Dr. marini:
Thank you very much. Here is the list of files in SAVE directory:
db.em1s, db.gops, db.HF_and_locXC, db.kindx, db.ostnts, db.pp, s.db1, s.kb_pp, s.wf
Following is the input file
optics # [R OPT] Optics
bse # [R BSK] Bethe Salpeter Equation.
bss # [R BSS] Bethe Salpeter Equation solver
BSresKmod= "xc" # [BSK] Resonant Kernel mode. (`x`;`c`;`d`)
% BSEBands
1 | 100 | # [BSK] Bands range
%
BSENGBlk= 1 RL # [BSK] Screened interaction block size
BSENGexx= 25113 RL # [BSK] Exchange components
BSSmod= "d" # [BSS] Solvers `h/d/i/t`
% BEnRange
1.00000 | 4.00000 | eV # [BSS] Energy range
%
% BDmRange
0.10000 | 0.10000 | eV # [BSS] Damping range
%
BEnSteps= 40 # [BSS] Energy steps
% BLongDir
1.000000 | 0.000000 | 0.000000 | # [BSS] [cc] Electric Field
Following is the report file
[01] Files & I/O Directories
============================
CORE databases in .
Additional I/O in .
Communications in .
Input file is yambo.in
Report file is ./r_optics_bse_bss
[RD./SAVE//s.db1]-------------------------------------------
Bands : 100
K-points : 18
G-vectors [RL space]: 27168
Components [wavefunctions]: 27168
Symmetries [spatial+T-rev]: 2
Spinor components : 1
Spin polarizations : 1
Temperature [ev]: 0.000000
Electrons : 112.0000
WF G-vectors : 27168
Max atoms/species : 28
No. of atom species : 1
- S/N 001132 ---------------------------- v.03.02.01 r.448 -
[02] CORE Variables Setup
=========================
[02.01] Unit cells
==================
Unit cell is HCP
... containing 28C atoms
... with scaling factors [a.u.]: 12.28020 10.63496 34.50489
Direct Lattice(DL) unit cell [iru]
A1 = 1.000000 0.000000 0.000000
A2 =-0.500000 1.000000 0.000000
A3 = 0.000000 0.000000 1.000000
DL volume [au]: 4506.
Reciprocal Lattice(RL) unit cell [iku]
B1 = 1.000000 0.500000 0.000000
B2 = 0.000000 1.000000 0.000000
B3 = 0.000000 0.000000 1.000000[02.02] Symmetries
==================
DL (S)ymmetries [cc]
[S1] 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
[SYMs] Time-reversal derived K-space symmetries: 2 2
[SYMs] Spatial inversion 2 is NOT a symmetry
[SYMs] Group table built correctly
[02.03] RL shells
=================
Shells, format: [S#] G_RL(mHa)
[S1301]:25113( 6901.) [S1300]:25089( 6901.) [S1299]:25041( 6898.) [S1298]:25017( 6897.)
[S1297]:24993( 6896.) [S1296]:24969( 6893.) [S1295]:24945( 6883.) [S1294]:24933( 6880.)
[S1293]:24909( 6877.) [S1292]:24885( 6877.) [S1291]:24861( 6876.) [S1290]:24849( 6874.)
[S1289]:24801( 6874.) [S1288]:24777( 6874.) [S1287]:24753( 6873.) [S1286]:24729( 6867.)
[S1285]:24717( 6867.) [S1284]:24693( 6865.) [S1283]:24669( 6862.) [S1282]:24645( 6860.)
[S1281]:24633( 6857.) [S1280]:24609( 6856.) [S1279]:24597( 6852.) [S1278]:24549( 6852.)
[S1277]:24513( 6851.) [S1276]:24489( 6849.) [S1275]:24477( 6847.) [S1274]:24465( 6847.)
