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OptaDOS photoemission module #38

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OptaDOS photoemission module #38

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1c7a715
OptaDOS photoemission module
victorchanglee May 19, 2021
7eeccd0
Several improvements.
victorchanglee Aug 27, 2021
06e544b
Merge branch 'develop' into develop
jryates Sep 30, 2021
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%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
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TASK : photoemission
work_function : 4.556
s_area : 6.339744873
slab_volume : 190.942338
elec_field : 0
imfp_const : 19.0
JDOS_SPACING : 0.1
JDOS_MAX_ENERGY : 25
BROADENING : linear
OPTICS_GEOM : unpolar
optics_qdir : 1 1.000 1.0000
photon_energy : 21.2
linear_smearing : 0.026
fixed_smearing : 0.026
optics_intraband : true
photo_model : 1step
momentum : crystal
hybrid_linear : true
temp : 300
theta_lower : 59
theta_upper : 61
photo_output = be
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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

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# CELL file written 10:18:49 (GMT+1.0) 8th August 2021 from run graphene

%BLOCK lattice_cart
ANG
1.23400000000000 -2.13735069653999 0.00000000000000
1.23400000000000 2.13735069653999 0.00000000000000
0.00000000000000 0.00000000000000 25.0000000000000
%ENDBLOCK lattice_cart

%BLOCK cell_constraints
1 1 3
0 0 0
%ENDBLOCK cell_constraints

%BLOCK positions_frac
C 0.333333333333333 0.666666666666667 0.000000000000000
C 0.666666666666667 0.333333333333333 0.000000000000000
%ENDBLOCK positions_frac

FIX_COM : true

%BLOCK species_pot
C 2|1.4|10|12|13|20:21(qc=7)
%ENDBLOCK species_pot

%BLOCK species_lcao_states
C 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
# Symm. op. 2 I
-1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 -1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 3 6
0.500000000000000 0.866025403784439 0.000000000000000
-0.866025403784439 0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 4 -6
-0.500000000000000 -0.866025403784439 0.000000000000000
0.866025403784439 -0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 5 3
-0.500000000000000 0.866025403784439 0.000000000000000
-0.866025403784439 -0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 6 -3
0.500000000000000 -0.866025403784439 0.000000000000000
0.866025403784439 0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 7 2
-1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 -1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 8 m
1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 9 3
-0.500000000000000 -0.866025403784439 0.000000000000000
0.866025403784439 -0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 10 -3
0.500000000000000 0.866025403784439 0.000000000000000
-0.866025403784439 0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 11 6
0.500000000000000 -0.866025403784439 0.000000000000000
0.866025403784439 0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 12 -6
-0.500000000000000 0.866025403784439 0.000000000000000
-0.866025403784439 -0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 13 2
-1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 14 m
1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 -1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 15 2
-0.500000000000000 0.866025403784439 0.000000000000000
0.866025403784439 0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 16 m
0.500000000000000 -0.866025403784439 0.000000000000000
-0.866025403784439 -0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 17 2
0.500000000000000 0.866025403784439 0.000000000000000
0.866025403784439 -0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 18 m
-0.500000000000000 -0.866025403784439 0.000000000000000
-0.866025403784439 0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 19 2
1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 -1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 20 m
-1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 21 2
0.500000000000000 -0.866025403784439 0.000000000000000
-0.866025403784439 -0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 22 m
-0.500000000000000 0.866025403784439 0.000000000000000
0.866025403784439 0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 23 2
-0.500000000000000 -0.866025403784439 0.000000000000000
-0.866025403784439 0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
# Symm. op. 24 m
0.500000000000000 0.866025403784439 0.000000000000000
0.866025403784439 -0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
%ENDBLOCK symmetry_ops

%BLOCK kpoint_list
0.000000000000000 0.000000000000000 0.000000000000000 0.047619047619048
0.016666650000000 0.016666650000000 0.000000000000000 0.047619047619048
0.033333300000000 0.033333300000000 0.000000000000000 0.047619047619048
0.049999950000000 0.049999950000000 0.000000000000000 0.047619047619048
0.066666600000000 0.066666600000000 0.000000000000000 0.047619047619048
0.083333250000000 0.083333250000000 0.000000000000000 0.047619047619048
0.099999900000000 0.099999900000000 0.000000000000000 0.047619047619048
0.116666550000000 0.116666550000000 0.000000000000000 0.047619047619048
0.133333200000000 0.133333200000000 0.000000000000000 0.047619047619048
0.149999850000000 0.149999850000000 0.000000000000000 0.047619047619048
0.166666500000000 0.166666500000000 0.000000000000000 0.047619047619048
0.183333150000000 0.183333150000000 0.000000000000000 0.047619047619048
0.199999800000000 0.199999800000000 0.000000000000000 0.047619047619048
0.216666450000000 0.216666450000000 0.000000000000000 0.047619047619048
0.233333100000000 0.233333100000000 0.000000000000000 0.047619047619048
0.249999750000000 0.249999750000000 0.000000000000000 0.047619047619048
0.266666400000000 0.266666400000000 0.000000000000000 0.047619047619048
0.283333050000000 0.283333050000000 0.000000000000000 0.047619047619048
0.299999700000000 0.299999700000000 0.000000000000000 0.047619047619048
0.316666350000000 0.316666350000000 0.000000000000000 0.047619047619048
0.333333000000000 0.333333000000000 0.000000000000000 0.047619047619048
%ENDBLOCK kpoint_list

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