optados-developers · victorchanglee · May 19, 2021 · Aug 27, 2021 · Sep 30, 2021 · ajm143
diff --git a/.DS_Store b/.DS_Store
diff --git a/README.md b/README.md
diff --git a/optados/.DS_Store b/optados/.DS_Store
diff --git a/optados/CHANGE.LOG b/optados/CHANGE.LOG
diff --git a/optados/COPYING b/optados/COPYING
diff --git a/optados/Makefile b/optados/Makefile
diff --git a/optados/README.INSTALL b/optados/README.INSTALL
diff --git a/optados/documents/.DS_Store b/optados/documents/.DS_Store
diff --git a/optados/documents/Makefile b/optados/documents/Makefile
diff --git a/optados/documents/THINGS_TO_DO.txt b/optados/documents/THINGS_TO_DO.txt
diff --git a/optados/documents/Tests_for_od2od.md b/optados/documents/Tests_for_od2od.md
diff --git a/optados/documents/bib.bib b/optados/documents/bib.bib
diff --git a/optados/documents/images/Si2.adaptive.eps b/optados/documents/images/Si2.adaptive.eps
diff --git a/optados/documents/images/Si2_PDOS.agr b/optados/documents/images/Si2_PDOS.agr
diff --git a/optados/documents/images/Si2_PDOS.eps b/optados/documents/images/Si2_PDOS.eps
diff --git a/optados/documents/images/block_diag.eps b/optados/documents/images/block_diag.eps
diff --git a/optados/documents/photoemission/.DS_Store b/optados/documents/photoemission/.DS_Store
diff --git a/optados/documents/photoemission/Optados_photo.pdf b/optados/documents/photoemission/Optados_photo.pdf
diff --git a/optados/documents/photoemission/user_guide.tex b/optados/documents/photoemission/user_guide.tex
diff --git a/optados/documents/user_guide.pdf b/optados/documents/user_guide.pdf
diff --git a/optados/documents/user_guide.tex b/optados/documents/user_guide.tex
diff --git a/optados/examples/.DS_Store b/optados/examples/.DS_Store
diff --git a/optados/examples/Al_OPTICS/Al_FCC.cell b/optados/examples/Al_OPTICS/Al_FCC.cell
diff --git a/optados/examples/Al_OPTICS/Al_FCC.odi b/optados/examples/Al_OPTICS/Al_FCC.odi
diff --git a/optados/examples/Al_OPTICS/Al_FCC.param b/optados/examples/Al_OPTICS/Al_FCC.param
diff --git a/optados/examples/FEG_DOS/FEG.cell b/optados/examples/FEG_DOS/FEG.cell
diff --git a/optados/examples/FEG_DOS/FEG.odi b/optados/examples/FEG_DOS/FEG.odi
diff --git a/optados/examples/FEG_DOS/FEG.param b/optados/examples/FEG_DOS/FEG.param
diff --git a/optados/examples/FEG_DOS/Zip_00.recpot b/optados/examples/FEG_DOS/Zip_00.recpot
diff --git a/optados/examples/OptaPyDOS/OptaPyDOS.ipynb b/optados/examples/OptaPyDOS/OptaPyDOS.ipynb
diff --git a/optados/examples/Photoemission/Cu.cell b/optados/examples/Photoemission/Cu.cell
@@ -0,0 +1,29 @@
+%BLOCK LATTICE_ABC
+2.517885 2.517885 50
+90.000000  90.000000  90.000000
+%ENDBLOCK LATTICE_ABC
+
+%BLOCK POSITIONS_FRAC
+              Cu                       -0.250000   0.250000   0.266523   
+              Cu                        0.250000  -0.250000   0.231863   
+              Cu                       -0.250000   0.250000   0.196014   
+              Cu                        0.250000  -0.250000   0.160204   
+              Cu                       -0.250000   0.250000   0.124622   
+              Cu                        0.250000  -0.250000   0.089005   
+              Cu                       -0.250000   0.250000   0.053413   
+              Cu                        0.250000  -0.250000   0.017804   
+              Cu                       -0.250000   0.250000  -0.017804   
+              Cu                        0.250000  -0.250000  -0.053413   
+              Cu                       -0.250000   0.250000  -0.089005   
+              Cu                        0.250000  -0.250000  -0.124622   
+              Cu                       -0.250000   0.250000  -0.160204   
+              Cu                        0.250000  -0.250000  -0.196014   
+              Cu                       -0.250000   0.250000  -0.231863   
+              Cu                        0.250000  -0.250000  -0.266523  
+%ENDBLOCK POSITIONS_FRAC
