3
$\begingroup$

so I'm carrying out the calculations for a glass structure, I've already calculated SCF, NSCF and DOS. However, I still need to calculate the Bands and I'm not very good at writing the scripts to run the account. If anyone here knows how to do it, or can suggest some material that teaches how to do this script, I would be very grateful. This is my .cif file:


#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1

_chemical_name_common                  ''
_cell_length_a                         4.713293
_cell_length_b                         4.713293
_cell_length_c                         11.997089
_cell_angle_alpha                      90.000000
_cell_angle_beta                       90.000000
_cell_angle_gamma                      120.000000
_cell_volume                           230.810423
_space_group_name_H-M_alt              'P 1'
_space_group_IT_number                 1

loop_
_space_group_symop_operation_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Si0         1.0     0.000000     0.000000     0.500000    Biso  1.000000 Si
   Si1         1.0     0.000000     0.000000     0.000000    Biso  1.000000 Si
   Ca2         1.0     0.666667     0.333333     0.379795    Biso  1.000000 Ca
   P3          1.0     0.333333     0.666667     0.620205    Biso  1.000000 P
   P4          1.0     0.333333     0.666667     0.879795    Biso  1.000000 P
   P5          1.0     0.666667     0.333333     0.120205    Biso  1.000000 P
   O6          1.0     0.265253     0.330328     0.586085    Biso  1.000000 O
   O7          1.0     0.669672     0.934925     0.586085    Biso  1.000000 O
   O8          1.0     0.734747     0.669672     0.086085    Biso  1.000000 O
   O9          1.0     0.330328     0.065075     0.413915    Biso  1.000000 O
   O10         1.0     0.666667     0.333333     0.250000    Biso  1.000000 O
   O11         1.0     0.934925     0.265253     0.086085    Biso  1.000000 O
   O12         1.0     0.669672     0.934925     0.913915    Biso  1.000000 O
   O13         1.0     0.934925     0.265253     0.413915    Biso  1.000000 O
   O14         1.0     0.065075     0.734747     0.586085    Biso  1.000000 O
   O15         1.0     0.330328     0.065075     0.086085    Biso  1.000000 O
   O16         1.0     0.265253     0.330328     0.913915    Biso  1.000000 O
   O17         1.0     0.065075     0.734747     0.913915    Biso  1.000000 O
   O18         1.0     0.734747     0.669672     0.413915    Biso  1.000000 O
   O19         1.0     0.333333     0.666667     0.750000    Biso  1.000000 O

This is my SCF input file:

&CONTROL
  title='Compound 4:bulk:(Si 2)(Ca)(P 3)(O 14):hP(4):P3 (143):primitive:230.81', 
  calculation='scf', 
  pseudo_dir='./', 
  outdir='./tmp', 
  verbosity='high',
  tprnfor=.true., 
  tstress=.true., 
  forc_conv_thr=1.0d-4, 
  nstep=100,
/
&SYSTEM
  ibrav= 0, nat= 20, ntyp= 4, 
  occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-2,
  ecutwfc = 50, ecutrho = 500,
/
&ELECTRONS
  conv_thr = 1.0d-8
  mixing_beta = 0.7d0
/

ATOMIC_SPECIES
Si     28.08550  Si.pbe-n-rrkjus_psl.1.0.0.UPF
Ca     40.07800  Ca.pbe-spn-rrkjus_psl.1.0.0.UPF
P      30.97376  P.pbe-n-rrkjus_psl.1.0.0.UPF
O      15.99940  O.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)
Si            0.0000000000        0.0000000000       -0.0157540426
O             0.3299136474        0.0545324986        0.0595401725
O             0.9454675014        0.2753811489        0.0595401725
O             0.7246188511        0.6700863526        0.0595401725
P             0.6666670000        0.3333330000        0.0987976560
O             0.6666670000        0.3333330000        0.2113501434
Ca            0.6666670000        0.3333330000        0.3706146451
O             0.1992673103       -0.1108239995        0.4380418511
O             1.1108239995        0.3100913098        0.4380418511
O             0.6899086902        0.8007326897        0.4380418511
Si           -0.0000000000       -0.0000000000        0.5320360071
O             0.2891646956        0.3289811702        0.6093561073
O             0.0398164747        0.7108353044        0.6093561073
O             0.6710188298        0.9601835253        0.6093561073
P             0.3333330000        0.6666670000        0.6406709519
O             0.3333330000        0.6666670000        0.7561974923
P             0.3333330000        0.6666670000        0.8748653332
O             0.2739498732        0.3264620877        0.9034691403
O             0.0525122146        0.7260501268        0.9034691403
O             0.6735379123        0.9474877854        0.9034691403
K_POINTS {automatic}
  6 6 2 0 0 0
$\endgroup$
3
  • 1
    $\begingroup$ Since you already calculated the SCF, please provide the input file. I can write a sample input file to calculate the band structure if you provide me with your SCF calculation details (i.e. the input file). Your CIF file is redundant here. Also please take a look at this google drive policy on MMSE. $\endgroup$ Commented Oct 27, 2023 at 1:00
  • $\begingroup$ About the material suggestions, if you want a video tutorial that shows how to obtain band structure, see video 3.4 and 3.5 of this YouTube playlist. If you want a article to read, follow this or this Using PWscf tutorial. They are different in their calculation routes (with or without NSCF step), post-processing tools (customized python script/plotband.x), etc. $\endgroup$ Commented Oct 27, 2023 at 1:10
  • $\begingroup$ My SCF file can be found at this link for reading drive.google.com/file/d/1f0-LdUdd7Obr9HhrWowmKhzAnLpcHPQI/… $\endgroup$ Commented Oct 28, 2023 at 1:45

1 Answer 1

2
$\begingroup$

The path I follow in this answer is to first getting the ground state using an SCF calculation, then performing an NSCF (calculation='bands') run using appropriate k-path, then bands.x post-processing, and lastly plotting the results using plotband.x. Since you already performed an SCF calculation, let's start from step 2.

