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r_optics_dipoles_bss_bse_em1d_ppa
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____ ____ _ ____ ____ ______ ___
|_ _||_ _| / \ |_ \ / _||_ _ \ ." `.
\ \ / / / _ \ | \/ | | |_) | / .-. \
\ \/ / / ___ \ | |\ /| | | __". | | | |
_| |_ _/ / \ \_ _| |_\/_| |_ _| |__) |\ `-" /
|______||____| |____||_____||_____||_______/ `.___."
Version 5.0.4 Revision 19598 Hash 20b2ffa04
Branch is master
MPI+HDF5_IO Build
http://www.yambo-code.org
03/09/2022 at 22:45 yambo @ ec77
==================================================
Cores-Threads : 48(CPU)-1(threads)-1(threads@X)-1(threads@DIP)-1(threads@SE)-1(threads@RT)-1(threads@K)-1(threads@NL)
MPI Cores : 48
Threads per core : 1
Threads total : 48
Nodes Computing : 1
Nodes IO : 1
Fragmented WFs : yes
CORE databases : .
Additional I/O : .
Communications : .
Input file : yambo.in
Report file : ./r_optics_dipoles_bss_bse_em1d_ppa
Verbose log/report : no
Log files : ./LOG
Precision : SINGLE
[RD./SAVE//ns.db1]--------------------------------------------------------------
Bands : 50
K-points : 43
G-vectors : 4985 [RL space]
Components : 657 [wavefunctions]
Symmetries : 8 [spatial+T-reV]
Spinor components : 1
Spin polarizations : 1
Temperature : 0.000000 [eV]
Electrons : 26.00000
WF G-vectors : 1077
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 000018 ---------------------------------------------- v.05.00.04 r.19598 -
[02] CORE Variables Setup
=========================
[02.01] Unit cells
==================
Cell kind : HCP
Atoms in the cell : Mo S
number of Mo atoms : 1
number of S atoms : 2
Alat factors : 6.00026 5.19638 37.79452 [a.u.]
Direct lattice volume : 1178.42 [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 : 0.210494 [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 : yes
Spatial inversion : no
Inversion index : 5
K-space Time-reversal : yes
Magnetic symmetries : no
Time-reversal derived K-space symmetries: 5 8
Group table correct : yes
Symmetries units : [cc]
[S 1]: 1.00000 0.00000 0.00000 -0.135814E-7 1.00000 0.00000 0.00000 0.00000 1.00000
[S 2]: 0.500000 0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 -1.000000
[S 3]: 1.00000 0.00000 0.00000 -0.135814E-7 1.00000 0.00000 0.00000 0.00000 -1.00000
[S 4]: 0.500000 0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
[S*5]: -1.00000 0.00000 0.00000 0.135814E-7 -1.00000 0.00000 0.00000 0.00000 -1.00000
[S*6]: -0.500000 -0.866025 0.000000 -0.866025 0.500000 0.000000 0.000000 0.000000 1.000000
[S*7]: -1.00000 0.00000 0.00000 0.135814E-7 -1.00000 0.00000 0.00000 0.00000 1.00000
[S*8]: -0.500000 -0.866025 0.000000 -0.866025 0.500000 0.000000 0.000000 0.000000 -1.000000
[02.03] Reciprocal space
========================
nG shells : 352
nG charge : 4985
nG WFs : 1077
nC WFs : 657
G-vecs. in first 35 shells: [ Number ]
1 3 5 7 9 11 13 15 21
33 45 57 59 71 83 85 97 99
111 123 125 137 139 151 157 169 181
193 195 207 219 231 243 245 257
...
Shell energy in first 35 shells: [ mHa ]
0.0000 13.8189 55.2754 124.3697 221.1017 345.4714 497.4788 677.1240 731.0188
744.838 786.294 855.388 884.407 952.121 1076.49 1119.33 1228.50 1381.89
1408.14 1615.43 1672.08 1850.35 1989.92 2112.90 2193.06 2206.88 2248.33
2317.43 2335.39 2403.10 2414.16 2538.53 2690.54 2708.50 2720.93
...
