QE_tutorial/Au のバックアップ(No.1) - 第一原理分子動力学プログラム STATE Senri Wiki

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QE_tutorial/Au へ行く。
- 1 (2019-01-09 (水) 09:25:18)
- 2 (2019-01-09 (水) 11:58:46)
- 3 (2019-01-31 (木) 00:00:08)
- 4 (2019-02-04 (月) 13:06:33)
- 5 (2019-11-28 (木) 12:19:14)
- 6 (2019-12-03 (火) 17:20:49)
- 7 (2023-01-23 (月) 11:56:57)

Gold †

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 †

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