[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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