+
+symmetry_generate
+
+fix_all_cell : true
+
+kpoint_mp_grid 32 32 1
diff --git a/optados/examples/Photoemission/Cu.odi b/optados/examples/Photoemission/Cu.odi
@@ -0,0 +1,20 @@
+TASK              : photoemission
+work_function : 4.556
+s_area : 6.339744873
+slab_volume : 190.942338 
+elec_field : 0.001
+imfp_const : 19.0 
+JDOS_SPACING : 0.1
+JDOS_MAX_ENERGY : 10
+BROADENING : linear
+OPTICS_GEOM : unpolar
+optics_qdir : 1 1.000 1.0000
+photon_energy : 4.7
+linear_smearing : 0.026
+fixed_smearing :  0.026
+optics_intraband : true
+photo_model : 3step
+momentum : crystal
+hybrid_linear : true
+temp : 300
+photo_output = be
diff --git a/optados/examples/Photoemission/Cu.param b/optados/examples/Photoemission/Cu.param
@@ -0,0 +1,17 @@
+TASK                 : SPECTRAL
+SPECTRAL_TASK        : ALL
+PDOS_CALCULATE_WEIGHTS : TRUE
+xc_functional        : PBEsol
+opt_strategy         : speed
+smearing_width       : 300 K
+cut_off_energy       : 600 eV
+elec_energy_tol      : 1e-8 eV
+PERC_EXTRA_BANDS     : 100
+MAX_SCF_CYCLES       : 1000
+FIX_OCCUPANCY        : FALSE
+METALS_METHOD        : DM
+SPIN_POLARIZED       : FALSE
+WRITE_FORMATTED_POTENTIAL : TRUE
+WRITE_FORMATTED_DENSITY : TRUE
+MIXING_SCHEME : Pulay
+
diff --git a/optados/examples/Si2_CORE/Si2_CORE.cell b/optados/examples/Si2_CORE/Si2_CORE.cell
diff --git a/optados/examples/Si2_CORE/Si2_CORE.odi b/optados/examples/Si2_CORE/Si2_CORE.odi
diff --git a/optados/examples/Si2_CORE/Si2_CORE.param b/optados/examples/Si2_CORE/Si2_CORE.param
diff --git a/optados/examples/Si2_DOS/Si2.cell b/optados/examples/Si2_DOS/Si2.cell
diff --git a/optados/examples/Si2_DOS/Si2.odi b/optados/examples/Si2_DOS/Si2.odi
diff --git a/optados/examples/Si2_DOS/Si2.param b/optados/examples/Si2_DOS/Si2.param
diff --git a/optados/examples/Si2_JDOS/Si2.cell b/optados/examples/Si2_JDOS/Si2.cell
diff --git a/optados/examples/Si2_JDOS/Si2.odi b/optados/examples/Si2_JDOS/Si2.odi
diff --git a/optados/examples/Si2_JDOS/Si2.param b/optados/examples/Si2_JDOS/Si2.param
diff --git a/optados/examples/Si2_OPTICS/Si2_OPTICS.cell b/optados/examples/Si2_OPTICS/Si2_OPTICS.cell
diff --git a/optados/examples/Si2_OPTICS/Si2_OPTICS.odi b/optados/examples/Si2_OPTICS/Si2_OPTICS.odi
diff --git a/optados/examples/Si2_OPTICS/Si2_OPTICS.param b/optados/examples/Si2_OPTICS/Si2_OPTICS.param
diff --git a/optados/examples/Si2_PDIS/.DS_Store b/optados/examples/Si2_PDIS/.DS_Store
diff --git a/optados/examples/Si2_PDIS/Si2-out.cell b/optados/examples/Si2_PDIS/Si2-out.cell
@@ -0,0 +1,46 @@
+# CELL file written 10:16:14 (GMT+2.0) 18th July 2020 from run Si2
+
+%BLOCK lattice_cart
+   ANG
+       0.00000000000000        2.73000000000000        2.73000000000000    
+       2.73000000000000        0.00000000000000        2.73000000000000    
+       2.73000000000000        2.73000000000000        0.00000000000000    
+%ENDBLOCK lattice_cart
+
+%BLOCK positions_frac
+   Si             0.500000000000000       0.500000000000000       0.500000000000000
+   Si             0.750000000000000       0.750000000000000       0.750000000000000
+%ENDBLOCK positions_frac
+
+FIX_COM : true
+
+%BLOCK species_pot
+   Si      3|1.8|5|6|7|30:31:32
+%ENDBLOCK species_pot
+
+%BLOCK species_lcao_states
+   Si      2
+%ENDBLOCK species_lcao_states
+
+SYMMETRY_TOL :     0.001000
+
+%BLOCK symmetry_ops
+# Symm. op. 1       E
+          1.000000000000000       0.000000000000000       0.000000000000000
+          0.000000000000000       1.000000000000000       0.000000000000000
+          0.000000000000000       0.000000000000000       1.000000000000000
+          0.000000000000000       0.000000000000000       0.000000000000000
+%ENDBLOCK symmetry_ops
+
+kpoint_mp_grid :   10  10  10
+
+bs_kpoint_mp_grid :   10  10  10
+
+optics_kpoint_mp_grid :   10  10  10
+
+elnes_kpoint_mp_grid :   10  10  10
+
+magres_kpoint_mp_grid :   10  10  10
+
+phonon_kpoint_mp_grid :   10  10  10
+