during a BSE calculation, where I needed the oscillator strengths, I ran a calculation using the diagonalization solver (and the inversion solver for a calculation on a double grid). BTW, in this system (2D heterostack), there is trouble converging the spectrum with the Haydock solver (no convergence after 1000 iterations; spectrum looks a bit too peaky) - but that's not the problem, here.
Looking at the report files, I was surprised to see that o.eps_q1_diago_bse and o.eel_q1_diago_bse report basically vacuum screening. However, looking at o.alpha_q1_diago_bse, the content appears fine. Further, exciton sorting using ypp worked. And the haydock spectrum o.eps_q1_haydock_bse looks ok - besides the convergence issues. (not appended here, as it's available only for other calculations of the same system, but different k-grid)
Thus, I guess that this is a pure problem on calculating or printing epsilon from the diagonalized excitonic Hamiltonian. Don't know if this is already fixed or not, but I found it useful to report this issue. This has not yet happened in yambo 4.2, where I performed a similar calculation.
Best!
Christian
Output of o.alpha_q1_diago_bse looks reasonable:
Code: Select all
# __ __ ________ ___ __ __ _______ ______
# /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\
# \ \ \ \ \\::: _ \ \\::\| \| \ \\::: _ \ \\:::_ \ \
# \:\_\ \ \\::(_) \ \\:. \ \\::(_) \/_\:\ \ \ \
# \::::_\/ \:: __ \ \\:.\-/\ \ \\:: _ \ \\:\ \ \ \
# \::\ \ \:.\ \ \ \\. \ \ \ \\::(_) \ \\:\_\ \ \
# \__\/ \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/
#
#
# GPL Version 4.4.0 Revision 148. (Based on r.16920 h.961a8d
# MPI Build
# http://www.yambo-code.org
#
# Polarizability ( -<<X>> ) [length @ Q(1) [q->0 direction]0.7071E-5 0.7071E-5 0.000
#
#
# - Energies are Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
# - Wavefunctions are Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
#
# - The Green`s function is Retarded -
# - Using the Length Gauge -
# - [r,Vnl] *is* included -
#
# BSK|Identifier :6579
# |Dimension :17424
# |Bands :129 - 150
# |Exchange [res]: yes
# |Correlation [res]: yes
# |Kernel`s coupling : no
# |Exchange [cpl]: no
# |Correlation [cpl]: no
# |W interaction is bare : no
# |ALDA kernel in R-space : no
# |RL vectors [exchange]:63131
# |RL vectors [correlation]:357
# |E/h energy range [ev]:-1.000000 - -1.000000
# |Coupling range [o/o]: 100.0000 - 100.0000
# W |Interaction is diagonal : no
# |Matrix size :357
# |Bands :1 - 300
# |e/h energy range [ev]:-1.000000 - -1.000000
# |Poles [o/o]: 100.0000
# |RL vectors in the sum :108857
# |[r,Vnl] included : yes
# |Field direction :0.7071E-5 0.7071E-5 0.000000
# |Coulomb Cutoff :box z
# |xc-Kernel :none
# RIM|RL components [col]:1
# |Random points [col]:3000000
#
# Alpha is in a.u. of length
#
# E/ev[1] ALPHA-Im[2] ALPHA-Re[3] ALPHAo-Im[4] ALPHAo-Re[5]
#
0.00000 0.00000 13.97741 0.00000 9.27556
0.2000E-1 0.6433E-2 13.98 0.1480E-2 9.276
0.4000E-1 0.1289E-1 13.99 0.2961E-2 9.278
0.6000E-1 0.1940E-1 14.00 0.4445E-2 9.281
0.8000E-1 0.2598E-1 14.02 0.5934E-2 9.285
0.1000 0.3266E-1 14.04 0.7428E-2 9.290
0.1200 0.3947E-1 14.07 0.8930E-2 9.297
0.1400 0.4645E-1 14.11 0.1044E-1 9.305
0.1600 0.5361E-1 14.15 0.1196E-1 9.314
0.1800 0.6100E-1 14.19 0.1349E-1 9.324
0.20000 0.06865 14.24253 0.01504 9.33520
0.22000 0.07662 14.30048 0.01660 9.34784
0.24000 0.08493 14.36492 0.01818 9.36175
0.26000 0.09366 14.43614 0.01977 9.37692
0.28000 0.10286 14.51450 0.02139 9.39337
0.30000 0.11260 14.60041 0.02303 9.41113
0.32000 0.12296 14.69430 0.02469 9.43021
0.34000 0.13404 14.79672 0.02638 9.45062
0.36000 0.14596 14.90830 0.02810 9.47240
0.38000 0.15885 15.02971 0.02985 9.49556
0.40000 0.17287 15.16180 0.03163 9.52014
0.42000 0.18821 15.30553 0.03345 9.54615
0.44000 0.20513 15.46204 0.03530 9.57363
0.46000 0.22392 15.63268 0.03719 9.60261
0.48000 0.24494 15.81903 0.03913 9.63312
0.50000 0.26869 16.02302 0.04112 9.66519
0.52000 0.29575 16.24700 0.04315 9.69888
0.54000 0.32694 16.49384 0.04524 9.73421
0.56000 0.36330 16.76711 0.04739 9.77124
0.58000 0.40627 17.07131 0.04960 9.81000
0.60000 0.45780 17.41215 0.05187 9.85056
0.62000 0.52068 17.79714 0.05422 9.89296
0.64000 0.59895 18.23618 0.05664 9.93726
0.66000 0.69865 18.74274 0.05914 9.98353
0.68000 0.82921 19.33555 0.06172 10.03183
0.70000 1.00592 20.04149 0.06441 10.08224
0.72000 1.25497 20.90035 0.06719 10.13482
0.74000 1.62423 21.97324 0.07008 10.18967
0.76000 2.20849 23.35738 0.07308 10.24688
0.78000 3.21535 25.21012 0.07622 10.30653
0.80000 5.16036 27.76701 0.07948 10.36874
0.82000 9.50670 31.13504 0.08290 10.43362
0.84000 20.19430 32.72797 0.08647 10.50129
0.86000 32.84424 17.38252 0.09022 10.57188
0.88000 20.36116 2.18957 0.09416 10.64554
0.90000 9.96500 4.04792 0.09831 10.72242
0.92000 6.00606 7.85997 0.10268 10.80270
0.94000 4.70760 11.12936 0.10730 10.88657
0.96000 5.03218 14.01609 0.11220 10.97423
0.98000 7.64228 16.16470 0.11739 11.06591
1.00000 12.03096 13.24280 0.12293 11.16186
1.02000 8.58827 8.25144 0.12883 11.26238
1.04000 4.69125 9.23851 0.13516 11.36777
1.06000 3.09079 11.15582 0.14195 11.47837
1.08000 2.46498 12.79362 0.14928 11.59459
1.10000 2.14178 14.28227 0.15720 11.71687
1.12000 2.11341 15.80468 0.16581 11.84572
1.14000 2.39999 17.41664 0.17521 11.98172
1.16000 3.18511 19.24373 0.18552 12.12553
1.18000 5.14078 21.28971 0.19690 12.27795
[...]
# Timing [Min/Max/Average]: 11h-15m-13s/11h-15m-17s/11h-15m-16s
#
# .-Input file : 04_BSE_11_diag.in
# | optics # [R OPT] Optics
# | bse # [R BSE] Bethe Salpeter Equation.
# | bsk # [R BSK] Bethe Salpeter Equation kernel
# | bss # [R BSS] Bethe Salpeter Equation solver
# | rim_cut # [R RIM CUT] Coulomb potential
# | ElecTemp= 0.02588 eV # Electronic Temperature
# | FFTGvecs= 60 Ry # [FFT] Plane-waves
# | BS_CPU= "4.6" # [PARALLEL] CPUs for each role
# | BS_ROLEs= "eh.k" # [PARALLEL] CPUs roles (k,eh,t)
# | RandQpts= 3000000 # [RIM] Number of random q-points in the BZ
# | RandGvec= 1 RL # [RIM] Coulomb interaction RS components
# | CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws X/Y/Z/XY..
# | % CUTBox
# | 0.00000 | 0.00000 | 60.00000 | # [CUT] [au] Box sides
# | %
# | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
# | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
# | CUTwsGvec= 0.000000 # [CUT] WS cutoff: number of G to be modified
# | BSEmod= "retarded" # [BSE] resonant/retarded/coupling
# | BSKmod= "SEX" # [BSE] IP/Hartree/HF/ALDA/SEX
# | BSSmod= "d" # [BSS] (h)aydock/(d)iagonalization/(i)nversion/(t)ddft`
# | BSENGexx= 60 Ry # [BSK] Exchange components
# | BSENGBlk= 357 RL # [BSK] Screened interaction block size
# | #WehCpl # [BSK] eh interaction included also in coupling
# | % BEnRange
# | 0.000000 | 5.000000 | eV # [BSS] Energy range
# | %
# | % BDmRange
# | 0.02500 | 0.02500 | eV # [BSS] Damping range
# | %
# | BEnSteps= 251 # [BSS] Energy steps
# | % BLongDir
# | 0.7071E-5 |0.7071E-5 | 0.000 | # [BSS] [cc] Electric Field
# | %
# | % BSEBands
# | 129 | 150 | # [BSK] Bands range
# | %
# | WRbsWF # [BSS] Write to disk excitonic the WFs
Code: Select all
#
# __ __ ________ ___ __ __ _______ ______
# /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\
# \ \ \ \ \\::: _ \ \\::\| \| \ \\::: _ \ \\:::_ \ \
# \:\_\ \ \\::(_) \ \\:. \ \\::(_) \/_\:\ \ \ \
# \::::_\/ \:: __ \ \\:.\-/\ \ \\:: _ \ \\:\ \ \ \
# \::\ \ \:.\ \ \ \\. \ \ \ \\::(_) \ \\:\_\ \ \
# \__\/ \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/
#
#
# GPL Version 4.4.0 Revision 148. (Based on r.16920 h.961a8d
# MPI Build
# http://www.yambo-code.org
#
# Absorption @ Q(1) [q->0 direction] :0.7071E-5 0.7071E-5 0.000
#
#
# - Energies are Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
# - Wavefunctions are Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
#
# - The Green`s function is Retarded -
# - Using the Length Gauge -
# - [r,Vnl] *is* included -
#
# BSK|Identifier :6579
# |Dimension :17424
# |Bands :129 - 150
# |Exchange [res]: yes
# |Correlation [res]: yes
# |Kernel`s coupling : no
# |Exchange [cpl]: no
# |Correlation [cpl]: no
# |W interaction is bare : no
# |ALDA kernel in R-space : no
# |RL vectors [exchange]:63131
# |RL vectors [correlation]:357
# |E/h energy range [ev]:-1.000000 - -1.000000
# |Coupling range [o/o]: 100.0000 - 100.0000
# W |Interaction is diagonal : no
# |Matrix size :357
# |Bands :1 - 300
# |e/h energy range [ev]:-1.000000 - -1.000000
# |Poles [o/o]: 100.0000
# |RL vectors in the sum :108857
# |[r,Vnl] included : yes
# |Field direction :0.7071E-5 0.7071E-5 0.000000
# |Coulomb Cutoff :box z
# |xc-Kernel :none
# RIM|RL components [col]:1
# |Random points [col]:3000000
#
# E/ev[1] EPS-Im[2] EPS-Re[3] EPSo-Im[4] EPSo-Re[5]
0.000000 0.000000 1.000001 0.000000 1.000000
0.200E-01 0.251E-09 1.00 0.578E-10 1.00
0.400E-01 0.503E-09 1.00 0.116E-09 1.00
0.600E-01 0.757E-09 1.00 0.174E-09 1.00
0.800E-01 0.101E-08 1.00 0.232E-09 1.00
0.100 0.128E-08 1.00 0.290E-09 1.00
0.120 0.154E-08 1.00 0.349E-09 1.00
0.140 0.181E-08 1.00 0.408E-09 1.00
0.160 0.209E-08 1.00 0.467E-09 1.00
0.180 0.238E-08 1.00 0.527E-09 1.00
0.200 0.268E-08 1.00 0.587E-09 1.00
0.220 0.299E-08 1.00 0.648E-09 1.00
0.240 0.332E-08 1.00 0.710E-09 1.00
0.260 0.366E-08 1.00 0.772E-09 1.00
0.280 0.402E-08 1.00 0.835E-09 1.00
0.300 0.440E-08 1.00 0.899E-09 1.00
0.320 0.480E-08 1.00 0.964E-09 1.00
0.3400 0.5234E-8 1.000 0.1030E-8 1.000
0.3600 0.5699E-8 1.000 0.1097E-8 1.000
0.3800 0.6202E-8 1.000 0.1165E-8 1.000
0.4000 0.6750E-8 1.000 0.1235E-8 1.000
0.4200 0.7349E-8 1.000 0.1306E-8 1.000
0.4400 0.8009E-8 1.000 0.1378E-8 1.000
0.4600 0.8743E-8 1.000 0.1452E-8 1.000
0.4800 0.9564E-8 1.000 0.1528E-8 1.000
0.5000 0.1049E-7 1.000 0.1605E-8 1.000
0.5200 0.1155E-7 1.000 0.1685E-8 1.000
0.5400 0.1277E-7 1.000 0.1767E-8 1.000
0.5600 0.1419E-7 1.000 0.1850E-8 1.000
0.5800 0.1586E-7 1.000 0.1937E-8 1.000
0.6000 0.1787E-7 1.000 0.2025E-8 1.000
0.6200 0.2033E-7 1.000 0.2117E-8 1.000
0.6400 0.2339E-7 1.000 0.2211E-8 1.000
0.6600 0.2728E-7 1.000 0.2309E-8 1.000
0.6800 0.3238E-7 1.000 0.2410E-8 1.000
0.7000 0.3928E-7 1.000 0.2515E-8 1.000
0.7200 0.4900E-7 1.000 0.2623E-8 1.000
0.7400 0.6342E-7 1.000 0.2736E-8 1.000
0.7600 0.8623E-7 1.000 0.2854E-8 1.000
0.7800 0.1255E-6 1.000 0.2976E-8 1.000
0.8000 0.2015E-6 1.000 0.3103E-8 1.000
0.8200 0.3712E-6 1.000 0.3237E-8 1.000
0.8400 0.7885E-6 1.000 0.3376E-8 1.000
0.8600 0.1282E-5 1.000 0.3523E-8 1.000
0.8800 0.7950E-6 1.000 0.3677E-8 1.000
0.9000 0.3891E-6 1.000 0.3838E-8 1.000
0.9200 0.2345E-6 1.000 0.4009E-8 1.000
0.9400 0.1838E-6 1.000 0.4190E-8 1.000
0.9600 0.1965E-6 1.000 0.4381E-8 1.000
0.9800 0.2984E-6 1.000 0.4584E-8 1.000
1.000 0.4697E-6 1.000 0.4800E-8 1.000
1.020 0.3353E-6 1.000 0.5030E-8 1.000
1.040 0.1832E-6 1.000 0.5277E-8 1.000
1.060 0.1207E-6 1.000 0.5543E-8 1.000
1.080 0.9624E-7 1.000 0.5828E-8 1.000
1.100 0.8363E-7 1.000 0.6138E-8 1.000
[...]
# Timing [Min/Max/Average]: 11h-15m-13s/11h-15m-17s/11h-15m-16s
#
# .-Input file : 04_BSE_11_diag.in
# | optics # [R OPT] Optics
# | bse # [R BSE] Bethe Salpeter Equation.
# | bsk # [R BSK] Bethe Salpeter Equation kernel
# | bss # [R BSS] Bethe Salpeter Equation solver
# | rim_cut # [R RIM CUT] Coulomb potential
# | ElecTemp= 0.02588 eV # Electronic Temperature
# | FFTGvecs= 60 Ry # [FFT] Plane-waves
# | BS_CPU= "4.6" # [PARALLEL] CPUs for each role
# | BS_ROLEs= "eh.k" # [PARALLEL] CPUs roles (k,eh,t)
# | RandQpts= 3000000 # [RIM] Number of random q-points in the BZ
# | RandGvec= 1 RL # [RIM] Coulomb interaction RS components
# | CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws X/Y/Z/XY..
# | % CUTBox
# | 0.00000 | 0.00000 | 60.00000 | # [CUT] [au] Box sides
# | %
# | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
# | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
# | CUTwsGvec= 0.000000 # [CUT] WS cutoff: number of G to be modified
# | BSEmod= "retarded" # [BSE] resonant/retarded/coupling
# | BSKmod= "SEX" # [BSE] IP/Hartree/HF/ALDA/SEX
# | BSSmod= "d" # [BSS] (h)aydock/(d)iagonalization/(i)nversion/(t)ddft`
# | BSENGexx= 60 Ry # [BSK] Exchange components
# | BSENGBlk= 357 RL # [BSK] Screened interaction block size
# | #WehCpl # [BSK] eh interaction included also in coupling
# | % BEnRange
# | 0.000000 | 5.000000 | eV # [BSS] Energy range
# | %
# | % BDmRange
# | 0.02500 | 0.02500 | eV # [BSS] Damping range
# | %
# | BEnSteps= 251 # [BSS] Energy steps
# | % BLongDir
# | 0.7071E-5 |0.7071E-5 | 0.000 | # [BSS] [cc] Electric Field
# | %
# | % BSEBands
# | 129 | 150 | # [BSK] Bands range
# | %
# | WRbsWF # [BSS] Write to disk excitonic the WFs
Code: Select all
#
# __ __ ________ ___ __ __ _______ ______
# /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\
# \ \ \ \ \\::: _ \ \\::\| \| \ \\::: _ \ \\:::_ \ \
# \:\_\ \ \\::(_) \ \\:. \ \\::(_) \/_\:\ \ \ \
# \::::_\/ \:: __ \ \\:.\-/\ \ \\:: _ \ \\:\ \ \ \
# \::\ \ \:.\ \ \ \\. \ \ \ \\::(_) \ \\:\_\ \ \
# \__\/ \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/
#
#
# GPL Version 4.4.0 Revision 148. (Based on r.16920 h.961a8d
# MPI Build
# http://www.yambo-code.org
#
# EELS @ Q(1) [q->0 direction]:0.7071E-5 0.7071E-5 0.000
#
#
# - Energies are Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
# - Wavefunctions are Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
#
# - The Green`s function is Retarded -
# - Using the Length Gauge -
# - [r,Vnl] *is* included -
#
# BSK|Identifier :6579
# |Dimension :17424
# |Bands :129 - 150
# |Exchange [res]: yes
# |Correlation [res]: yes
# |Kernel`s coupling : no
# |Exchange [cpl]: no
# |Correlation [cpl]: no
# |W interaction is bare : no
# |ALDA kernel in R-space : no
# |RL vectors [exchange]:63131
# |RL vectors [correlation]:357
# |E/h energy range [ev]:-1.000000 - -1.000000
# |Coupling range [o/o]: 100.0000 - 100.0000
# W |Interaction is diagonal : no
# |Matrix size :357
# |Bands :1 - 300
# |e/h energy range [ev]:-1.000000 - -1.000000
# |Poles [o/o]: 100.0000
# |RL vectors in the sum :108857
# |[r,Vnl] included : yes
# |Field direction :0.7071E-5 0.7071E-5 0.000000
# |Coulomb Cutoff :box z
# |xc-Kernel :none
# RIM|RL components [col]:1
# |Random points [col]:3000000
#
# E/ev[1] EEL-Im[2] EEL-Re[3] EELo-Im[4] EELo-Re[5]
#
0.000000 -0.000000 -0.999999 -0.000000 -1.000000
0.200E-01 0.251E-09 -1.00 0.578E-10 -1.00
0.400E-01 0.503E-09 -1.00 0.116E-09 -1.00
0.600E-01 0.757E-09 -1.00 0.174E-09 -1.00
0.800E-01 0.101E-08 -1.00 0.232E-09 -1.00
0.100 0.128E-08 -1.00 0.290E-09 -1.00
0.120 0.154E-08 -1.00 0.349E-09 -1.00
0.140 0.181E-08 -1.00 0.408E-09 -1.00
0.160 0.209E-08 -1.00 0.467E-09 -1.00
0.180 0.238E-08 -1.00 0.527E-09 -1.00
0.200 0.268E-08 -1.00 0.587E-09 -1.00
0.220 0.299E-08 -1.00 0.648E-09 -1.00
0.240 0.332E-08 -1.00 0.710E-09 -1.00
0.260 0.366E-08 -1.00 0.772E-09 -1.00
0.280 0.402E-08 -1.00 0.835E-09 -1.00
0.300 0.440E-08 -1.00 0.899E-09 -1.00
0.320 0.480E-08 -1.00 0.964E-09 -1.00
0.3400 0.5234E-8 -1.000 0.1030E-8 -1.000
0.3600 0.5699E-8 -1.000 0.1097E-8 -1.000
0.3800 0.6202E-8 -1.000 0.1165E-8 -1.000
0.4000 0.6750E-8 -1.000 0.1235E-8 -1.000
0.4200 0.7349E-8 -1.000 0.1306E-8 -1.000
0.4400 0.8009E-8 -1.000 0.1378E-8 -1.000
0.4600 0.8743E-8 -1.000 0.1452E-8 -1.000
0.4800 0.9564E-8 -1.000 0.1528E-8 -1.000
0.5000 0.1049E-7 -1.000 0.1605E-8 -1.000
0.5200 0.1155E-7 -1.000 0.1685E-8 -1.000
0.5400 0.1277E-7 -1.000 0.1767E-8 -1.000
0.5600 0.1419E-7 -1.000 0.1850E-8 -1.000
0.5800 0.1586E-7 -1.000 0.1937E-8 -1.000
0.6000 0.1787E-7 -1.000 0.2025E-8 -1.000
0.6200 0.2033E-7 -1.000 0.2117E-8 -1.000
0.6400 0.2339E-7 -1.000 0.2211E-8 -1.000
0.6600 0.2728E-7 -1.000 0.2309E-8 -1.000
0.6800 0.3238E-7 -1.000 0.2410E-8 -1.000
0.7000 0.3928E-7 -1.000 0.2515E-8 -1.000
0.7200 0.4900E-7 -1.000 0.2623E-8 -1.000
0.7400 0.6342E-7 -1.000 0.2736E-8 -1.000
0.7600 0.8623E-7 -1.000 0.2854E-8 -1.000
0.7800 0.1255E-6 -1.000 0.2976E-8 -1.000
0.8000 0.2015E-6 -1.000 0.3103E-8 -1.000
0.8200 0.3712E-6 -1.000 0.3237E-8 -1.000
0.8400 0.7885E-6 -1.000 0.3376E-8 -1.000
0.8600 0.1282E-5 -1.000 0.3523E-8 -1.000
0.8800 0.7950E-6 -1.000 0.3677E-8 -1.000
0.9000 0.3891E-6 -1.000 0.3838E-8 -1.000
0.9200 0.2345E-6 -1.000 0.4009E-8 -1.000
0.9400 0.1838E-6 -1.000 0.4190E-8 -1.000
0.9600 0.1965E-6 -1.000 0.4381E-8 -1.000
0.9800 0.2984E-6 -1.000 0.4584E-8 -1.000
1.000 0.4697E-6 -1.000 0.4800E-8 -1.000
1.020 0.3353E-6 -1.000 0.5030E-8 -1.000
1.040 0.1832E-6 -1.000 0.5277E-8 -1.000
1.060 0.1207E-6 -1.000 0.5543E-8 -1.000
1.080 0.9624E-7 -1.000 0.5828E-8 -1.000
1.100 0.8363E-7 -1.000 0.6138E-8 -1.000
# Timing [Min/Max/Average]: 11h-15m-13s/11h-15m-17s/11h-15m-16s
#
# .-Input file : 04_BSE_11_diag.in
# | optics # [R OPT] Optics
# | bse # [R BSE] Bethe Salpeter Equation.
# | bsk # [R BSK] Bethe Salpeter Equation kernel
# | bss # [R BSS] Bethe Salpeter Equation solver
# | rim_cut # [R RIM CUT] Coulomb potential
# | ElecTemp= 0.02588 eV # Electronic Temperature
# | FFTGvecs= 60 Ry # [FFT] Plane-waves
# | BS_CPU= "4.6" # [PARALLEL] CPUs for each role
# | BS_ROLEs= "eh.k" # [PARALLEL] CPUs roles (k,eh,t)
# | RandQpts= 3000000 # [RIM] Number of random q-points in the BZ
# | RandGvec= 1 RL # [RIM] Coulomb interaction RS components
# | CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws X/Y/Z/XY..
# | % CUTBox
# | 0.00000 | 0.00000 | 60.00000 | # [CUT] [au] Box sides
# | %
# | CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
# | CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
# | CUTwsGvec= 0.000000 # [CUT] WS cutoff: number of G to be modified
# | BSEmod= "retarded" # [BSE] resonant/retarded/coupling
# | BSKmod= "SEX" # [BSE] IP/Hartree/HF/ALDA/SEX
# | BSSmod= "d" # [BSS] (h)aydock/(d)iagonalization/(i)nversion/(t)ddft`
# | BSENGexx= 60 Ry # [BSK] Exchange components
# | BSENGBlk= 357 RL # [BSK] Screened interaction block size
# | #WehCpl # [BSK] eh interaction included also in coupling
# | % BEnRange
# | 0.000000 | 5.000000 | eV # [BSS] Energy range
# | %
# | % BDmRange
# | 0.02500 | 0.02500 | eV # [BSS] Damping range
# | %
# | BEnSteps= 251 # [BSS] Energy steps
# | % BLongDir
# | 0.7071E-5 |0.7071E-5 | 0.000 | # [BSS] [cc] Electric Field
# | %
# | % BSEBands
# | 129 | 150 | # [BSK] Bands range
# | %
# | WRbsWF # [BSS] Write to disk excitonic the WFs