[02.04] K-grid lattice
======================
Compatible Grid is : 2D
Base K vectors : K_min[ 1 ] K_min[ 2 ] K_min[ 3 ]
K_min[ 1 ] : -0.130687E-8 0.833333E-1 0.00000 [rlu]
K_min[ 2 ] : 0.833333E-1 -0.240129E-8 0.00000 [rlu]
Grid dimensions : 12 12
K lattice UC volume : 0.001462 [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 : 0.14889E+24 [cm-3]
[X] Fermi Level : -0.415892 [eV]
[X] === Gaps and Widths ===
[X] Conduction Band Min : 1.049844 [eV]
[X] Valence Band Max : 0.000000 [eV]
[X] Filled Bands : 13
[X] Empty Bands : 14 50
[X] Direct Gap : 1.898675 [eV]
[X] Direct Gap localized at k-point : 19
[X] Indirect Gap : 1.049844 [eV]
[X] Indirect Gap between k-points : 1 19
[X] Last valence band width : 1.398940 [eV]
[X] 1st conduction band width : 1.817235 [eV]
[03] Transferred momenta grid and indexing
==========================================
[RD./SAVE//ndb.kindx]-----------------------------------------------------------
Fragmentation : no
Polarization last K : 43
QP states : 1 43
X grid is uniform : yes
Grids : X S
*ERR*BS scattering : no
COLL scattering : no
Sigma scattering : yes
X scattering : yes
- S/N 000018 ---------------------------------------------- v.05.00.04 r.19598 -
[BZ sampling] Q-grid is User defined and/or read from the database
IBZ Q-points : 43
BZ Q-points : 144
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]: -0.130687E-8 0.833333E-1 0.00000 [rlu]
Q [ 3]: -0.261375E-8 0.166667 0.00000 [rlu]
Q [ 4]: -0.392062E-8 0.250000 0.00000 [rlu]
Q [ 5]: -0.522750E-8 0.333333 0.00000 [rlu]
Q [ 6]: -0.653437E-8 0.416667 0.00000 [rlu]
Q [ 7]: 0.784125E-8 -0.500000 0.00000 [rlu]
Q [ 8]: 0.083333 0.083333 0.000000 [rlu]
Q [ 9]: 0.083333 0.166667 0.000000 [rlu]
Q [10]: 0.083333 0.250000 0.000000 [rlu]
Q [11]: 0.083333 0.333333 0.000000 [rlu]
Q [12]: 0.083333 0.416667 0.000000 [rlu]
Q [13]: 0.166667 0.166667 0.000000 [rlu]
Q [14]: 0.166667 0.250000 0.000000 [rlu]
Q [15]: 0.166667 0.333333 0.000000 [rlu]
Q [16]: 0.166667 0.416667 0.000000 [rlu]
Q [17]: 0.250000 0.250000 0.000000 [rlu]
Q [18]: 0.250000 0.333333 0.000000 [rlu]
Q [19]: 0.333333 0.333333 0.000000 [rlu]
Q [20]: 0.833333E-1 0.376056E-8 0.00000 [rlu]
Q [21]: 0.166667 0.752112E-8 0.00000 [rlu]
Q [22]: 0.250000 0.119260E-7 0.00000 [rlu]
Q [23]: 0.333333 0.150422E-7 0.00000 [rlu]
Q [24]: 0.416667 0.583474E-8 0.00000 [rlu]
Q [25]: -0.500000 -0.238521E-7 0.00000 [rlu]
Q [26]: -0.083333 0.166667 0.000000 [rlu]
Q [27]: -0.166667 0.250000 0.000000 [rlu]
Q [28]: 0.250000 -0.083333 0.000000 [rlu]
Q [29]: -0.250000 0.333333 0.000000 [rlu]
Q [30]: 0.333333 -0.083333 0.000000 [rlu]
Q [31]: -0.333333 0.416667 0.000000 [rlu]
Q [32]: 0.416667 -0.083333 0.000000 [rlu]
Q [33]: -0.416667 0.500000 0.000000 [rlu]
Q [34]: 0.500000 -0.083333 0.000000 [rlu]
Q [35]: -0.166667 0.333333 0.000000 [rlu]
