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Ivan Carnimeo 2022-01-12 17:45:58 +01:00
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5
PP/examples/README
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@ -93,4 +93,9 @@ exx_scf_bands_example:
using hybrid HSE functional, including zero-weight dummy k-points. in the scf
calculation.
exx_interpolated_bands_example:
Here it is shown how to use pw.x and band_interpolation.x to calculate the
band structure of Silicon using PBE and hybrid PBE0 functionals, and
interpolating the band energies at the uniform Monkhorst-Pack grid of one scf
calculation.

20
PP/examples/exx_interpolated_bands_example/dft.all.in Normal file
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&control
calculation = 'scf'
/
&system
ibrav=2, celldm(1) =10.20,
nat=2, ntyp=1,
ecutwfc=20.0,
input_dft='pbe',
nbnd = 8,
nosym=.true.
/
&electrons
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF
ATOMIC_POSITIONS (alat)
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS (automatic)
12 12 12 0 0 0

21
PP/examples/exx_interpolated_bands_example/exx.all.in Normal file
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@ -0,0 +1,21 @@
&control
calculation = 'scf'
verbosity='high'
pseudo_dir='/home/ivan/pseudo/',
/
&system
ibrav=2, celldm(1) =10.20,
nat=2, ntyp=1,
ecutwfc=20.0,
input_dft='pbe0',
nbnd = 8,
/
&electrons
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF
ATOMIC_POSITIONS (alat)
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS (automatic)
8 8 8 1 1 1

22
PP/examples/exx_interpolated_bands_example/exx.occ.in Normal file
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@ -0,0 +1,22 @@
&control
calculation = 'scf'
verbosity='high'
pseudo_dir='/home/ivan/pseudo/',
/
&system
ibrav=2, celldm(1) =10.20,
nat=2, ntyp=1,
ecutwfc=20.0,
input_dft='pbe0',
nbnd = 4,
n_proj = 4
/
&electrons
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF
ATOMIC_POSITIONS (alat)
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS (automatic)
8 8 8 1 1 1

21
PP/examples/exx_interpolated_bands_example/exx.virt.in Normal file
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@ -0,0 +1,21 @@
&control
calculation = 'bands'
verbosity='high'
/
&system
ibrav=2, celldm(1) =10.20,
nat=2, ntyp=1,
ecutwfc=20.0,
nbnd=8,
n_proj=4
input_dft='pbe0',
/
&electrons
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF
ATOMIC_POSITIONS (alat)
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS (automatic)
8 8 8 1 1 1

41
PP/examples/exx_interpolated_bands_example/fourier-diff.dat Normal file
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@ -0,0 +1,41 @@
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PP/examples/exx_interpolated_bands_example/fourier.dat Normal file
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@ -0,0 +1,41 @@
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PP/examples/exx_interpolated_bands_example/idw-sphere.dat Normal file
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41
PP/examples/exx_interpolated_bands_example/idw.dat Normal file
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1.720977 -3.440176 -0.243745 3.972523 4.744098 8.421988 9.922154 10.501275 13.821485
1.782214 -3.480996 -0.397609 4.362568 4.886261 8.292903 9.803032 10.137214 14.012407
1.843451 -3.454768 -0.619648 4.787666 4.984193 8.064445 9.703305 9.822830 14.120122
1.904689 -3.418126 -0.756511 5.016647 5.024339 7.908068 9.669793 9.675088 14.130026
1.965926 -3.416147 -0.762661 5.026075 5.026080 7.900916 9.668929 9.668930 14.129757
2.052528 -3.726421 -0.293080 5.053197 5.067249 7.963209 9.715996 9.726222 14.198072
2.139131 -3.759277 -0.249397 5.075457 5.075684 7.954812 9.720930 9.721129 14.205991
2.225733 -4.388301 0.893046 5.226692 5.226950 8.118242 9.828657 9.828847 14.229287
2.312336 -4.437897 1.021141 5.230907 5.245506 8.153615 9.824852 9.839540 14.110277
2.398939 -4.972154 2.313903 5.471867 5.471872 8.377226 9.817433 9.817436 13.255299
2.485541 -5.371718 3.727176 5.739405 5.756279 8.672010 9.538818 9.553228 11.917426
2.572144 -5.414564 3.869260 5.785941 5.786170 8.692321 9.514025 9.514185 11.800987
2.658746 -5.688210 5.389582 6.093370 6.093560 8.926237 9.072569 9.072650 10.399883
2.745349 -5.693389 5.451100 6.096886 6.100244 8.917074 9.061904 9.063412 10.355378
2.831951 -5.780601 6.237237 6.237241 6.237244 8.859099 8.859101 8.859105 9.766230

16
PP/examples/exx_interpolated_bands_example/input_fourier Normal file
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@ -0,0 +1,16 @@
Method
fourier
User-given star functions
1
0.5 0.5 0.5
Interpolation parameters
NMax 7
NC 3
C(:) 1.0d0 0.5d0 0.25d0
K_POINTS tpiba_b
5
0.00 0.00 0.00 10
1.00 0.00 0.00 10
1.00 0.25 0.25 10
0.50 0.50 0.50 10
0.00 0.00 0.00 2

16
PP/examples/exx_interpolated_bands_example/input_fourier-diff Normal file
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@ -0,0 +1,16 @@
Method
fourier-diff
User-given star functions
1
0.5 0.5 0.5
Interpolation parameters
NMax 7
NC 3
C(:) 1.0d0 0.5d0 0.25d0
K_POINTS tpiba_b
5
0.00 0.00 0.00 10
1.00 0.00 0.00 10
1.00 0.25 0.25 10
0.50 0.50 0.50 10
0.00 0.00 0.00 2

11
PP/examples/exx_interpolated_bands_example/input_idw Normal file
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@ -0,0 +1,11 @@
Method
idw
Interpolation parameters
6
K_POINTS tpiba_b
5
0.00 0.00 0.00 10
1.00 0.00 0.00 10
1.00 0.25 0.25 10
0.50 0.50 0.50 10
0.00 0.00 0.00 2

11
PP/examples/exx_interpolated_bands_example/input_idw-sphere Normal file
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@ -0,0 +1,11 @@
Method
idw-sphere
Interpolation parameters
2 4.0d0
K_POINTS tpiba_b
5
0.00 0.00 0.00 10
1.00 0.00 0.00 10
1.00 0.25 0.25 10
0.50 0.50 0.50 10
0.00 0.00 0.00 2