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Updated and verified photoemission tests
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wuppersaver committed Sep 4, 2023
1 parent 015e5e9 commit 0fb267b
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OptaDOS: Execution started on 24 Apr 2023 at 20:44:11
OptaDOS: Execution started on 4 Sep 2023 at 17:29:13
Parallelised over 1 thread(s)

+===========================================================================+
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| Use CASTEP < 6.0 file format : False |
+-------------------------------- UNITS -------------------------------------+
| Length Unit : Ang |
| J/P/DOS units : electrons eV^-1 |
+-------------------------- SPECTRAL PARAMETERS -----------------------------+
| Linear Extrapolation : True |
| Smearing Width : 0.02600 |
Expand All @@ -56,6 +55,8 @@
| Fermi energy : Calculated by OptaDOS |
| Compute the band energy : True |
| Compute the band gap : True |
| JDOS bin spacing : 0.0500 eV |
| JDOS max energy bin : 25.0000 eV |
+-------------------------------- OPTICS ------------------------------------+
| Geometry for Optics Calculation : Unpolarised |
| Direction of q-vector (un-normalised) : 1.00 1.00 1.00 |
Expand All @@ -72,6 +73,7 @@
| IMFP Constant (Ang) : 10.0000 |
| Electric Field Strength (V/Ang) : 0.0000 |
| Smearing Temperature (K) : 300.00 |
| Transverse Momentum Scheme : crystal |
| Emission Angle Bounds for writing to *SEED*_binding_energy.dat -----------|
| Theta -lower - (deg) : 59.00 |
| Theta -upper - (deg) : 61.00 |
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+----------------------------------------------------------------------------+

+------------------------------- Atomic Order ------------------------------+
| Atom | Atom Order | Layer | Atomic Position (Angs) |
| c 1 1 0.0000000000000000 |
| c 2 1 0.0000000000000000 |
| Atom | Atom Order | Layer | Atom Z-Coordinate (Ang) |
| C 1 1 0.0000000 |
| C 2 1 0.0000000 |
+----------------------------------------------------------------------------+
| Max number of atoms: 2 Max number of layers: 1 |
+----------------------------------------------------------------------------+
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| Final State : Free Electron State |
+----------------------------------------------------------------------------+
| Atom | Atom Order | Layer | Quantum Efficiency |
| c 1 1 0.4385952006247511E-066 |
| c 2 1 0.4385952006247512E-066 |
| Bulk 0.1967267191250997E-065 |
| Total Quantum Efficiency (electrons/photon): 0.2844457592500499E-065 |
| Weighted Mean Transverse Energy (eV): 0.8258887817059400E-001 |
| C 1 1 0.4397602353217641E-066 |
| C 2 1 0.4397602353217641E-066 |
| Bulk 0.1971702745687052E-065 |
| Total Quantum Efficiency (electrons/photon): 0.2851223216330580E-065 |
| Weighted Mean Transverse Energy (eV): 0.8258887943817196E-001 |
+----------------------------------------------------------------------------+
| End of Photoemission Calculation |
| |
+ Time to calculate Photoemission 0.261 (sec) +
+ Time to calculate Photoemission 0.276 (sec) +
+============================================================================+



OptaDOS: Execution complete on 24 Apr 2023 at 20:44:11
OptaDOS: Execution complete on 4 Sep 2023 at 17:29:14
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
OptaDOS: Execution started on 24 Apr 2023 at 20:44:11
Parallelised over 1 thread(s)
OptaDOS: Execution started on 4 Sep 2023 at 17:29:14
Parallelised over 2 thread(s)

+===========================================================================+
| |
Expand Down Expand Up @@ -45,7 +45,6 @@
| Use CASTEP < 6.0 file format : False |
+-------------------------------- UNITS -------------------------------------+
| Length Unit : Ang |
| J/P/DOS units : electrons eV^-1 |
+-------------------------- SPECTRAL PARAMETERS -----------------------------+
| Linear Extrapolation : True |
| Smearing Width : 0.02600 |
Expand All @@ -56,6 +55,8 @@
| Fermi energy : Calculated by OptaDOS |
| Compute the band energy : True |
| Compute the band gap : True |
| JDOS bin spacing : 0.0500 eV |
| JDOS max energy bin : 25.0000 eV |
+-------------------------------- OPTICS ------------------------------------+
| Geometry for Optics Calculation : Unpolarised |
| Direction of q-vector (un-normalised) : 1.00 1.00 1.00 |
Expand All @@ -72,6 +73,7 @@
| IMFP Constant (Ang) : 10.0000 |
| Electric Field Strength (V/Ang) : 0.0000 |
| Smearing Temperature (K) : 300.00 |
| Transverse Momentum Scheme : crystal |
| Emission Angle Bounds for writing to *SEED*_binding_energy.dat -----------|
| Theta -lower - (deg) : 59.00 |
| Theta -upper - (deg) : 61.00 |
Expand Down Expand Up @@ -120,9 +122,9 @@
+----------------------------------------------------------------------------+

+------------------------------- Atomic Order ------------------------------+
| Atom | Atom Order | Layer | Atomic Position (Angs) |
| c 1 1 0.0000000000000000 |
| c 2 1 0.0000000000000000 |
| Atom | Atom Order | Layer | Atom Z-Coordinate (Ang) |
| C 1 1 0.0000000 |
| C 2 1 0.0000000 |
+----------------------------------------------------------------------------+
| Max number of atoms: 2 Max number of layers: 1 |
+----------------------------------------------------------------------------+
Expand All @@ -133,17 +135,17 @@
| Final State : Free Electron State |
+----------------------------------------------------------------------------+
| Atom | Atom Order | Layer | Quantum Efficiency |
| c 1 1 0.4385952006247511E-066 |
| c 2 1 0.4385952006247512E-066 |
| Bulk 0.1967267191250997E-065 |
| Total Quantum Efficiency (electrons/photon): 0.2844457592500499E-065 |
| Weighted Mean Transverse Energy (eV): 0.8258887817059400E-001 |
| C 1 1 0.4397602353217641E-066 |
| C 2 1 0.4397602353217641E-066 |
| Bulk 0.1971702745687052E-065 |
| Total Quantum Efficiency (electrons/photon): 0.2851223216330580E-065 |
| Weighted Mean Transverse Energy (eV): 0.8258887943817196E-001 |
+----------------------------------------------------------------------------+
| End of Photoemission Calculation |
| |
+ Time to calculate Photoemission 0.261 (sec) +
+ Time to calculate Photoemission 0.324 (sec) +
+============================================================================+



OptaDOS: Execution complete on 24 Apr 2023 at 20:44:11
OptaDOS: Execution complete on 4 Sep 2023 at 17:29:14
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