Q [36]: -0.250000 0.416667 0.000000 [rlu]
Q [37]: 0.416667 -0.166667 0.000000 [rlu]
Q [38]: -0.333333 0.500000 0.000000 [rlu]
Q [39]: 0.500000 -0.166667 0.000000 [rlu]
Q [40]: 0.583333 -0.166667 0.000000 [rlu]
Q [41]: -0.250000 0.500000 0.000000 [rlu]
Q [42]: -0.333333 0.583333 0.000000 [rlu]
Q [43]: 0.583333 -0.250000 0.000000 [rlu]
[03.01] X + BSE indexes
=======================
[03.01.01] Sigma indexes
========================
[WR./SAVE//ndb.kindx]-----------------------------------------------------------
Fragmentation : no
Polarization last K : 43
QP states : 1 43
X grid is uniform : yes
Grids : X B S
BS scattering : yes
COLL scattering : no
Sigma scattering : yes
X scattering : yes
- S/N 000018 ---------------------------------------------- v.05.00.04 r.19598 -
[04] External/Internal QP corrections
=====================================
[RD./SAVE/ndb.QP]---------------------------------------------------------------
Lattice constants : 6.00026 5.19638 37.79452
Coulomb cutoff potential : none
Electronic Temperature : 0.000000 [K]
Bosonic Temperature : 0.000000 [K]
Green`s function energies : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
PPA diel. fun. energies : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
wavefunctions : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
QP tot states : 2150
GWo SC iterations : 0
GW SC iterations : 0
GW solver : Newton
GW approximation : PPA
PPA imaginary Energy : 27.21138 ev
GW SC iterations : 0
dS/dw steps : 2
dS/dw step : 0.100000 ev
X G`s : 1 used
X G`s : 1 disk
X bands : 1 50
X poles : 100.0000 o/o
X e/h E range : -1.000000 -1.000000 ev
X xc-Kernel : none
X BZ energy Double Grid : no
Sc/G bands : 1 50
Sc/G damping : 0.100000 ev
Sc bands terminator : no
Sx RL components : 4985
QP @ state[ 1 ] K range : 1 43
QP @ state[ 1 ] b range : 1 50
GF energies kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
GF WF`s kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Xs energies kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Xs WF`s kind : Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
- S/N 000018 ---------------------------------------------- v.05.00.04 r.19598 -
E<SAVE/ndb.QP[ PPA@E 27.21138 = XG 1 = Xb 1-50 = Scb 1-50]
[dE_from_DB-Nearest K] Exact matches : 100.0000 [o/o]
[QP_apply] Action to be applied: E<SAVE/ndb.QP[ PPA@E 27.21138 = XG 1 = Xb 1-50 = Scb 1-50]
[04.01] QP corrections report
==============================
[K+QP] === General ===
[K+QP] Electronic Temperature : 0.000000 0.000000 [eV K]
[K+QP] Bosonic Temperature : 0.000000 0.000000 [eV K]
[K+QP] Finite Temperature mode : no
[K+QP] El. density : 0.14889E+24 [cm-3]
[K+QP] Fermi Level : 0.275881 [eV]
[K+QP] === Gaps and Widths ===
[K+QP] Conduction Band Min : 3.921910 [eV]
[K+QP] Valence Band Max : 0.000000 [eV]
[K+QP] Filled Bands : 13
