add more day1 tutorials

jryates · May 15, 2022 · e7ddd9c · e7ddd9c
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diff --git a/2022_05_Trieste/DAY1_W90/README.md b/2022_05_Trieste/DAY1_W90/README.md
@@ -12,3 +12,6 @@ You will find a [PDF document](day1-wannier-tutorial.pdf) for the session and su
 - Exercise 2: [Silicon valence and conduction bands](ex2/)
 - Exercise 3: [Lead Fermi surface and band structure](ex3/)
 - Exercise 4: [BaTiO3 ferroelectricity](ex4/)
+- Exercise 5: [Iron - spin polarised]
+- Exercise 6: [Iron - spinors]
+- Exercise 7: [FeSe - A challenge!]
diff --git a/2022_05_Trieste/DAY1_W90/day1-wannier-tutorial.pdf b/2022_05_Trieste/DAY1_W90/day1-wannier-tutorial.pdf
diff --git a/2022_05_Trieste/DAY1_W90/ex1/ex1.win b/2022_05_Trieste/DAY1_W90/ex1/ex1.win
@@ -1,5 +1,3 @@
-use_ws_distance = .true.
-
 num_bands        =   XXX
 num_wann         =   XXX
 num_iter         =  100

diff --git a/2022_05_Trieste/DAY1_W90/ex3/ex3.win b/2022_05_Trieste/DAY1_W90/ex3/ex3.win
@@ -1,5 +1,3 @@
-use_ws_distance = .true.
-
 num_bands       = 13
 num_wann        =  9
 num_iter        = 200 

diff --git a/2022_05_Trieste/DAY1_W90/ex3/pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF b/2022_05_Trieste/DAY1_W90/ex3/pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
diff --git a/2022_05_Trieste/DAY1_W90/ex5/iron.nscf b/2022_05_Trieste/DAY1_W90/ex5/iron.nscf
diff --git a/2022_05_Trieste/DAY1_W90/ex5/iron.scf b/2022_05_Trieste/DAY1_W90/ex5/iron.scf
@@ -0,0 +1,23 @@
+ &control
+    calculation='scf'
+    restart_mode='from_scratch',
+    pseudo_dir = 'pseudo/',
+    outdir='./'
+    prefix='Fe'
+ /
+ &system
+    ibrav = 3, celldm(1) =5.4235, nat= 1, ntyp= 1,
+    ecutwfc =120.0, nspin = 2, ecutrho=800.0
+    starting_magnetization = -1
+    occupations='smearing', smearing='cold', degauss=0.02
+ /
+ &electrons
+    conv_thr = 1.0e-8
+ /
+ATOMIC_SPECIES
+ Fe 55.85 Fe.jry.pbe.UPF
+ATOMIC_POSITIONS
+ Fe 0.0 0.0 0.0
+K_POINTS (automatic)
+16 16 16 0 0 0
+
diff --git a/2022_05_Trieste/DAY1_W90/ex5/iron_dn.pw2wan b/2022_05_Trieste/DAY1_W90/ex5/iron_dn.pw2wan
@@ -0,0 +1,9 @@
+&inputpp 
+   outdir = './'
+   prefix = 'Fe'
+   seedname = 'iron_dn'
+   spin_component = 'down'
+   write_mmn = .true.
+   write_amn = .true.
+   write_unk = .false.
+/