[Pw_forum] B_field per Rydberg
Mems Aghaee
mems_aghaee at yahoo.com
Mon Nov 28 20:42:13 CET 2016
Hiplz look at the end of my scf.out:why magnetic field is per Rydberg?and how can i convert that to Tesla?.....total energy = -253.04759495 Ry
Harris-Foulkes estimate = -253.04758781 Ry
estimated scf accuracy < 0.00000452 RyThe total energy is the sum of the following terms:one-electron contribution = -127.46773250 Ry
hartree contribution = 72.38794581 Ry
xc contribution = -27.02379306 Ry
ewald contribution = -170.94380974 Ry
smearing contrib. (-TS) = -0.00020546 Rytotal magnetization = 5.00 Bohr mag/cell
absolute magnetization = 5.00 Bohr mag/cell
Magnetic field = 0.3285968 Ry????????????????????????????????????????convergence has been achieved in 6 iterations.....
and my scf.in:
&CONTROL
calculation = "scf",
prefix = "Fe",
pseudo_dir = "./",
outdir = "./TMP",
/
&SYSTEM
ibrav = 3,
celldm(1) = 5.45,
constrained_magnetization = "total",
nspin=2,
fixed_magnetization (3) = 5,
nat = 1,
ntyp = 1,
ecutwfc = 28,
ecutrho = 300,
starting_magnetization(1)=0.5
occupations='smearing'
smearing='mp'
degauss=0.015
lambda=1
/
&ELECTRONS
conv_thr = 1.D-5,
mixing_beta = 0.3D0,
/
&IONS
/
ATOMIC_SPECIES
Fe 55.845 Fe.pbe-sp-van_ak.UPF
ATOMIC_POSITIONS (angstrom)
Fe 0.000000000 0.000000000 0.0
K_POINTS automatic
7 7 7 1 1 1
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