[K+QP] Empty Bands : 14 50
[K+QP] Direct Gap : 4.373043 [eV]
[K+QP] Direct Gap localized at k-point : 19
[K+QP] Indirect Gap : 3.921910 [eV]
[K+QP] Indirect Gap between k-points : 1 19
[K+QP] Last valence band width : 1.857179 [eV]
[K+QP] 1st conduction band width : 1.856362 [eV]
[coarse-grid] Minimum Bare Gap [ev]: 1.049844
[coarse-grid] Minimum Gap Correction [ev]: 2.872066
Eqp @ K [ 1]
-87.57325 -46.21364 -43.98865 -43.97867 -21.01241 -18.70329 -9.67702 -4.13964
-4.115779 -4.152725 -2.795635 -2.664581 0.000000 5.567662 5.714010 6.110981
6.18621 6.30026 5.16702 4.77913 5.97746 6.46750 7.96917 11.64824
9.56043 11.52282 15.24784 15.30075 16.47568 13.62861 17.86245 17.94019
Eqp @ K [ 2]
-87.58503 -45.97160 -44.81877 -44.18857 -20.75123 -18.64049 -9.50964 -4.76276
-4.153680 -4.333817 -3.007003 -2.882358 -0.212719 5.684394 5.582497 6.123950
5.87672 5.72186 4.94625 6.24529 6.57388 6.62237 8.21618 12.29032
9.72414 13.22580 12.72932 15.70081 16.28351 13.95696 17.35316 17.79451
Eqp @ K [ 3]
-87.61154 -46.10482 -45.81094 -44.62300 -20.19770 -18.51069 -8.98806 -5.94117
-5.250284 -3.939721 -3.671812 -3.141165 -0.564855 4.841408 5.576981 5.338925
6.77185 5.35530 5.41446 6.66908 8.72957 7.06072 8.97852 12.97556
11.32609 12.29300 14.83918 12.30562 16.67039 17.01775 14.47443 17.69936
Eqp @ K [ 4]
-87.61797 -46.31002 -46.01171 -45.13140 -19.52258 -18.30567 -8.36948 -7.16677
-6.238498 -4.405461 -3.499201 -3.494275 -1.277206 4.651919 5.101430 6.073525
7.54385 6.20724 6.19809 7.06937 9.53663 7.80579 10.19919 11.95980
12.56326 11.52719 13.50150 15.17900 15.59403 17.64694 16.16557 17.97818
Eqp @ K [ 5]
-87.60912 -46.61284 -45.83605 -45.30651 -18.74293 -18.08342 -8.77750 -7.11892
-7.263099 -4.995364 -3.864933 -3.099124 -1.735823 5.117455 5.194587 6.590064
8.09032 8.62488 7.39483 7.92441 8.20532 9.26958 10.69164 10.34346
12.41191 12.57723 14.59262 13.78490 15.58244 16.85271 13.49293 14.40564
Eqp @ K [ 6]
-87.60706 -46.97766 -45.75674 -45.50416 -18.11803 -17.93272 -9.57274 -7.72181
-7.026546 -5.367353 -4.131683 -2.836145 -1.811472 5.459180 5.845181 6.946361
8.54770 8.70976 9.32405 9.28994 8.17760 10.09287 10.54564 10.61663
12.17231 12.04789 11.45604 15.55933 12.19437 12.86743 13.92472 12.97713
Eqp @ K [ 7]
-87.61267 -47.23330 -45.78081 -45.61803 -17.86024 -17.87714 -9.87492 -7.96457
-6.992341 -5.504357 -4.221645 -2.782516 -1.674257 5.534738 6.293941 7.006497
7.77640 8.55484 10.29930 10.56978 11.17986 10.39918 10.15687 9.42329
10.05748 10.74819 11.25081 11.37163 14.94333 12.57605 13.27923 13.79860
Eqp @ K [ 8]
-87.61445 -46.01788 -45.68834 -44.82886 -20.32218 -18.55259 -9.15945 -5.64854
-4.964078 -4.043578 -3.631607 -2.919705 -0.475262 4.860534 5.518936 5.506849
6.55703 5.23992 5.26379 6.75300 8.16632 6.91862 8.67459 11.61276
11.68404 13.30782 12.23206 15.16933 16.02187 15.75214 17.52814 15.65980
