Added several examples

README.rst

@@ -17,6 +17,7 @@ Contributors
 - Henrique Miranda (UCL, Belgium) [development of the original phonon visualizer]
 - Thibault Sohier (EPFL) [support on the python code and on the examples]
 - Chara Cignarella (EPFL) [bug reporting and fixing]
+- Miki Bonacci (PSI) [support on the examples]
 
 =======
 License

config.yaml

@@ -37,6 +37,12 @@ data:
   C:
     title: "Graphene"
     filename: C.json
+  C4:
+    title: "Graphite"
+    filename: graphite.json
+  C2:
+    title: "Diamond"
+    filename: diamond.json
   PbI2:
     title: "PbI<sub>2</sub>"
     filename: PbI2.json
@@ -52,3 +58,9 @@ data:
   AgNO2:
     title: "AgNO<sub>2</sub>"
     filename: AgNO2.json
+  Al:
+    title: "Aluminunm"
+    filename: aluminum.json
+  GaAs:
+    title: "GaAs"
+    filename: GaAs.json

convert-to-json.py

@@ -15,22 +15,23 @@
 
 system_name = os.path.basename(os.path.realpath(folder_name))
 
-with open(os.path.join(folder_name, "scf.in")) as fhandle:
+with open(os.path.join(folder_name, "GaAs.scf.in")) as fhandle:
     scf_input = fhandle.read()
-with open(os.path.join(folder_name, "scf.out")) as fhandle:
+with open(os.path.join(folder_name, "GaAs.scf.out")) as fhandle:
     scf_output = fhandle.read()
-with open(os.path.join(folder_name, "matdyn.modes")) as fhandle:
+with open(os.path.join(folder_name, "GaAs.modes")) as fhandle:
     matdyn_modes = fhandle.read()
 
-pretty_name_dict = {"BaTiO_3": "BaTiO<sub>3</sub>"}
+pretty_name_dict = {"GaAs": "GaAs"}
 
-highsym_qpts_default = [[0, "Γ"], [20, "M"], [40, "K"], [60, "Γ"]]
+highsym_qpts_default = [[0, "L"], [40, "Γ"], [80, "K"], [100, "X"], [140, "Γ"]]
 highsym_qpts_dict = {
-    "BaTiO_3": [[0, "X"], [20, "Γ"], [40, "M"], [60, "Γ"], [100, "R"]],
+    "GaAs": [[0, "L"], [40, "Γ"], [80, "K"], [100, "X"], [140, "Γ"]],
 }
 
-starting_reps_default = (5, 5, 1)
-starting_reps_dict = {"BaTiO_3": (3, 3, 3)}
+#supercell.
+starting_reps_default = (3,3,3)
+starting_reps_dict = {"GaAs": (3, 3, 3)}
 
 
 phonons = QePhononQetools(

user_static/data/GaAs/GaAs.matdyn.in

@@ -0,0 +1,14 @@
+&INPUT
+  asr = 'simple'
+  flfrc = 'GaAs.fc'
+  flfrq = 'GaAs.freq'
+  flvec = 'GaAs.modes'
+!  loto_2d = .true.
+  q_in_band_form = .true.
+/
+5
+0.5000022317397719 0.5000022317397719 0.5000022317397719   40 ! L
+0.000 0.000 0.000   40 ! G
+0.7500033476096578 0.7500033476096578 0.0   20 ! K
+0.0 1.0000044634795437 0.0   40 ! X
+0.000 0.000 0.000    1 ! G

user_static/data/GaAs/GaAs.matdyn.out

@@ -0,0 +1,31 @@
+
+     Program MATDYN v.7.1 starts on 24May2024 at 15:26:29 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI & OpenMP), running on      12 processor cores
+     Number of MPI processes:                12
+     Threads/MPI process:                     1
+
+     MPI processes distributed on     1 nodes
+     R & G space division:  proc/nbgrp/npool/nimage =      12
+     105150 MiB available memory on the printing compute node when the environment starts
+
+ mass for atomic type   1 not given; uses mass from file GaAs.fc                                                                                                                                                                                                                                                         
+ mass for atomic type   2 not given; uses mass from file GaAs.fc                                                                                                                                                                                                                                                         
+
+     MATDYN       :      0.04s CPU      0.04s WALL
+
+
+   This run was terminated on:  15:26:29  24May2024            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

user_static/data/GaAs/GaAs.ph.in

@@ -0,0 +1,17 @@
+GaAs
+&inputph
+  outdir='/home/bonacc_m/Documents/phonons/GaAs_NAC/TMP_GaAs'
+  prefix='GaAs'
+  fildyn='GaAs.dyn',
+  tr2_ph=1d-13,
+  epsil=.true.,
+  asr=.true., 
+  !lraman=.true.,
+  !elop=.true.,
+  !zeu=.true.,
+  !zue=.true.,
+  ldisp=.true.
+  nq1=4
+  nq2=4
+  nq3=4
+/