Скачать или смотреть BandUP (PWscf, unfolding, step1)

BandUP

0) cd $HOME/band_unfolding-master/tutorial/Quantum_ESPRESSO/
cd upf_files
(put pseudopotentials in upf_files)
cd ..
1) cd example_2_bulk_Si
2) cd step_1*
cif2cell -p pwscf --setup-all --print-symmetry-operations --pwscf-alat-units --pwscf-pseudostring=.pbe-spn-kjpaw_psl.­1.0.0.UPF --supercell=[2,2,2] -f case.cif
(or
cif2cell -p pwscf --setup-all --print-symmetry-operations --pwscf-atomic-units --pwscf-pseudostring=.pbe-spn-kjpaw_psl.­1.0.0.UPF --supercell=[2,2,2] -f case.cif )

gedit bulk_Si_pwscf.in
-----
&CONTROL
title = 'Bulk Silicon',
prefix = 'bulk_Si_exmpl2_BandUP',
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
disk_io = 'low'
wf_collect = .TRUE.,
/
&SYSTEM
ibrav = 0,
A = 5.3195789715,
nat = 12,
ntyp = 3,
ecutwfc = 50 ,
ecutrho = 400 ,
smearing = 'marzari-vanderbilt',
occupations = 'tetrahedra',
/
&ELECTRONS
conv_thr = 1.0d-6 ,
/
-----

gedit job.sh
----
pwscf=$HOME/espresso-5.4.0/bin/pw.x
----
mpirun -np 4 $pwscf -input bulk_Si_pwscf.in (larger than symbol) pwscf.out
or
$pwscf -input bulk_Si_pwscf.in (larger than symbol) pwscf.out
----

./job.sh
cd ..
3) cd step_2*
cd input_files
gedit prim_cell_lattice.in
(In FCC case, lattice constant = SC/2)
gedit supercell_lattice.in
(copy vectors to superce_lattie.in)
cd ..
gedit get*
----
bandup_folder="${HOME}/band_unfolding-master"
----
./get*
cd input_files
copy KPOINTS_supercell.out
cd ..
-----
What to do with the gerenated "KPOINTS_supercell.out" file:
Copy the number of SC-Kpts, as well as their coordinates, and
paste them into Quantum espresso's ".in" file in the step #3.
Remember to use "K_POINTS crystal" in that ".in" file!

modify top of "KPOINTS_supercell.out" like following
---before
70
Reciprocal (fractional) coords. w.r.t. the SCRL vectors:
-0.50000 -0.50000 -0.50000
0.47727 0.47727 0.47727
...
---after
70
-0.50000 -0.50000 -0.50000
0.47727 0.47727 0.47727
...
---
-----
4) cd step_3*
cp ../step_1*/bulk_Si_pwscf.in bulk_si_pwscf_bands.in
gedit bulk_si_pwscf_bands.in
-----
&control
calculation = 'bands',
restart_mode = 'restart',
disk_io = 'default',
/
&system
smearing = 'gaussian',
occupations = 'smearing',
degauss = 0.005,
/
-----

past bulk_Si* and remove "Reciprocal (fractional) coords. w.r.t. the SCRL vectors:" line
gedit job.sh
----
pwscf=$HOME/espresso-5.4.0/bin/pw.x
----
mpirun -np 4 $pwscf -input bulk_Si_pwscf_bands.in (larger than symbol) pwscf_bands.out
or
$pwscf -input bulk_Si_pwscf_bands.in (larger than symbol) pwscf_bands.out
----
./job.sh
cd ..
5) cd step_4*
gedit run_BandUP_and_plot.sh
----
bandup_folder="${HOME}/band_unfolding-master"
----

if you failed, you need to remove linked files.