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 <elliotsmen...@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: esmen...@knust.edu.gh > elliotsmen...@gmail.com > elliotsmen...@hotmail.com > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- 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.cant...@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 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum