[Pw_forum] GaAs bandstructure tutorial?

"Masakatsu ITO(伊藤)" m-ito at aist.go.jp
Wed Mar 12 03:11:13 CET 2014 

Dear Filippo,

Thank you for you prompt reply.

> it seems you are using QE-GPU. The program itself is not entirely bug-free and I am personally work as much as I can to find any possible issue.
>
> Did you try running using the standard CPU-only package?

Yes, I used the CPU-only package. But I forgot to modify my input
files which pointed to the pseudo potential directory in QE-GPU. So
I've made it sure that my input files points to the directory in
the standard CPU-only package (5.0.2 + patch), which contains
the pseudo potential files for Ga and As.

http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ga.pbe-dn-kjpaw_psl.0.2.UPF
http://www.quantum-espresso.org/wp-content/uploads/upf_files/As.pbe-n-kjpaw_psl.0.2.UPF

But the resultant band structure plot remains wrong,
as you see in the attached post script file, "gaas_bands.ps".
So I'd be very grateful if you or anybody give me further hints
or advices about possible mistakes in my input files,
which I also attach in this message.

with my best regards,
Masa

ps.

> 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

Masakatsu ITO

Green Nanoelectronics Collaborative Research Center
National Institute of Advanced Industrial Science and Technology
(AIST)



(3/11/14, 9:17 PM), Filippo Spiga wrote:
> Dear Masa,
>
> On Mar 11, 2014, at 11:47 AM, Masakatsu ITO(伊藤) <m-ito at aist.go.jp> wrote:
>> 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.
> from the input files you provided it seems you are using QE-GPU. The program itself is not entirely bug-free and I am personally work as much as I can to find any possible issue.
>
> Did you try running using the standard CPU-only package?
>
> Cheers,
> F
>
> --
> Mr. Filippo SPIGA, M.Sc.
> http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga
>
> «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
>
> *****
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>
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 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='gaas',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '/home/mito/espresso-5.0.2/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
-------------- next part --------------
 &control
    calculation='bands'
    pseudo_dir = '/home/mito/espresso-5.0.2/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
-------------- next part --------------
 &bands
    prefix  = 'gaas'
    outdir = './temp'
    filband = 'gaas_bands.dat'
    lsym=.true.,
 /

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

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