[Pw_forum] GaAs bandstructure tutorial?

["Masakatsu ITO(伊藤)"]

Dear all,

I've started using Quantum Espresso ver. 5.0.3
(5.0.2 + patch), and am trying to calculate
GaAs band structure. But I still don't get the right
band structure.

Actually I had searched for a tutorial about how
to calculate GaAs bands and to plot them, but
I couldn't find any good one. So if you know such
a tutorial or have a set of input files for it,
could you please send them to me?

Otherwise I'd be really grateful if you give me
any hints or advices about how to correct my failure.

As you see in the attached ps file, "gaas_bands.ps",
I plotted those bands along L - Gamma - X path and
guess that the Fermi level is around 7.0 eV.
It seems to me that the shape of heavy hole band is wrong.

I did this band calculation without spin orbit coupling
using the attached input files like the following.

$ pw.x < gaas.scf.david.in > gaas.scf.david.out
$ pw.x < gaas.bands.david.in > gaas.bands.david.out
$ bands.x < gaas.post.bands.in > gaas.post.bands.out
$ plotband.x < gaas.plotband.in > gaas.plotband.out

Thanks a lot in advance,
Masa

Masakatsu ITO 

Green Nanoelectronics Collaborative Research Center
National Institute of Advanced Industrial Science and Technology
(AIST)
West 7A, 16-1 Onogawa, Tsukuba, Ibaraki 305-8569, Japan
Tel: +81-29-849-1663 (The tel.number has changed since 29 Sep.)
E-mail: m-ito at aist.go.jp

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 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='gaas',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '/home/paulfons/espresso-5.0-GPU/pseudo/',
    outdir='./temp'
 /
 &system
    ibrav=  2, celldm(1) =10.734, nat=  2, ntyp= 2,
    ecutwfc =80.0,
    nspin = 1,
    input_dft = 'PBE'
 /
 &electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Ga  69.72 Ga.pbe-dn-kjpaw_psl.0.2.UPF
 As  74.92 As.pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS
 Ga 0.00 0.00 0.00
 As 0.25 0.25 0.25
K_POINTS {automatic}
6 6 6 1 1 1
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 &control
    calculation='bands'
    pseudo_dir = '/home/paulfons/espresso-5.0-GPU/pseudo/',
    outdir='./temp',
    prefix='gaas'
 /
 &system
    ibrav=  2, celldm(1) =10.734, nat=  2, ntyp= 2,
    ecutwfc =80.0, nbnd = 50,
    nspin = 1,
    input_dft = 'PBE'
 /
 &electrons
    diagonalization='david'
 /
ATOMIC_SPECIES
 Ga  69.72 Ga.pbe-dn-kjpaw_psl.0.2.UPF
 As  74.92 As.pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS
 Ga 0.00 0.00 0.00
 As 0.25 0.25 0.25
K_POINTS
50
  0.500000  0.500000  0.500000 1.0
  0.480000  0.480000  0.480000 1.0
  0.460000  0.460000  0.460000 1.0
  0.440000  0.440000  0.440000 1.0
  0.420000  0.420000  0.420000 1.0
  0.400000  0.400000  0.400000 1.0
  0.380000  0.380000  0.380000 1.0
  0.360000  0.360000  0.360000 1.0
  0.340000  0.340000  0.340000 1.0
  0.320000  0.320000  0.320000 1.0
  0.300000  0.300000  0.300000 1.0
  0.280000  0.280000  0.280000 1.0
  0.260000  0.260000  0.260000 1.0
  0.240000  0.240000  0.240000 1.0
  0.220000  0.220000  0.220000 1.0
  0.200000  0.200000  0.200000 1.0
  0.180000  0.180000  0.180000 1.0
  0.160000  0.160000  0.160000 1.0
  0.140000  0.140000  0.140000 1.0
  0.120000  0.120000  0.120000 1.0
  0.100000  0.100000  0.100000 1.0
  0.080000  0.080000  0.080000 1.0
  0.060000  0.060000  0.060000 1.0
  0.040000  0.040000  0.040000 1.0
  0.020000  0.020000  0.020000 1.0
  0.000000  0.000000  0.000000 1.0
  0.020000  0.000000  0.020000 1.0
  0.040000  0.000000  0.040000 1.0
  0.060000  0.000000  0.060000 1.0
  0.080000  0.000000  0.080000 1.0
  0.100000  0.000000  0.100000 1.0
  0.120000  0.000000  0.120000 1.0
  0.140000  0.000000  0.140000 1.0
  0.160000  0.000000  0.160000 1.0
  0.180000  0.000000  0.180000 1.0
  0.200000  0.000000  0.200000 1.0
  0.220000  0.000000  0.220000 1.0
  0.240000  0.000000  0.240000 1.0
  0.260000  0.000000  0.260000 1.0
  0.280000  0.000000  0.280000 1.0
  0.300000  0.000000  0.300000 1.0
  0.320000  0.000000  0.320000 1.0
  0.340000  0.000000  0.340000 1.0
  0.360000  0.000000  0.360000 1.0
  0.380000  0.000000  0.380000 1.0
  0.400000  0.000000  0.400000 1.0
  0.420000  0.000000  0.420000 1.0
  0.440000  0.000000  0.440000 1.0
  0.460000  0.000000  0.460000 1.0
  0.480000  0.000000  0.480000 1.0
  0.500000  0.000000  0.500000 1.0
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 &bands
    prefix  = 'gaas'
    outdir = './temp'
    filband = 'gaas_bands.dat'
    lsym=.true.,
 /

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gaas_bands.dat
-8.0, +15.0
gaas_bands.xmgr
gaas_bands.ps
0.0
1.0, 0.0