[Pw_forum] strange population analysis result, in PW v 5.4

[Yi Wang]

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