Hi Davide,
Thanks for your suggestion. It works. I'm using version 5.0.3.
However, I got some strange results. For 'Gauge=length', the calculated eps is very large, i.e. 10^9. And the diagonal eps calculated with 'abs' and 'abs kerr' are not equal.
Report for 'Gauge=length'
Code: Select all
** ** ** **** **** ****** *******
//** ** **** /**/** **/** /*////** **/////**
//**** **//** /**//** ** /** /* /** ** //**
//** ** //** /** //*** /** /****** /** /**
/** **********/** //* /** /*//// **/** /**
/** /**//////**/** / /** /* /**//** **
/** /** /**/** /** /******* //*******
// // // // // /////// ///////
Version 5.0.3 Revision 19584 Hash 1cce2ba63
Branch is
MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
http://www.yambo-code.org
08/31/2021 at 08:56 yambo @ r103u05
==================================================
Cores-Threads : 12(CPU)-9(threads)
Cores-Threads : BS(environment)-3 1 4(CPUs)-k eh t(ROLEs)
MPI Cores : 12
Threads per core : 9
Threads total : 108
Nodes Computing : 3
Nodes IO : 1
Fragmented WFs : yes
CORE databases : .
Additional I/O : .
Communications : .
Input file : bse.in
Report file : ./r-BSEkerr_optics_dipoles_bss_bse_07
Verbose log/report : no
Log files : ./LOG
Job string : BSEkerr
Alt#1 string : SCREEN
Precision : SINGLE
[RD./SAVE//ns.db1]--------------------------------------------------------------
Bands : 40
K-points : 576
G-vectors : 21171 [RL space]
Components : 2695 [wavefunctions]
Symmetries : 1 [spatial]
Spinor components : 1
Spin polarizations : 1
Temperature : 0.000000 [eV]
Electrons : 16.00000
WF G-vectors : 4073
Max atoms/species : 2
No. of atom species : 2
Exact exchange fraction in XC : 0.000000
Exact exchange screening in XC : 0.000000
Magnetic symmetries : no
- S/N 002115 ---------------------------------------------- v.05.00.03 r.19584 -
[02] CORE Variables Setup
=========================
[02.01] Unit cells
==================
Cell kind : HCP
Atoms in the cell : B N
number of B atoms : 2
number of N atoms : 2
Alat factors : 4.72809 4.09465 12.50432 [a.u.]
Direct lattice volume : 242.0823 [a.u.]
Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ]
A[ 1 ]: 1.000000 0.000000 0.000000 [iru]
A[ 2 ]: -0.500000 1.000000 0.000000 [iru]
A[ 3 ]: 0.000000 0.000000 1.000000 [iru]
Recip. lattice volume : 1.024653 [a.u.]
Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ]
B[ 1 ]: 1.000000 0.500000 0.000000 [iku]
B[ 2 ]: 0.000000 1.000000 0.000000 [iku]
B[ 3 ]: 0.000000 0.000000 1.000000 [iku]
[02.02] Symmetries
==================
Inversion symmetry : no
Spatial inversion : no
K-space Time-reversal : no
Magnetic symmetries : no
Group table correct : yes
Symmetries units : [cc]
[S 1]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
[02.03] Reciprocal space
========================
nG shells : 1116
nG charge : 21171
nG WFs : 4073
nC WFs : 2695
G-vecs. in first 80 shells: [ Number ]
1 3 5 7 13 25 37 39 51
53 65 71 83 95 107 109 121 127
139 151 163 175 187 189 201 213 225
237 249 251 263 287 311 323 335 359
371 373 397 403 415 427 439 463 475
487 499 511 513 537 549 561 573 585
591 603 627 639 651 663 675 677 689
713 737 749 761 785 809 821 833 845
869 881 883 907 931 943 955 967
...
Shell energy in first 80 shells: [ mHa ]
0.00000 126.244 504.975 1136.19 1177.32 1303.57 1682.30 2019.90 2313.52
3156.09 3197.22 3531.97 3658.22 4036.95 4333.42 4544.77 4668.17 4709.30
4835.54 5214.27 5551.87 5722.10 5845.49 6185.94 6688.07 6729.20 7363.27
7865.39 8076.75 8079.60 8241.27 8367.51 8746.25 9254.07 9256.92 9377.46
9717.92 10225.7 10261.2 10595.9 10722.2 10895.2 11100.9 11397.4 11403.1
11611.6 11732.1 12615.8 12624.4 12786.0 12788.9 13752.0 13757.7 13801.7
14127.9 14254.1 14427.2 14632.9 14935.0 15140.7 15264.1 15275.5 15305.2
15431.5 15810.2 16147.8 16156.3 16320.9 16441.4 16452.8 16781.9 17284.0
17325.1 17333.7 18179.1 18461.3 18467.0 18672.7 18675.5 18807.5
...
[02.04] K-grid lattice
======================
Compatible Grid is : 3D
Base K vectors : K_min[ 1 ] K_min[ 2 ] K_min[ 3 ]
K_min[ 1 ] : -0.833333E-1 -0.745058E-8 0.00000 [rlu]
K_min[ 2 ] : 0.000000 0.083333 0.000000 [rlu]
K_min[ 3 ] : 0.000000 0.000000 0.250000 [rlu]
Grid dimensions : 12 12 4
K lattice UC volume : 0.001779 [a.u.]
