[Pw_forum] Job not converging

[Elliot Menkah]

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