Adding DAY1_W90 directory

2022_05_Trieste/DAY1_W90/README.md

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+# Wannier90 hands-on of 2022 Wannier School, ICTP, Trieste 16th May 2022
+# Arash Mostofi (Imperial College London) and Jonathan Yates (University of Oxford)
+#
+# Based on a tutorial given by Junfeng Qiao, Giovanni Pizzi and Nicola Marzari for the Wannier90 hands-on of 2021 Virtual School on Electron-Phonon Physics and the EPW code, 14th June 2021 (https://github.com/wannier-developers/wannier-tutorials/tree/master/2021_06_EPW)
+
+This folder contains the material used for the Wannier90 hands-on sessions for Day 1 of the
+"[Wannier 2022 Summer School, 16-20 May 2022, ICTP, Trieste](https://indico.ictp.it/event/9789/)".
+
+You will find a [PDF document](day1-wannier-tutorial.pdf) for the session and subfolders with the input files for the exercises:
+
+- Exercise 1: [Silicon valence bands](ex1/)
+- Exercise 2: [Silicon valence and conduction bands](ex2/)
+- Exercise 3: [Lead Fermi surface and band structure](ex3/)
+- Exercise 4: [BaTiO3 ferroelectricity](ex4/)

2022_05_Trieste/DAY1_W90/ex1/01_scf.in

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+&control
+    calculation     =  'scf'
+    restart_mode    =  'from_scratch'
+    prefix          =  'si'
+    pseudo_dir      =  'pseudo/'
+    outdir          =  'out/'
+/
+&system
+    ibrav           =   0
+    nat             =   2
+    ntyp            =   1
+    ecutwfc         =  25.0
+    ecutrho         = 200.0
+/
+&electrons
+    conv_thr        =   1.0d-10
+/
+ATOMIC_SPECIES
+Si  28.  Si.pbe-n-van.UPF
+ATOMIC_POSITIONS crystal
+Si  -0.25   0.75   -0.25
+Si   0.00   0.00    0.00
+K_POINTS automatic
+10 10 10 0 0 0
+CELL_PARAMETERS bohr
+-5.1    0.0    5.1
+ 0.0    5.1    5.1
+-5.1    5.1    0.0

2022_05_Trieste/DAY1_W90/ex1/03_bandsx.in

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+&bands
+   prefix  = 'si'
+   outdir = 'out/'
+   filband = 'bands.dat'
+   lsym = .false.
+/

2022_05_Trieste/DAY1_W90/ex1/06_pw2wan.in

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+&inputpp
+  outdir     =  'out/'
+  prefix     =  'si'
+  seedname   =  'ex1'
+  write_amn  =  .true.
+  write_mmn  =  .true.
+  write_unk  =  .true.
+/

2022_05_Trieste/DAY1_W90/ex1/ex1.win

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+use_ws_distance = .true.
+
+num_bands        =   XXX
+num_wann         =   XXX
+num_iter         =  100
+
+iprint           =    2
+num_dump_cycles  =   10
+num_print_cycles =   10
+
+!! To plot the WFs
+! restart                =  plot
+wannier_plot           =  true
+wannier_plot_supercell =  3
+! wannier_plot_list      =  1,5
+
+!! To plot the WF interpolated bandstructure
+bands_plot      =  true
+begin kpoint_path
+L 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000
+G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000
+end kpoint_path
+
+!! !! Bond-centred s-orbitals
+begin projections
+f=-0.125,-0.125, 0.375:s
+f= 0.375,-0.125,-0.125:s
+f=-0.125, 0.375,-0.125:s
+f=-0.125,-0.125,-0.125:s
+end projections
+
+begin atoms_frac
+Si -0.25  0.75  -0.25
+Si  0.00  0.00   0.00
+end atoms_frac
+
+begin unit_cell_cart
+ bohr
+-5.10   0.00   5.10
+ 0.00   5.10   5.10
+-5.10   5.10   0.00
+end unit_cell_cart
+
+mp_grid  =  XXX XXX XXX
+begin kpoints
+XXX
+end kpoints

2022_05_Trieste/DAY1_W90/ex3/01_scf.in

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+&control
+    calculation='scf'
+    restart_mode='from_scratch',
+    pseudo_dir = './pseudo/',
+    outdir='./'
+    prefix='pb'
+ /
+ &system
+    ibrav = 2, celldm(1) = 9.3555, nat= 1, ntyp= 1,
+    ecutwfc = 47.0, ecutrho = 189,
+    occupations='smearing', smearing='cold', degauss=0.02
+ /
+ &electrons
+    conv_thr = 1.0e-9
+    mixing_beta = 0.7
+ /
+ATOMIC_SPECIES
+ Pb 207.2 Pb.pbe-dn-kjpaw_psl.0.2.2.UPF
+ATOMIC_POSITIONS (crystal)
+ Pb 0.0 0.0 0.0
+K_POINTS (automatic)
+8 8 8  0 0 0