[02.05] Energies & Occupations
==============================
[X] === General ===
[X] Electronic Temperature : 0.000000 0.000000 [eV K]
[X] Bosonic Temperature : 0.000000 0.000000 [eV K]
[X] Finite Temperature mode : no
[X] El. density : 0.44602E+24 [cm-3]
[X] Fermi Level : 4.782450 [eV]
[X] === Gaps and Widths ===
[X] Conduction Band Min : 4.308568 [eV]
[X] Valence Band Max : 0.000000 [eV]
[X] Filled Bands : 8
[X] Empty Bands : 9 40
[X] Direct Gap : 4.673592 [eV]
[X] Direct Gap localized at k-point : 211
[X] Indirect Gap : 4.308568 [eV]
[X] Indirect Gap between k-points : 211 25
[X] Last valence band width : 3.198007 [eV]
[X] 1st conduction band width : 4.079237 [eV]
[03] Transferred momenta grid and indexing
==========================================
[RD./SAVE//ndb.kindx]-----------------------------------------------------------
Fragmentation : no
Polarization last K : 576
QP states : 1 576
X grid is uniform : yes
Grids : X B S
BS scattering : yes
COLL scattering : no
Sigma scattering : yes
X scattering : yes
- S/N 002115 ---------------------------------------------- v.05.00.03 r.19584 -
IBZ Q-points : 576
BZ Q-points : 576
K/Q-points units:
rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units
Q [ 1]: 0.000000 0.000000 0.000000 [rlu]
Q [ 2]: 0.000000 0.000000 0.250000 [rlu]
Q [ 3]: 0.000000 0.000000 -0.500000 [rlu]
Q [ 4]: 0.000000 0.000000 -0.250000 [rlu]
Q [ 5]: 0.000000 0.083333 0.000000 [rlu]
Q [ 6]: 0.000000 0.083333 0.250000 [rlu]
Q [ 7]: 0.000000 0.083333 -0.500000 [rlu]
Q [ 8]: 0.000000 0.083333 -0.250000 [rlu]
Q [ 9]: 0.000000 0.166667 0.000000 [rlu]
Q [ 10]: 0.000000 0.166667 0.250000 [rlu]
Q [ 11]: 0.000000 0.166667 -0.500000 [rlu]
Q [ 12]: 0.000000 0.166667 -0.250000 [rlu]
Q [ 13]: 0.000000 0.250000 0.000000 [rlu]
Q [ 14]: 0.000000 0.250000 0.250000 [rlu]
Q [ 15]: 0.000000 0.250000 -0.500000 [rlu]
Q [ 16]: 0.000000 0.250000 -0.250000 [rlu]
Q [ 17]: 0.000000 0.333333 0.000000 [rlu]
Q [ 18]: 0.000000 0.333333 0.250000 [rlu]
Q [ 19]: 0.000000 0.333333 -0.500000 [rlu]
Q [ 20]: 0.000000 0.333333 -0.250000 [rlu]
Q [ 21]: 0.000000 0.416667 0.000000 [rlu]
Q [ 22]: 0.000000 0.416667 0.250000 [rlu]
Q [ 23]: 0.000000 0.416667 -0.500000 [rlu]
Q [ 24]: 0.000000 0.416667 -0.250000 [rlu]
Q [ 25]: 0.000000 -0.500000 0.000000 [rlu]
Q [ 26]: 0.000000 -0.500000 0.250000 [rlu]
Q [ 27]: 0.000000 -0.500000 -0.500000 [rlu]
Q [ 28]: 0.000000 -0.500000 -0.250000 [rlu]
Q [ 29]: 0.000000 -0.416667 0.000000 [rlu]
Q [ 30]: 0.000000 -0.416667 0.250000 [rlu]
Q [ 31]: 0.000000 -0.416667 -0.500000 [rlu]
Q [ 32]: 0.000000 -0.416667 -0.250000 [rlu]
Q [ 33]: 0.000000 -0.333333 0.000000 [rlu]
Q [ 34]: 0.000000 -0.333333 0.250000 [rlu]
Q [ 35]: 0.000000 -0.333333 -0.500000 [rlu]
Q [ 36]: 0.000000 -0.333333 -0.250000 [rlu]
Q [ 37]: 0.000000 -0.250000 0.000000 [rlu]
Q [ 38]: 0.000000 -0.250000 0.250000 [rlu]
Q [ 39]: 0.000000 -0.250000 -0.500000 [rlu]
Q [ 40]: 0.000000 -0.250000 -0.250000 [rlu]
Q [ 41]: 0.000000 -0.166667 0.000000 [rlu]
Q [ 42]: 0.000000 -0.166667 0.250000 [rlu]
Q [ 43]: 0.000000 -0.166667 -0.500000 [rlu]
Q [ 44]: 0.000000 -0.166667 -0.250000 [rlu]
Q [ 45]: 0.000000 -0.083333 0.000000 [rlu]
Q [ 46]: 0.000000 -0.083333 0.250000 [rlu]
Q [ 47]: 0.000000 -0.083333 -0.500000 [rlu]
Q [ 48]: 0.000000 -0.083333 -0.250000 [rlu]
Q [ 49]: 0.833333E-1 0.745058E-8 0.00000 [rlu]
Q [ 50]: 0.833333E-1 0.745058E-8 0.250000 [rlu]
Remaining 526 points informations can be written running with -fatlog
[04] Dipoles
============
[RD./SAVE//ndb.dipoles]---------------------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ) : 576 576 576 576
RL vectors : 4077 [WF]
Fragmentation : yes
Electronic Temperature : 0.000000 [K]
Bosonic Temperature : 0.000000 [K]
DIP band range : 1 40
DIP band range limits : 40 1
DIP e/h energy range : -1.000000 -1.000000 [eV]
RL vectors in the sum : 4077
[r,Vnl] included : yes
Bands ordered : no
Direct v evaluation : no
Approach used : G-space v
Dipoles computed : R V P
Wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
- S/N 002115 ---------------------------------------------- v.05.00.03 r.19584 -
[WARNING] [r,Vnl^pseudo] included in position and velocity dipoles.
