forum] GGA not converge

[Axel Kohlmeyer]

On Wed, Nov 7, 2012 at 9:33 AM, Sakhrawi Taoufek <tsakhrawi at yahoo.com>wrote:

> Dear all
> i am calculating the lattice parameter for antiferromagnetic FeRh, it
> dosen't converge.
>

what about the energy for the individual data points?

are they converged w.r.t. basis set, k-point sampling
and so on? no point in worrying about a 'secondary'
property if the basic one is not properly computed.

axel.



> ###############################
> &control
>     prefix='FeRh_afm',
>     pseudo_dir = '***/',
>     outdir='***/'
>  /
>  &system
>     ibrav= 0,    celldm(1) =$alat,
>     nat=4,    ntyp=3,
>     ecutwfc = 20,
>     occupations='smearing',
>     smearing='mv',
>     degauss=0.02,
>     nspin=2,
>     starting_magnetization(1)= 0.3,
>     starting_magnetization(2)= -0.3,
>     starting_magnetization(3)=  0.0,
>   /
>   &electrons
> mixing_mode = 'plain' ,
> mixing_beta = 0.5,
> diagonalization = 'david' ,
> conv_thr = 1.0d-7,
> electron_maxstep=1000,
>  /
> CELL_PARAMETERS {cubic}
>    1.0000   0.0000   0.0000
>    0.0000   1.0000   0.0000
>    0.0000   0.0000   1.0000
> ATOMIC_SPECIES
>  Fe1 55.85    Fe.pbe-spn-rrkjus.UPF
>  Fe2 55.85    Fe.pbe-spn-rrkjus.UPF
>  Rh 102.91    Rh.pbe-spn-rrkjus.UPF
> ATOMIC_POSITIONS {crystal}
>    Fe1      0.00000000  0.00000000  0.00000000
>    Fe2      0.50000000  0.50000000  0.50000000
>    Rh       0.25000000  0.25000000  0.25000000
>    Rh       0.75000000  0.75000000  0.75000000
> K_POINTS {automatic}
>    10 10 10 1 1 1
> ###############################
> see the attached file please.
> any suggestion will be appraciated.
> --------------------------------
>
> Sakhraoui Taoufik
> Ph.D student
> Faculty of Sciences of Monastir
> Department of Physics
> L.M.C.N
> Monastir, Tunisia
> --------------------------------
>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.
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