Eqp @ K [ 9]
-87.61520 -46.15410 -45.86882 -45.08228 -19.62752 -18.37926 -8.53320 -6.77444
-5.758915 -4.571695 -3.787143 -3.027682 -0.982969 4.555513 5.232816 5.774837
7.45400 5.67748 5.90415 6.84606 9.85778 7.50280 9.64000 12.83134
11.98932 11.92432 15.13025 12.86544 15.90549 16.28702 17.10079 15.55023
Eqp @ K [10]
-87.61698 -46.52090 -45.96859 -45.29637 -19.01763 -18.16783 -8.32112 -7.41619
-6.690782 -5.225054 -3.607428 -3.416885 -1.516291 4.694478 5.303667 6.239255
8.05750 6.89307 6.84247 7.84350 9.71970 8.48439 10.22572 11.69220
12.80391 12.00894 14.47261 14.80280 16.02248 15.22948 16.57122 16.30521
Eqp @ K [11]
-87.60142 -46.57157 -45.80688 -45.43748 -18.33150 -17.97503 -9.10101 -7.48442
-7.057503 -5.533533 -3.536520 -3.840719 -1.549201 5.219487 5.738451 6.915924
8.31570 9.55000 8.43744 8.29126 8.00847 10.03145 10.51045 10.82032
13.25519 13.01484 13.73133 13.90503 12.80156 13.14441 15.74603 13.68839
Eqp @ K [12]
-87.61464 -47.12000 -45.97354 -45.60798 -17.87774 -17.86902 -9.66582 -7.98350
-6.945514 -5.655041 -4.154909 -3.541130 -1.284269 5.515841 6.107221 7.250361
7.98100 8.26028 10.23409 10.32685 11.22486 9.08724 11.09391 10.95928
12.00674 10.82631 11.34572 12.26407 11.80228 12.98339 13.19189 14.34166
Eqp @ K [13]
-87.63342 -46.52165 -46.16576 -45.73735 -19.08886 -18.21359 -8.08637 -7.47932
-6.353089 -5.652509 -3.999860 -3.146060 -1.478517 4.434403 5.327013 5.921075
7.97470 6.39966 6.68469 7.38041 10.96187 8.22801 9.95704 12.33943
13.15424 11.87891 13.82141 15.67977 14.97005 15.92904 15.40563 16.43602
Eqp @ K [14]
-87.62314 -46.68619 -46.06889 -45.83726 -18.44921 -18.01118 -8.58354 -7.28128
-7.180840 -5.937722 -4.401431 -3.509125 -1.520289 4.787786 5.731259 6.469067
8.38213 7.97137 10.43204 7.80748 7.90309 9.55288 10.63564 11.70044
13.07414 12.70685 14.28197 14.97303 14.43086 15.12796 16.05472 13.79179
Eqp @ K [15]
-87.60674 -46.85046 -45.91367 -45.67881 -17.88940 -17.84819 -9.13771 -8.03045
-6.886865 -5.822639 -4.735080 -3.965299 -1.063818 5.339265 6.061648 6.929891
8.46009 9.31091 9.83841 9.38344 8.95651 11.34320 11.54826 11.47581
12.25935 12.46841 12.66529 12.12449 12.77616 13.63084 13.50018 15.47634
Eqp @ K [16]
-87.60383 -47.02969 -45.71345 -45.75338 -17.66652 -17.78474 -9.34188 -8.30693
-6.850925 -5.691959 -4.837087 -4.210443 -0.780881 5.164364 6.631940 7.174476
8.32862 8.54145 11.52357 10.95084 11.87788 13.00377 10.56438 10.66654
10.03975 10.86629 11.02890 12.10035 11.73452 13.34253 13.69112 15.17949
Eqp @ K [17]
-87.60802 -46.54401 -46.00249 -45.98914 -17.88917 -17.84981 -8.77761 -8.05943
-6.877725 -5.914055 -5.320702 -3.890922 -1.148423 5.153671 6.159352 6.622579
8.92138 9.97429 9.77154 9.18672 9.48785 10.35422 10.96785 11.44624
11.56441 14.94405 13.50442 14.71431 15.41441 14.76453 14.16851 13.48713
Eqp @ K [18]
-87.60941 -46.82865 -46.29909 -45.85567 -17.53797 -17.73892 -8.55343 -8.81335
-6.805422 -5.943357 -5.647289 -4.315151 -0.660668 4.538493 6.798670 6.587841
9.34010 9.34300 11.18546 10.92440 10.85903 11.56937 10.12704 13.09103
12.47781 11.72337 11.89850 13.06178 13.40718 14.31099 13.35497 13.69448
Eqp @ K [19]
-87.62296 -46.83544 -46.81673 -45.99953 -17.70628 -17.41991 -8.78122 -8.49598
-6.867716 -6.542179 -5.464859 -4.581823 -0.451133 3.921910 6.371748 7.095989
9.77346 9.59129 10.30456 11.50635 12.70888 12.02901 12.22911 11.77643
11.81857 15.22173 11.28838 12.19357 12.29066 12.04246 12.72283 13.48575
Eqp @ K [20]
-87.58492 -45.97176 -44.82616 -44.18164 -20.72430 -18.64182 -9.50912 -4.74222
-4.357616 -4.172291 -2.917261 -2.941840 -0.223135 5.778272 6.018233 5.542652
5.92869 5.72825 4.94793 6.23682 6.56940 6.62336 8.21605 12.30091
9.72608 13.23778 12.74324 15.66518 16.26355 13.92324 17.36928 17.84018
Eqp @ K [21]
-87.61166 -46.10460 -45.81817 -44.61622 -20.18212 -18.51592 -8.98354 -5.92967
-5.294958 -3.953088 -3.604566 -3.146184 -0.590113 4.822601 5.630685 5.377899
6.69442 5.35404 5.41706 6.68005 8.71605 7.06335 8.96920 13.00905
11.22657 12.42633 14.80010 12.28832 16.64538 17.04967 14.43938 17.73789
Eqp @ K [22]
-87.61774 -46.31771 -46.01155 -45.12501 -19.55048 -18.31647 -8.35819 -7.16585
-6.269363 -4.354465 -3.504302 -3.490521 -1.318120 4.655794 5.124146 6.109255
7.49208 6.19989 6.20196 7.08974 9.53310 7.81218 10.17276 11.94796
12.56830 11.51717 13.48796 15.23934 15.63476 17.63083 16.15956 17.98071
Eqp @ K [23]
-87.60916 -46.62087 -45.83535 -45.30008 -18.73117 -18.10109 -8.78111 -7.12583
-7.250086 -4.954229 -3.874865 -3.093661 -1.784397 5.124037 5.213078 6.628829
8.05773 8.65644 7.40244 7.90766 8.16918 9.27379 10.67671 10.33489
12.43347 12.57808 14.58589 13.81167 15.59511 16.83818 13.49779 14.44150
Eqp @ K [24]
-87.60687 -46.98605 -45.75584 -45.49786 -18.10014 -17.95651 -9.58955 -7.70792
-7.005354 -5.331552 -4.158713 -2.825758 -1.857179 5.453334 5.865403 6.995687
8.52494 8.69483 9.31919 9.28552 8.17797 10.09099 10.56218 10.64419
12.18889 12.04721 11.43929 15.59719 12.83815 12.19492 13.86445 12.98024
Eqp @ K [25]
-87.61279 -47.24134 -45.77992 -45.61168 -17.84151 -17.90293 -9.89673 -7.94321
-6.969712 -5.469304 -4.254976 -2.769021 -1.717977 5.525858 6.293362 7.059643
7.79076 8.53469 10.29617 10.56023 11.20458 10.42980 10.17248 9.42347
10.05222 10.74278 11.25179 11.37860 15.05006 12.42756 13.27154 13.88135
Eqp @ K [26]
-87.61435 -46.01777 -45.68052 -44.83618 -20.31119 -18.54876 -9.16248 -5.66346
-4.916758 -4.030062 -3.699153 -2.911135 -0.450325 4.883677 5.448461 5.461894
6.64696 5.23761 5.25994 6.74510 8.18493 6.91584 8.67706 11.86923
11.39184 13.27364 12.23720 15.22591 16.05503 15.77709 17.51503 15.60884
Eqp @ K [27]
-87.61530 -46.14978 -45.86871 -45.08592 -19.59813 -18.37377 -8.53622 -6.78346