[WARNING] In case H contains other non local terms, these are neglected
[05] Bethe Salpeter Equation @q1
================================
[05.01] Transition Groups build-up @q1
======================================
[BSK] Transition groups (total): 576
[BSK] Size (resonant): 3456
[BSK] (total): 3456
[BSK] Matricies : 1
[05.02] Independent Particles properties @q1
============================================
[RD./SAVE//ndb.dipoles]---------------------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ) : 576 576 576 576
RL vectors : 4077 [WF]
Fragmentation : yes
Electronic Temperature : 0.000000 [K]
Bosonic Temperature : 0.000000 [K]
DIP band range : 1 40
DIP band range limits : 40 1
DIP e/h energy range : -1.000000 -1.000000 [eV]
RL vectors in the sum : 4077
[r,Vnl] included : yes
Bands ordered : no
Direct v evaluation : no
Approach used : G-space v
Dipoles computed : R V P
Wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
- S/N 002115 ---------------------------------------------- v.05.00.03 r.19584 -
[05.03] BSE Kernel @q1 (Resonant CORRRELATION EXCHANGE)
=======================================================
[BSE] Exchange components : 151
[RD./BSEkerr//ndb.BS_PAR_Q1]----------------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ) : 576 576 576 576
RL vectors : 4077 [WF]
Coulomb cutoff potential : none
Fragmentation : no
BS kernel wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Static diel. fun. energies : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
[K] Identifier : 4043
[K] Dimension : 3456
[K] Bands : 6 10
[K] Exchange : yes
[K] Correlation : yes
[K] Kernel`s coupling : no
[K] Exchange : no
[K] Correlation : no
[K] W interaction is bare : no
[K] ALDA kernel in R-space : no
[K] RL vectors : 151 [exchange]
[K] RL vectors : 53 [correlation]
[K] E/h energy range : -1.000000 -1.000000 [eV]
[K] Coupling range : 100.0000 100.0000 [o/o]
[W] Interaction is diagonal : no
[W] Matrix size : 53
[W] Bands : 1 40
[W] e/h energy range : -1.000000 -1.000000 [eV]
[W] Poles : 100.0000 [o/o]
[W] RL vectors in the sum : 4077
[W] [r,Vnl] included : yes
[W] Field direction : 0.577350E-5 0.577350E-5 0.577350E-5
[W] Coulomb Cutoff : none
[W] xc-Kernel : none
[RIM] RL components : 0 [col]
[RIM] Random points : 0 [col]
[SOC] Perturbative SOC : no
[IO] Kernel triangular : no
- S/N 002115 ---------------------------------------------- v.05.00.03 r.19584 -
Kernel cutoff : 0.000000
Kernel maxval : 0.000000
Kernel complete : yes
Kernel cutoff : 0.000000
Kernel maxval : 0.000000
[06] BSE solver(s) @q1
======================
[SLK-Digonalization] Pools : 3
[SLK-Digonalization] BLACS grid : 2 2
[06.01] Diago Solver @q1
========================
[RD./BSEkerr//ndb.BS_diago_Q1]--------------------------------------------------
BS kernel energies : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
[K] Identifier : 0
[K] Dimension : 3456
[K] Bands : 6 10
[K] Exchange : yes
[K] Correlation : yes
[K] Kernel`s coupling : no
[K] Exchange : no
[K] Correlation : no
[K] W interaction is bare : no
[K] ALDA kernel in R-space : no
[K] RL vectors : 151 [exchange]
[K] RL vectors : 53 [correlation]
[K] E/h energy range : -1.000000 -1.000000 [eV]
[K] Coupling range : 100.0000 100.0000 [o/o]
[W] Interaction is diagonal : no
[W] Matrix size : 53
[W] Bands : 1 40
[W] e/h energy range : -1.000000 -1.000000 [eV]
[W] Poles : 100.0000 [o/o]
[W] RL vectors in the sum : 4077
[W] [r,Vnl] included : yes
[W] Field direction : 0.577350E-5 0.577350E-5 0.577350E-5
[W] Coulomb Cutoff : none
[W] xc-Kernel : none
[RIM] RL components : 0 [col]
[RIM] Random points : 0 [col]
[SOC] Perturbative SOC : no
[IO] Kernel triangular : no
[BSS] Eigenstates included : yes
[BSS] Field direction : 0.100000E-4 0.00000 0.00000
[BSS] Eigenstates computed : 3456
[BSS] Number of BSE matricies : 1
- S/N 002115 ---------------------------------------------- v.05.00.03 r.19584 -
[07] Timing Overview
====================
Clock: global (MAX - min (if any spread is present) clocks)
io_ATMPROJ_pwscf : 0.0002s P1 [MAX] 0.0000s P3 [min]
IO_and_Messaging_switch : 0.0000s P4 ( 4 calls, 0.007 msec avg) [MAX] 0.0000s P7 ( 4 calls, 0.006 msec a
vg) [min]
io_KB_abinit : 0.0001s P12 [MAX] 0.0000s P6 [min]
io_COL_CUT : 0.0003s P4 [MAX] 0.0003s P7 [min]
io_Double_Grid : 0.0007s P4 [MAX] 0.0003s P10 [min]
io_HF : 0.0006s P1 [MAX] 0.0005s P7 [min]
eval_G_minus_G : 0.0165s P10 [MAX] 0.0022s P4 [min]
io_fragment : 0.0034s P12 [MAX] 0.0024s P7 [min]
io_WF : 0.0051s P3 [MAX] 0.0039s P11 [min]
io_KB_pwscf : 0.0059s P10 [MAX] 0.0058s P7 [min]
io_X : 0.0303s P4 ( 4 calls, 7.572 msec avg) [MAX] 0.0135s P7 ( 4 calls, 3.377 msec a
vg) [min]
io_GROT : 0.0156s P9 ( 3 calls, 5.185 msec avg) [MAX] 0.0143s P1 ( 3 calls, 4.780 msec a
vg) [min]
Dipoles : 0.0156s P6 [MAX] 0.0147s P4 [min]
T_space IP : 0.0433s P10 [MAX] 0.0429s P12 [min]
io_QINDX : 0.0451s P4 ( 2 calls, 22.563 msec avg) [MAX] 0.0429s P9 ( 2 calls, 21.460 msec a
vg) [min]
io_BSS_diago : 0.0499s P7 [MAX] 0.0471s P9 [min]
io_DIPOLES : 0.0812s P7 ( 197 calls, 0.412 msec avg) [MAX] 0.0786s P11 ( 197 calls, 0.399 msec
avg) [min]
Diago Solver : 0.2124s P1 [MAX] 0.1315s P5 [min]
io_BS : 1.1847s P7 (13849 calls, 0.000 sec avg) [MAX] 1.0462s P11 (13825 calls, 0.000 sec av
g) [min]
[08] Memory Overview
====================
Memory Usage: global (Only MASTER cpu here). [O] stands for group 'O'
Memory treshold are: 73.31400 [Mb] (basic treshold) 733.1400 [Mb] (SAVEs treshold)
Max memory used : 129.7930 [Mb]
[09] Game Over & Game summary
=============================
08/31/2021 at 08:56 yambo @ r103u05 [start]
08/31/2021 at 08:56 [end]
Timing [Min/Max/Average]: 02s/02s/02s
[Time-Profile]: 02s
.-ACKNOWLEDGMENT
|
| The users of YAMBO have little formal obligations with respect to
| the YAMBO group (those specified in the GNU General Public
| License, http://www.gnu.org/copyleft/gpl.txt). However, it is
| common practice in the scientific literature, to acknowledge the
| efforts of people that have made the research possible. In this
| spirit, please find below the reference we kindly ask you to use
| in order to acknowledge YAMBO
|
| Many-body perturbation theory calculations using the yambo code
| D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo,
| M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito,
| M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini.
| J. Phys.: Condens. Matter 31, 325902 (2019).
|
| Yambo: An ab initio tool for excited state calculations
| A. Marini, C. Hogan, M. Grüning, D. Varsano
| Computer Physics Communications 180, 1392 (2009).
|
.-Input file bse.in
| optics # [R] Linear Response optical properties
| dipoles # [R] Oscillator strenghts (or dipoles)
| bss # [R] BSE solver
| bse # [R][BSE] Bethe Salpeter Equation.
| NLogCPUs= 1 # [PARALLEL] Live-timing CPU`s (0 for all)
| FFTGvecs= 4077 RL # [FFT] Plane-waves
| DIP_CPU= "2.2.3" # [PARALLEL] CPUs for each role
| DIP_ROLEs= "v.c.k" # [PARALLEL] CPUs roles (k,c,v)
| DIP_Threads= 9 # [OPENMP/X] Number of threads for dipoles
| BS_CPU= "3 1 4" # [PARALLEL] CPUs for each role
| BS_ROLEs= "k eh t" # [PARALLEL] CPUs roles (k,eh,t)
| BS_nCPU_LinAlg_INV= 4 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
| BS_nCPU_LinAlg_DIAGO= 4 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
| X_Threads=0 # [OPENMP/X] Number of threads for response functions
| K_Threads= 9 # [OPENMP/BSK] Number of threads for response functions
| BSEmod= "resonant" # [BSE] resonant/retarded/coupling
| BSKmod= "SEX" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc
| BSSmod= "d" # [BSS] (h)aydock/(d)iagonalization/(s)lepc/(i)nversion/(t)ddft`
| % DipBands
| 6 | 10 | # [DIP] Bands range for dipoles
| %
| BSENGexx= 10 Ry # [BSK] Exchange components
| BSENGBlk= 6 Ry # [BSK] Screened interaction block size [if -1 uses all the G-vectors of W(q,G,Gp)]
| #WehCpl # [BSK] eh interaction included also in coupling
| AnHall # [BSE] Add the anomalous Hall effect to eps if using length gauge
| BSEprop= "abs kerr" # [BSS] abs/kerr/magn/dichr trace
| % BSEQptR
| 1 | 1 | # [BSK] Transferred momenta range
| %
| % BSEBands
| 6 | 10 | # [BSK] Bands range
| %
| % BEnRange
| 0.00000 | 10.00000 | eV # [BSS] Energy range
| %
| % BDmRange
| 0.100000 | 0.100000 | eV # [BSS] Damping range
| %
| BEnSteps= 1001 # [BSS] Energy steps
| % BLongDir
| 0.100000E-4 | 0.00000 | 0.00000 # [BSS] [cc] Electric Field
| %
| WRbsWF # [BSS] Write to disk excitonic the WFs
Report for 'Gauge=velocity'
Code: Select all
: ::: ::: :::: :::: ::::::::: ::::::::
:+: :+: :+: :+: +:+:+: :+:+:+ :+: :+: :+: :+
+:+ +:+ +:+ +:+ +:+ +:+:+ +:+ +:+ +:+ +:+ +:+
+#++: +#++:++#++: +#+ +:+ +#+ +#++:++#+ +#+ +:+
+#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+
#+# #+# #+# #+# #+# #+# #+# #+# #+#
### ### ### ### ### ######### ########
Version 5.0.3 Revision 19584 Hash 1cce2ba63
Branch is
MPI+OpenMP+SLK+SLEPC+HDF5_MPI_IO Build
http://www.yambo-code.org
08/31/2021 at 08:46 yambo @ r103u05
==================================================
Cores-Threads : 12(CPU)-9(threads)
Cores-Threads : BS(environment)-3 1 4(CPUs)-k eh t(ROLEs)
MPI Cores : 12
Threads per core : 9
Threads total : 108
Nodes Computing : 3
Nodes IO : 1
Fragmented WFs : yes
CORE databases : .
Additional I/O : .
Communications : .
Input file : bse.in
Report file : ./r-BSEkerr_optics_dipoles_bss_bse_06
Verbose log/report : no
Log files : ./LOG
Job string : BSEkerr
Alt#1 string : SCREEN
Precision : SINGLE
[RD./SAVE//ns.db1]--------------------------------------------------------------
Bands : 40
K-points : 576
G-vectors : 21171 [RL space]
Components : 2695 [wavefunctions]
Symmetries : 1 [spatial]
Spinor components : 1
Spin polarizations : 1
Temperature : 0.000000 [eV]
Electrons : 16.00000
WF G-vectors : 4073
Max atoms/species : 2
No. of atom species : 2
Exact exchange fraction in XC : 0.000000
Exact exchange screening in XC : 0.000000
Magnetic symmetries : no
- S/N 002115 ---------------------------------------------- v.05.00.03 r.19584 -
[02] CORE Variables Setup
=========================
[02.01] Unit cells
==================
Cell kind : HCP
Atoms in the cell : B N
number of B atoms : 2
number of N atoms : 2
Alat factors : 4.72809 4.09465 12.50432 [a.u.]
Direct lattice volume : 242.0823 [a.u.]
Direct lattice vectors: A[ 1 ] A[ 2 ] A[ 3 ]
A[ 1 ]: 1.000000 0.000000 0.000000 [iru]
A[ 2 ]: -0.500000 1.000000 0.000000 [iru]
A[ 3 ]: 0.000000 0.000000 1.000000 [iru]
Recip. lattice volume : 1.024653 [a.u.]
Recip. lattice vectors: B[ 1 ] B[ 2 ] B[ 3 ]
B[ 1 ]: 1.000000 0.500000 0.000000 [iku]
B[ 2 ]: 0.000000 1.000000 0.000000 [iku]
B[ 3 ]: 0.000000 0.000000 1.000000 [iku]
[02.02] Symmetries
==================
Inversion symmetry : no
Spatial inversion : no
K-space Time-reversal : no
Magnetic symmetries : no
Group table correct : yes
Symmetries units : [cc]
[S 1]: 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
[02.03] Reciprocal space
========================
nG shells : 1116
nG charge : 21171
nG WFs : 4073
nC WFs : 2695
G-vecs. in first 80 shells: [ Number ]
1 3 5 7 13 25 37 39 51
53 65 71 83 95 107 109 121 127
139 151 163 175 187 189 201 213 225
237 249 251 263 287 311 323 335 359
371 373 397 403 415 427 439 463 475
487 499 511 513 537 549 561 573 585
591 603 627 639 651 663 675 677 689
713 737 749 761 785 809 821 833 845
869 881 883 907 931 943 955 967
...
Shell energy in first 80 shells: [ mHa ]
0.00000 126.244 504.975 1136.19 1177.32 1303.57 1682.30 2019.90 2313.52
3156.09 3197.22 3531.97 3658.22 4036.95 4333.42 4544.77 4668.17 4709.30
4835.54 5214.27 5551.87 5722.10 5845.49 6185.94 6688.07 6729.20 7363.27
7865.39 8076.75 8079.60 8241.27 8367.51 8746.25 9254.07 9256.92 9377.46
9717.92 10225.7 10261.2 10595.9 10722.2 10895.2 11100.9 11397.4 11403.1
11611.6 11732.1 12615.8 12624.4 12786.0 12788.9 13752.0 13757.7 13801.7
14127.9 14254.1 14427.2 14632.9 14935.0 15140.7 15264.1 15275.5 15305.2
15431.5 15810.2 16147.8 16156.3 16320.9 16441.4 16452.8 16781.9 17284.0
17325.1 17333.7 18179.1 18461.3 18467.0 18672.7 18675.5 18807.5
...
[02.04] K-grid lattice
======================
Compatible Grid is : 3D
Base K vectors : K_min[ 1 ] K_min[ 2 ] K_min[ 3 ]
K_min[ 1 ] : -0.833333E-1 -0.745058E-8 0.00000 [rlu]
K_min[ 2 ] : 0.000000 0.083333 0.000000 [rlu]
K_min[ 3 ] : 0.000000 0.000000 0.250000 [rlu]
Grid dimensions : 12 12 4
K lattice UC volume : 0.001779 [a.u.]
[02.05] Energies & Occupations
==============================
[X] === General ===
[X] Electronic Temperature : 0.000000 0.000000 [eV K]
[X] Bosonic Temperature : 0.000000 0.000000 [eV K]
[X] Finite Temperature mode : no
[X] El. density : 0.44602E+24 [cm-3]
[X] Fermi Level : 4.782450 [eV]
[X] === Gaps and Widths ===
[X] Conduction Band Min : 4.308568 [eV]
[X] Valence Band Max : 0.000000 [eV]
[X] Filled Bands : 8
[X] Empty Bands : 9 40
[X] Direct Gap : 4.673592 [eV]
[X] Direct Gap localized at k-point : 211
[X] Indirect Gap : 4.308568 [eV]
[X] Indirect Gap between k-points : 211 25
[X] Last valence band width : 3.198007 [eV]
[X] 1st conduction band width : 4.079237 [eV]
[03] Transferred momenta grid and indexing
==========================================
[RD./SAVE//ndb.kindx]-----------------------------------------------------------
Fragmentation : no
Polarization last K : 576
QP states : 1 576
X grid is uniform : yes
Grids : X B S
BS scattering : yes
COLL scattering : no
Sigma scattering : yes
X scattering : yes
- S/N 002115 ---------------------------------------------- v.05.00.03 r.19584 -
IBZ Q-points : 576
BZ Q-points : 576
K/Q-points units:
rlu = crystal or reduced units; cc = cartesian coordinates; iku = interal k-units
Q [ 1]: 0.000000 0.000000 0.000000 [rlu]
Q [ 2]: 0.000000 0.000000 0.250000 [rlu]
Q [ 3]: 0.000000 0.000000 -0.500000 [rlu]
Q [ 4]: 0.000000 0.000000 -0.250000 [rlu]
Q [ 5]: 0.000000 0.083333 0.000000 [rlu]
Q [ 6]: 0.000000 0.083333 0.250000 [rlu]
Q [ 7]: 0.000000 0.083333 -0.500000 [rlu]
Q [ 8]: 0.000000 0.083333 -0.250000 [rlu]
Q [ 9]: 0.000000 0.166667 0.000000 [rlu]
Q [ 10]: 0.000000 0.166667 0.250000 [rlu]
Q [ 11]: 0.000000 0.166667 -0.500000 [rlu]
Q [ 12]: 0.000000 0.166667 -0.250000 [rlu]
Q [ 13]: 0.000000 0.250000 0.000000 [rlu]
Q [ 14]: 0.000000 0.250000 0.250000 [rlu]
Q [ 15]: 0.000000 0.250000 -0.500000 [rlu]
Q [ 16]: 0.000000 0.250000 -0.250000 [rlu]
Q [ 17]: 0.000000 0.333333 0.000000 [rlu]
Q [ 18]: 0.000000 0.333333 0.250000 [rlu]
Q [ 19]: 0.000000 0.333333 -0.500000 [rlu]
Q [ 20]: 0.000000 0.333333 -0.250000 [rlu]
Q [ 21]: 0.000000 0.416667 0.000000 [rlu]
Q [ 22]: 0.000000 0.416667 0.250000 [rlu]
Q [ 23]: 0.000000 0.416667 -0.500000 [rlu]
Q [ 24]: 0.000000 0.416667 -0.250000 [rlu]
Q [ 25]: 0.000000 -0.500000 0.000000 [rlu]
Q [ 26]: 0.000000 -0.500000 0.250000 [rlu]
Q [ 27]: 0.000000 -0.500000 -0.500000 [rlu]
Q [ 28]: 0.000000 -0.500000 -0.250000 [rlu]
Q [ 29]: 0.000000 -0.416667 0.000000 [rlu]
Q [ 30]: 0.000000 -0.416667 0.250000 [rlu]
Q [ 31]: 0.000000 -0.416667 -0.500000 [rlu]
Q [ 32]: 0.000000 -0.416667 -0.250000 [rlu]
Q [ 33]: 0.000000 -0.333333 0.000000 [rlu]
Q [ 34]: 0.000000 -0.333333 0.250000 [rlu]
Q [ 35]: 0.000000 -0.333333 -0.500000 [rlu]
Q [ 36]: 0.000000 -0.333333 -0.250000 [rlu]
Q [ 37]: 0.000000 -0.250000 0.000000 [rlu]
Q [ 38]: 0.000000 -0.250000 0.250000 [rlu]
Q [ 39]: 0.000000 -0.250000 -0.500000 [rlu]
Q [ 40]: 0.000000 -0.250000 -0.250000 [rlu]
Q [ 41]: 0.000000 -0.166667 0.000000 [rlu]
Q [ 42]: 0.000000 -0.166667 0.250000 [rlu]
Q [ 43]: 0.000000 -0.166667 -0.500000 [rlu]
Q [ 44]: 0.000000 -0.166667 -0.250000 [rlu]
Q [ 45]: 0.000000 -0.083333 0.000000 [rlu]
Q [ 46]: 0.000000 -0.083333 0.250000 [rlu]
Q [ 47]: 0.000000 -0.083333 -0.500000 [rlu]
Q [ 48]: 0.000000 -0.083333 -0.250000 [rlu]
Q [ 49]: 0.833333E-1 0.745058E-8 0.00000 [rlu]
Q [ 50]: 0.833333E-1 0.745058E-8 0.250000 [rlu]
Remaining 526 points informations can be written running with -fatlog
[04] Dipoles
============
[RD./SAVE//ndb.dipoles]---------------------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ) : 576 576 576 576
RL vectors : 4077 [WF]
Fragmentation : yes
Electronic Temperature : 0.000000 [K]
Bosonic Temperature : 0.000000 [K]
DIP band range : 1 40
DIP band range limits : 40 1
DIP e/h energy range : -1.000000 -1.000000 [eV]
RL vectors in the sum : 4077
[r,Vnl] included : yes
Bands ordered : no
Direct v evaluation : no
Approach used : G-space v
Dipoles computed : R V P
Wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
- S/N 002115 ---------------------------------------------- v.05.00.03 r.19584 -
[WARNING] [r,Vnl^pseudo] included in position and velocity dipoles.
[WARNING] In case H contains other non local terms, these are neglected
[05] Bethe Salpeter Equation @q1
================================
[05.01] Transition Groups build-up @q1
======================================
[BSK] Transition groups (total): 576
[BSK] Size (resonant): 3456
[BSK] (total): 3456
[BSK] Matricies : 1
[05.02] Independent Particles properties @q1
============================================
[RD./SAVE//ndb.dipoles]---------------------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ) : 576 576 576 576
RL vectors : 4077 [WF]
Fragmentation : yes
Electronic Temperature : 0.000000 [K]
Bosonic Temperature : 0.000000 [K]
DIP band range : 1 40
DIP band range limits : 40 1
DIP e/h energy range : -1.000000 -1.000000 [eV]
RL vectors in the sum : 4077
[r,Vnl] included : yes
Bands ordered : no
Direct v evaluation : no
Approach used : G-space v
Dipoles computed : R V P
Wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
- S/N 002115 ---------------------------------------------- v.05.00.03 r.19584 -
[05.03] BSE Kernel @q1 (Resonant CORRRELATION EXCHANGE)
=======================================================
[BSE] Exchange components : 151
[RD./BSEkerr//ndb.BS_PAR_Q1]----------------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ) : 576 576 576 576
RL vectors : 4077 [WF]
Coulomb cutoff potential : none
Fragmentation : no
BS kernel wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Static diel. fun. energies : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
[K] Identifier : 4043
[K] Dimension : 3456
[K] Bands : 6 10
[K] Exchange : yes
[K] Correlation : yes
[K] Kernel`s coupling : no
[K] Exchange : no
[K] Correlation : no
[K] W interaction is bare : no
[K] ALDA kernel in R-space : no
[K] RL vectors : 151 [exchange]
[K] RL vectors : 53 [correlation]
[K] E/h energy range : -1.000000 -1.000000 [eV]
[K] Coupling range : 100.0000 100.0000 [o/o]
[W] Interaction is diagonal : no
[W] Matrix size : 53
[W] Bands : 1 40
[W] e/h energy range : -1.000000 -1.000000 [eV]
[W] Poles : 100.0000 [o/o]
[W] RL vectors in the sum : 4077
[W] [r,Vnl] included : yes
[W] Field direction : 0.577350E-5 0.577350E-5 0.577350E-5
[W] Coulomb Cutoff : none
[W] xc-Kernel : none
[RIM] RL components : 0 [col]
[RIM] Random points : 0 [col]
[SOC] Perturbative SOC : no
[IO] Kernel triangular : no
- S/N 002115 ---------------------------------------------- v.05.00.03 r.19584 -
Kernel cutoff : 0.000000
Kernel maxval : 0.000000
Kernel complete : yes
Kernel cutoff : 0.000000
Kernel maxval : 0.000000
[06] BSE solver(s) @q1
======================
[SLK-Digonalization] Pools : 3
[SLK-Digonalization] BLACS grid : 2 2
[06.01] Diago Solver @q1
========================
[RD./BSEkerr//ndb.BS_diago_Q1]--------------------------------------------------
BS kernel energies : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
[K] Identifier : 0
[K] Dimension : 3456
[K] Bands : 6 10
[K] Exchange : yes
[K] Correlation : yes
[K] Kernel`s coupling : no
[K] Exchange : no
[K] Correlation : no
[K] W interaction is bare : no
[K] ALDA kernel in R-space : no
[K] RL vectors : 151 [exchange]
[K] RL vectors : 53 [correlation]
[K] E/h energy range : -1.000000 -1.000000 [eV]
[K] Coupling range : 100.0000 100.0000 [o/o]
[W] Interaction is diagonal : no
[W] Matrix size : 53
[W] Bands : 1 40
[W] e/h energy range : -1.000000 -1.000000 [eV]
[W] Poles : 100.0000 [o/o]
[W] RL vectors in the sum : 4077
[W] [r,Vnl] included : yes
[W] Field direction : 0.577350E-5 0.577350E-5 0.577350E-5
[W] Coulomb Cutoff : none
[W] xc-Kernel : none
[RIM] RL components : 0 [col]
[RIM] Random points : 0 [col]
[SOC] Perturbative SOC : no
[IO] Kernel triangular : no
[BSS] Eigenstates included : yes
[BSS] Field direction : 0.100000E-4 0.00000 0.00000
[BSS] Eigenstates computed : 3456
[BSS] Number of BSE matricies : 1
- S/N 002115 ---------------------------------------------- v.05.00.03 r.19584 -
[07] Timing Overview
====================
Clock: global (MAX - min (if any spread is present) clocks)
io_ATMPROJ_pwscf : 0.0002s P3 [MAX] 0.0000s P6 [min]
IO_and_Messaging_switch : 0.0000s P4 ( 4 calls, 0.007 msec avg) [MAX] 0.0000s P2 ( 4 calls, 0.006 msec avg) [m
in]
io_KB_abinit : 0.0001s P4 [MAX] 0.0000s P1 [min]
io_COL_CUT : 0.0003s P6 [MAX] 0.0003s P12 [min]
io_Double_Grid : 0.0006s P7 [MAX] 0.0003s P10 [min]
io_HF : 0.0005s P9 [MAX] 0.0005s P6 [min]
io_fragment : 0.0034s P10 [MAX] 0.0026s P8 [min]
eval_G_minus_G : 0.0122s P5 [MAX] 0.0026s P1 [min]
io_WF : 0.0048s P2 [MAX] 0.0035s P5 [min]
io_KB_pwscf : 0.0063s P8 [MAX] 0.0057s P9 [min]
io_GROT : 0.0150s P8 ( 3 calls, 5.011 msec avg) [MAX] 0.0141s P6 ( 3 calls, 4.699 msec avg) [m
in]
Dipoles : 0.0159s P4 [MAX] 0.0148s P6 [min]
io_X : 0.0368s P4 ( 4 calls, 9.192 msec avg) [MAX] 0.0169s P8 ( 4 calls, 4.219 msec avg) [m
in]
io_QINDX : 0.0457s P3 ( 2 calls, 22.830 msec avg) [MAX] 0.0433s P12 ( 2 calls, 21.634 msec avg) [
min]
T_space IP : 0.0434s P4 [MAX] 0.0433s P5 [min]
io_BSS_diago : 0.0526s P1 [MAX] 0.0497s P8 [min]
io_DIPOLES : 0.0814s P5 ( 197 calls, 0.413 msec avg) [MAX] 0.0790s P11 ( 197 calls, 0.401 msec avg) [
min]
Diago Solver : 0.2306s P1 [MAX] 0.1334s P10 [min]
io_BS : 1.1217s P4 (13873 calls, 0.000 sec avg) [MAX] 1.0356s P9 (13825 calls, 0.000 sec avg) [min
]
[08] Memory Overview
====================
Memory Usage: global (Only MASTER cpu here). [O] stands for group 'O'
Memory treshold are: 73.31400 [Mb] (basic treshold) 733.1400 [Mb] (SAVEs treshold)
Max memory used : 129.7930 [Mb]
[09] Game Over & Game summary
=============================
08/31/2021 at 08:46 yambo @ r103u05 [start]
08/31/2021 at 08:46 [end]
Timing [Min/Max/Average]: 02s/02s/02s
[Time-Profile]: 02s
.-ACKNOWLEDGMENT
|
| The users of YAMBO have little formal obligations with respect to
| the YAMBO group (those specified in the GNU General Public
| License, http://www.gnu.org/copyleft/gpl.txt). However, it is
| common practice in the scientific literature, to acknowledge the
| efforts of people that have made the research possible. In this
| spirit, please find below the reference we kindly ask you to use
| in order to acknowledge YAMBO
|
| Many-body perturbation theory calculations using the yambo code
| D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo,
| M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito,
| M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano and A Marini.
| J. Phys.: Condens. Matter 31, 325902 (2019).
|
| Yambo: An ab initio tool for excited state calculations
| A. Marini, C. Hogan, M. Grüning, D. Varsano
| Computer Physics Communications 180, 1392 (2009).
|
.-Input file bse.in
| optics # [R] Linear Response optical properties
| dipoles # [R] Oscillator strenghts (or dipoles)
| bss # [R] BSE solver
| bse # [R][BSE] Bethe Salpeter Equation.
| NLogCPUs= 1 # [PARALLEL] Live-timing CPU`s (0 for all)
| FFTGvecs= 4077 RL # [FFT] Plane-waves
| DIP_CPU= "2.2.3" # [PARALLEL] CPUs for each role
| DIP_ROLEs= "v.c.k" # [PARALLEL] CPUs roles (k,c,v)
| DIP_Threads= 9 # [OPENMP/X] Number of threads for dipoles
| BS_CPU= "3 1 4" # [PARALLEL] CPUs for each role
| BS_ROLEs= "k eh t" # [PARALLEL] CPUs roles (k,eh,t)
| BS_nCPU_LinAlg_INV= 4 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
| BS_nCPU_LinAlg_DIAGO= 4 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
| X_Threads=0 # [OPENMP/X] Number of threads for response functions
| K_Threads= 9 # [OPENMP/BSK] Number of threads for response functions
| BSEmod= "resonant" # [BSE] resonant/retarded/coupling
| BSKmod= "SEX" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc
| BSSmod= "d" # [BSS] (h)aydock/(d)iagonalization/(s)lepc/(i)nversion/(t)ddft`
| % DipBands
| 6 | 10 | # [DIP] Bands range for dipoles
| %
| Gauge= "velocity" # [BSE/X] Gauge (length|velocity)
| BSENGexx= 10 Ry # [BSK] Exchange components
| BSENGBlk= 6 Ry # [BSK] Screened interaction block size [if -1 uses all the G-vectors of W(q,G,Gp)]
| #WehCpl # [BSK] eh interaction included also in coupling
| BSEprop= "abs kerr" # [BSS] abs/kerr/magn/dichr trace
| % BSEQptR
| 1 | 1 | # [BSK] Transferred momenta range
| %
| % BSEBands
| 6 | 10 | # [BSK] Bands range
| %
| % BEnRange
| 0.00000 | 10.00000 | eV # [BSS] Energy range
| %
| % BDmRange
| 0.100000 | 0.100000 | eV # [BSS] Damping range
| %
| BEnSteps= 1001 # [BSS] Energy steps
| % BLongDir
| 0.100000E-4 | 0.00000 | 0.00000 # [BSS] [cc] Electric Field
| %
| WRbsWF # [BSS] Write to disk excitonic the WFs
Best,
Xiaoming
