- 追加された行はこの色です。
- 削除された行はこの色です。
*Gold [#td942d5e]
In this tutorial how to draw a band structure is described by taking gold (Au) in the face centered cubic structure as an example
** SCF calculation [#da30a099]
First, perform an SCF calculation to get the charge density.~
-Input file: au_scf.in
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '/home/ikutaro/QE/pseudo/'
outdir='./tmp'
prefix='au'
tprnfor = .true.
tstress = .true.
forc_conv_thr = 1.d-4
nstep=10000
/
&system
ibrav = 2
A = 4.00
!A = 4.079
nat = 1
ntyp = 1
ecutwfc = 40.0
ecutrho = 400.0
occupations='smearing'
smearing='mp'
degauss=0.01
nbnd=24
!input_dft='vdW-DF2-B86R'
!assume_isolated = 'esm', esm_bc='bc1'
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-12
mixing_beta = 0.1
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Au 0.0000 au_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
Au 0.000000000000 0.000000000000 0.00000000000
K_POINTS (automatic)
16 16 16 0 0 0