[S12]:71( 1023.) [S11]:65( 937.8650) [S10]:53( 910.4777) [S9]:51( 804.6609)
[S8]:39( 728.3821) [S7]:37( 694.0355) [S6]:25( 618.2305) [S5]:13( 590.8047)
[S4]:7( 546.2866) [S3]:5( 364.1910) [S2]:3( 182.0955) [S1]:1( 0.000000)
[02.04] K-grid lattice
======================
Compatible Grid is 2D
B1 [rlu]= 0.000000 0.166667 0.000000
B2 = 0.166667 0.000000 0.000000
Grid dimensions : 6 6
K lattice UC volume [au]: 0.0015
[02.05] Energies [ev] & Occupations
===================================
Fermi Level [ev]:-0.996816
Electronic Temp. [ev K]: 0.000 0.000
Bosonic Temp. [ev K]: 0.000 0.000
States summary : Full Metallic Empty
0001-0056 0057-0100
Indirect Gaps [ev]: 0.949779 3.604470
Direct Gaps [ev]: 0.949779 6.044160
X BZ K-points : 36
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Here I ignore the 36 kpoint list
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
[04] Bethe-Salpeter Kernel
==========================
[BSE] Kernel dimension : 88704
[BSE] Exchange components : 25113
[04.01] Screneed interaction header I/O
=======================================
[RESTARTer] Section(s) completed for ./SAVE//db.em1s :1
[RD./SAVE//db.em1s]-----------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 20 36 18 36
RL vectors (WF): 25113
Electronic Temperature [K]: 0.000000
Bosonic Temperature [K]: 0.000000
Static diel. fun. energies :Perdew & Wang (xc)
wavefunctions :Perdew & Wang (xc)
X matrix size : 139
X band range : 1 100
X e/h energy range [ev]:-1.000000 -1.000000
X Time ordering :t
X xc-Kernel :none
X Drude frequency : 0.000 0.000
X poles [o/o]: 100.0000
Rl vectors in the sum : 25113
[r,Vnl] included :yes
Longitudinal Gauge :no
Field direction :0.1000E-4 0.000 0.000
BZ energy Random IM :no
BZ energy RIM points :0
:: Current Q-pt index : 1
:: X energy range [ev]: 0.000 0.000
:: X damping range [ev]:0.1000E-2 0.1000E-2
:: Number of frequencies : 1
- S/N 001132 ---------------------------- v.03.02.02 r.633 -
[WARNING]BS section skipped. PP/Em1s DB does not fit/exist
[05] BSE solver(s)
==================
[06] Game Over & Game summar
I try to create standart output with "yambo>&/dev/null" and get error message ad file unit number.
BY the way I have problem posted before about not using plasman-pole approximation. I still have some problem. I copied the problem from there:
The experimental band gap is electrochemical band gap( same as optical band gap?). I do not have measured data of photoemmision band gap. Roughly say how much difference are two band gaps? I am sorry I do not have measured plasma frequency. In the calculation I used PPAPntXPp=27.21138 eV. I read the yambo paper it said Plasmon-pole approximation can be questionable when some of valence orbitals are spatially localized (like in d or f metals). It is also said the metallic screening (noble and transition metals) does not make the RPA meaningful. I think Sc may be belong to it. However, Sc in Sc4C2@C80 donate 3 electron/per Sc atom. Therefore Sc become ion with no d electron outside. So I am not sure whether Sc is the reason caused the trouble.
Another posibility is to do coulomb cutoff. The molecule is about 8A. Sc4C2@C80 has a core Sc4C2 with +6 electron charge inside C80 which has -6 electron charge. I used supercell 12A x 12A x12A. I do not have the experience whether I need consider to do Coulomb cutoff for GW calculation.
I will give a try to use COHSEX. However, I am not a developer. I cannot use : svn checkout svn+ssh://
developername@scm.qe-forge.org/svn/yambo. In Abinit there is a GW lesson two about beyond PPA. Is it same as that of yambo CHOSEX.
Thank you again
Zhifan Chen
Dept. of Physics
Clark Atlanta University
USA