In the first case, lattice parameter alat = the value of celldm(1); in the second case, alat = length of the first cell vector ("a" in crystallography). There is a factor sqrt(3) difference.
The "atomic magnetization" (whatever it means) is computed by integrating over a sphere whose radius is a fixed fraction of the lattice parameter (look for r_m in the output). So the two magnetizations differ even if everything else is the same Paolo On Sat, Sep 3, 2016 at 5:19 AM, Yi Wang <wangw...@gmail.com> wrote: > Hi, dear developers, > > I'm using PW v5.4 to do some calculation, I found the population analysis > printed during scf calculation has a strange behavior depending on the > settings of cell_parameter. > > bellowing is the input where I found the strange thing: > as you may see, here, I use celldm(1) and alat to control the cell > parameters. I got a m=1.36 in this case. > If I change the cell parameters in the form of "CELL_PARAMETERS bohr", I > got m=1.96. > In both cases, the "total magnetization" is 1.96 (the cutoff is not > converged for the potential, but anyway, potentials and cutoffs are > irrelevant, I've checked both of them) > The geometry is essentially the same, but the analysis is very different, > energy, "total" and "absolute" magnetizations are not affected, of course. > > May I also ask is the analysis printed during scf is the Mulliken analysis? > > > &control > calculation = 'scf' , > prefix = 'pwscf' , > outdir = './tempfft/' , > pseudo_dir = './' , > restart_mode = from_scratch , > disk_io= 'none' > / > &system > ibrav = 0 , > ecutwfc = 80 , > occupations = 'tetrahedra' , > nspin=2, > nbnd= 18 , > nat = 1 , > ntyp = 1 , > use_all_frac=.TRUE. > celldm(1)=2.7120201830, > starting_magnetization( 1 )= 0.26, > / > &electrons > conv_thr = 1d-12 , > diagonalization = 'david' , > mixing_mode = 'plain' , > startingpot = 'atomic' , > startingwfc = 'atomic+random' , > mixing_beta = 0.12 , > mixing_ndim = 10, > / > CELL_PARAMETERS alat > -1 1 1 > 1 -1 1 > 1 1 -1 > ATOMIC_SPECIES > Fe 55.845 Fe.gth.upf > ATOMIC_POSITIONS bohr > Fe 0 0 0 > K_POINTS automatic > 20 20 20 0 0 0 > > > Thanks for your attention. > > Yi Wang > > -- > Yi Wang > Ph.D candidate at Nanjing University of Science and Technology > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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