[Pw_forum] Job not converging

[Giovanni Cantele]

Do you want to superimpose a total magnetisation value or you want the system to converge to the
ground state magnetization? In the latter case, you can specify the starting_magnetization and allow pw.x
to calculate the magnetisation by itself.

I cannot understand where your value of tot_magnetization comes from. Indeed, Ni should have 10 valence electrons
(2 s and 8 d), so even considering (that is not possible) all unpaired electrons you have at most 10*4 = 40, so how 96 is
set up?

Giovanni


> On 31 May 2016, at 12:52, Elliot Menkah <elliotsmenkah at yahoo.com> wrote:
> 
> Hello Everyone,
> 
> I'm relaxing a ni-slab of 48 atoms and it not converging with the
> default electron_maxstep of 100. I increased it to 500 and its still not
> converging.
> 
> I then decided to change my smearing from mp to gaussian at a degauss of
> 0.05 with tot_magnetization of 96 on the basic unit, the bulk, before i
> transfer the parameters to the bigger job(the slab), and I get the error
> below:
> ------------------------------------
> task #         2
>     from setup : error #         1
>     too few spin up bands
> ------------------------------------
> 
> When I increased the bands, I got the error below
> 
> ------------------------------------------------------------------
> task #         4
>     from efermig : error #         1
>     internal error, cannot bracket Ef
> ------------------------------------------------------------------
> 
> 
> Can anyone please point me in the right direction. How do you use total
> magnetization? What informs on the number to set for tot_magnetization?
> Below is a copy of the input file please:
> 
> &CONTROL
>       title = 'Ni-ferro-mag-revPBE' ,
>       calculation = 'vc-relax' ,
>       restart_mode = 'from_scratch' ,
>       outdir = './temp' ,
>       pseudo_dir = '/home/eliot/pseudo' ,
>       prefix = 'Ni-ferromag-revPBE',
>       tstress = .true. ,
>       tprnfor = .true. ,
>       disk_io = 'low',
>       wf_collect = .true.
>       max_seconds = 84000,
> /
> &SYSTEM
>       ibrav = 0,
>       celldm(1) = 1.8897259,
>       nat = 4,
>       ntyp = 1,
>       ecutwfc = 35,
>       ecutrho = 350,
>       occupations='smearing',
>       smearing='gaussian',
>       degauss=0.05,
>       nbnd=100,
>       nspin=2,
>       tot_magnetization=96,
>       vdw_corr='grimme-d2'
>       london_s6 = 1.25
>       london_rcut = 12
> /
> &ELECTRONS
>        conv_thr = 1.0D-8,
>        mixing_beta = 0.2,
> /
> &IONS
>       ion_dynamics = 'bfgs' ,
> /
> &CELL
>               cell_dynamics = 'bfgs' ,
> /
> CELL_PARAMETERS {cubic}
>    3.5227000000    0.0000000000    0.0000000000
>    0.0000000000    3.5227000000    0.0000000000
>    0.0000000000    0.0000000000    3.5227000000
> ATOMIC_SPECIES
>        Ni1 58.6934   Ni.revpbe-n-rrkjus.UPF
> ATOMIC_POSITIONS (alat)
>       Ni1       1.7691699470     1.7691699470     0.0000000000
>       Ni1       0.0000000000     0.0000000000     0.0000000000
>       Ni1       1.7691699470     0.0000000000     1.7691699470
>       Ni1       0.0000000000     1.7691699470     1.7691699470
> K_POINTS automatic
> 6 6 6   0 0 0
> 
> Thank you,
> Kind Regards,
> Elliot.
> 
> -- 
> Elliot S. Menkah, AMRSC
> Research Student - Computational Chemistry/ Computational Material Science
> Theoretical and Computational Chemistry Lab.
> Dept. of Chemistry
> Kwame Nkrumah University of Sci. and Tech.
> Kumasi
> Ghana
> 
> Tel: +233 243-055-717
> 
> Alt Email: esmenkah at knust.edu.gh
>           elliotsmenkah at gmail.com
>           elliotsmenkah at hotmail.com
> 
> 
> 
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele