I was referring to the https://www.materialscloud.org/learn/vi ... yambo-codeI do not which claim of Andrea you are referring
At the start, he mentioned the foregoing point.
In the following output for r-file, I copied the last part... the calculation is currently running, but it is at the q1 so, will it go for all the q-points? Earlier it computed the screening for all the q-points in the static dielectric calculations. Again, I just want the optical absorption so why do all the q-points calculating in this process?A3: It is not created, because it is calculated for all the q by default. Have you tried?
Code: Select all
[06.02] BSE - Independent Particles absorption @q1
==================================================
[RD./SAVE//ndb.dipoles]-------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 40 72 40 72
RL vectors (WF): 5353
Fragmentation :yes
Electronic Temperature [K]: 300.1000
Bosonic Temperature [K]: 300.1000
X band range : 50 350
X band range limits : 160 161
X e/h energy range [ev]:-1.000000 -1.000000
RL vectors in the sum : 5353
[r,Vnl] included :yes
Bands ordered :yes
Direct v evaluation :no
Field momentum norm :0.1000E-4
Approach used :G-space v
Dipoles computed :R V P
Wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
- S/N 007524 -------------------------- v.04.05.00 r.09122 -
[06.03] BSE Kernel @q1 (Resonant CORRRELATION EXCHANGE)
=======================================================
[BSE] Exchange components : 5353
[RD./SAVE//ndb.BS_Q1_CPU_0]---------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 40 72 40 72
*WRN* RL vectors (WF): 67521
Coulomb cutoff potential :none
*ERR* Parallel CPUs :2.1
Parallel Roles :eh.k
- S/N 007524 -------------------------- v.04.05.00 r.09122 -
[06.03.01] Screened interaction header I/O
==========================================
[RD./SAVE//ndb.em1s]----------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 40 72 40 72
RL vectors (WF): 5353
Coulomb cutoff potential :none
Fragmentation :yes
Electronic Temperature [K]: 300.1000
Bosonic Temperature [K]: 300.1000
Static diel. fun. energies :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Global Gauge :length
X matrix size : 695
X band range : 50 350
X e/h energy range [ev]:-1.000000 -1.000000
X Time ordering :R
X xc-Kernel :none
X Drude frequency : 0.00 0.00
X poles [o/o]: 100.0000
RL vectors in the sum : 5353
[r,Vnl] included :yes
Field direction :0.5774E-5 0.5774E-5 0.5774E-5
BZ energy Double Grid :no
BZ energy DbGd points :0
BZ Q point size factor : 1.000000
[RD./SAVE//ndb.em1s_fragment_1]-----------------------------
:: Current Q-pt index : 1
:: X energy range [ev]: 0.00 0.00
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 1
- S/N 007524 -------------------------- v.04.05.00 r.09122 -
[WF-BSK] Performing Wave-Functions I/O from ./SAVE
[FFT-BSK] Mesh size: 15 45 15
[WF-BSK loader] Normalization (few states) min/max :0.405E-09 0.998
[06.03.02] Wave-Function Phases
===============================
[BSE] WF phases found [o/o]: 90.00000
[WR./SAVE//ndb.BS_Q1_CPU_0]---------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 40 72 40 72
RL vectors (WF): 5353
Coulomb cutoff potential :none
Parallel CPUs :20.1
Parallel Roles :eh.k
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)
BSK|Identifier : 483
|Dimension : 66960
|Bands : 130 190
|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]: 5353
|RL vectors [correlation]: 695
|E/h energy range [ev]:-1.000000 -1.000000
|Coupling range [o/o]: 100.0000 100.0000
W |Interaction is diagonal :no
|Matrix size : 695
|Bands : 50 350
|e/h energy range [ev]:-1.000000 -1.000000
|Poles [o/o]: 100.0000
|RL vectors in the sum : 5353
|[r,Vnl] included :yes
|Field direction :0.5774E-5 0.5774E-5 0.5774E-5
|Coulomb Cutoff :none
|xc-Kernel :none
RIM|RL components [col]:0
|Random points [col]:0
- S/N 007524 -------------------------- v.04.05.00 r.09122 -
Thanking you,