You need to create an input file with the same prefix and with k-point according to your structure. I generated the k-path from the given CIF file using SeeK-path tool. The suggested K-path is: Γ—M—K—Γ—A—L—H—A|L—M|H—K—H2. You can use that tool to get further information. Based on the SCF input file you provided, use the first input file provided at the end as your NSCF input. Run your pw.x executables using that input file depending on the system where you will run.

After that, use the second input file provided at the end to do the post-processing. Run your bands.x executable using this input file. Now, you can plot your output using xmgr/gnuplot/plotband.x/your customized python code. If you want to use plotband.x, you can simply run that command interactively in the command line and follow the prompt. Otherwise you can use customized python script. One example of such script can be found here.

First input file:

&CONTROL
  title='Compound 4:bulk:(Si 2)(Ca)(P 3)(O 14):hP(4):P3 (143):primitive:230.81', 
  calculation='bands', 
  pseudo_dir='./', 
  outdir='./tmp', 
  verbosity='high'
/
&SYSTEM
  ibrav= 0, nat= 20, ntyp= 4, 
  occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-2,
  ecutwfc = 50, ecutrho = 500,
/
&ELECTRONS
  conv_thr = 1.0d-8
  mixing_beta = 0.7d0
/

ATOMIC_SPECIES
Si     28.08550  Si.pbe-n-rrkjus_psl.1.0.0.UPF
Ca     40.07800  Ca.pbe-spn-rrkjus_psl.1.0.0.UPF
P      30.97376  P.pbe-n-rrkjus_psl.1.0.0.UPF
O      15.99940  O.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)
Si            0.0000000000        0.0000000000       -0.0157540426
O             0.3299136474        0.0545324986        0.0595401725
O             0.9454675014        0.2753811489        0.0595401725
O             0.7246188511        0.6700863526        0.0595401725
P             0.6666670000        0.3333330000        0.0987976560
O             0.6666670000        0.3333330000        0.2113501434
Ca            0.6666670000        0.3333330000        0.3706146451
O             0.1992673103       -0.1108239995        0.4380418511
O             1.1108239995        0.3100913098        0.4380418511
O             0.6899086902        0.8007326897        0.4380418511
Si           -0.0000000000       -0.0000000000        0.5320360071
O             0.2891646956        0.3289811702        0.6093561073
O             0.0398164747        0.7108353044        0.6093561073
O             0.6710188298        0.9601835253        0.6093561073
P             0.3333330000        0.6666670000        0.6406709519
O             0.3333330000        0.6666670000        0.7561974923
P             0.3333330000        0.6666670000        0.8748653332
O             0.2739498732        0.3264620877        0.9034691403
O             0.0525122146        0.7260501268        0.9034691403
O             0.6735379123        0.9474877854        0.9034691403

K_POINTS crystal
394
    0.0000000000     0.0000000000     0.0000000000 1
    0.0172413793     0.0000000000     0.0000000000 1
    0.0344827586     0.0000000000     0.0000000000 1
    0.0517241379     0.0000000000     0.0000000000 1
    0.0689655172     0.0000000000     0.0000000000 1
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    0.4137931034     0.0000000000     0.0000000000 1
    0.4310344828     0.0000000000     0.0000000000 1
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    0.3750000000     0.2500000000     0.5000000000 1
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    0.3235294118     0.3235294118     0.5000000000 1
    0.3137254902     0.3137254902     0.5000000000 1
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    0.2941176471     0.2941176471     0.5000000000 1
    0.2843137255     0.2843137255     0.5000000000 1
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    0.2156862745     0.2156862745     0.5000000000 1
    0.2058823529     0.2058823529     0.5000000000 1
    0.1960784314     0.1960784314     0.5000000000 1
    0.1862745098     0.1862745098     0.5000000000 1
    0.1764705882     0.1764705882     0.5000000000 1
    0.1666666667     0.1666666667     0.5000000000 1
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    0.1470588235     0.1470588235     0.5000000000 1
    0.1372549020     0.1372549020     0.5000000000 1
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    0.1078431373     0.1078431373     0.5000000000 1
    0.0980392157     0.0980392157     0.5000000000 1
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    0.0588235294     0.0588235294     0.5000000000 1
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    0.0000000000     0.0000000000     0.0000000000 1
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   -0.0344827586     0.0000000000     0.0000000000 1
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   -0.1034482759     0.0000000000     0.0000000000 1
   -0.1206896552     0.0000000000     0.0000000000 1
   -0.1379310345     0.0000000000     0.0000000000 1
   -0.1551724138     0.0000000000     0.0000000000 1
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   -0.1896551724     0.0000000000     0.0000000000 1
   -0.2068965517     0.0000000000     0.0000000000 1
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   -0.3333333333    -0.3333333333    -0.4444444444 1
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   -0.3333333333    -0.3333333333    -0.3333333333 1
   -0.3333333333    -0.3333333333    -0.2777777778 1
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CELL_PARAMETERS angstrom
    4.7132930000     0.0000000000     0.0000000000
   -2.3566465000     4.0818314735     0.0000000000
    0.0000000000     0.0000000000    11.9970890000

Second input file:

&BANDS
    outdir='./tmp'
    filband='MyBandsData'
/
$\endgroup$
0

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