-5.738913 -4.593699 -3.786049 -3.038886 -0.946566 4.535496 5.233558 5.754300
7.49134 5.67800 5.89533 6.84206 9.86287 7.49721 9.64940 12.80080
11.99429 11.92521 15.11193 12.84159 15.90717 16.35864 17.08228 15.57174
Eqp @ K [28]
-87.61528 -46.15897 -45.86863 -45.07792 -19.62240 -18.38289 -8.52819 -6.77403
-5.785499 -4.538723 -3.793840 -3.024843 -0.994734 4.551270 5.248048 5.792542
7.42805 5.67528 5.90374 6.85144 9.85795 7.50402 9.62597 12.83830
11.98671 11.92321 15.13605 12.84882 15.89912 16.33579 17.07359 15.57111
Eqp @ K [29]
-87.61705 -46.51683 -45.96854 -45.29999 -19.01836 -18.16212 -8.32200 -7.42129
-6.701864 -5.205209 -3.617619 -3.435914 -1.481683 4.657311 5.333144 6.251234
8.03965 6.89730 6.83440 7.83477 9.71831 8.47585 10.24987 11.71384
12.78054 12.01659 14.46673 14.77981 16.04644 15.20965 16.57700 16.31411
Eqp @ K [30]
-87.61694 -46.52631 -45.96805 -45.29197 -19.00641 -18.17751 -8.31849 -7.41173
-6.712707 -5.182507 -3.615361 -3.422773 -1.536250 4.694764 5.320428 6.270152
8.02299 6.88853 6.84385 7.87474 9.68539 8.49159 10.21897 11.68412
12.79943 12.00281 14.48759 14.83513 16.03270 15.22169 16.55617 16.31970
Eqp @ K [31]
-87.60147 -46.56837 -45.80701 -45.44021 -18.33050 -17.97088 -9.10171 -7.50083
-7.056539 -5.503947 -3.550310 -3.860845 -1.527786 5.191795 5.770020 6.965605
8.23799 9.54759 8.44572 8.28781 8.01279 10.04791 10.51532 10.83339
13.15611 13.01606 13.81364 13.92909 12.79878 13.20058 15.63339 13.68090
Eqp @ K [32]
-87.60141 -46.57815 -45.80623 -45.43247 -18.31731 -17.99212 -9.11242 -7.48483
-7.039352 -5.492739 -3.540802 -3.864642 -1.574354 5.209752 5.762816 6.975361
8.26904 9.53473 8.43368 8.29948 8.01203 10.02906 10.50999 10.82515
13.27670 13.01954 13.70796 13.91887 12.80845 13.18174 15.66140 13.69597
Eqp @ K [33]
-87.61476 -47.11925 -45.97362 -45.60862 -17.87777 -17.86750 -9.66582 -7.99061
-6.943904 -5.641579 -4.164096 -3.547463 -1.276834 5.500927 6.125087 7.311276
7.90631 8.26464 10.23170 10.34070 11.22259 9.07132 11.08692 10.96003
12.02632 10.82747 11.28560 12.34711 11.79916 12.95028 13.19350 14.37757
Eqp @ K [34]
-87.61462 -47.12770 -45.97271 -45.60185 -17.86036 -17.89188 -9.68618 -7.96677
-6.923707 -5.618824 -4.189859 -3.538835 -1.311711 5.501475 6.114272 7.335347
7.93268 8.27392 10.22624 10.32038 11.24477 9.07948 11.12813 10.95795
12.01979 10.83426 11.27462 12.30891 11.79796 12.97130 13.19316 14.32623
Eqp @ K [35]
-87.63347 -46.51299 -46.16594 -45.74458 -19.08171 -18.20137 -8.08774 -7.49175
-6.358038 -5.648265 -3.999118 -3.165192 -1.432325 4.397416 5.344512 5.919854
7.97771 6.40191 6.67283 7.37732 10.96169 8.21801 9.98939 12.34391
13.10394 11.88376 13.82915 15.62882 14.97850 15.92187 15.46246 16.44577
Eqp @ K [36]
-87.62320 -46.67849 -46.06929 -45.84409 -18.45067 -18.00008 -8.58360 -7.31457
-7.184246 -5.899019 -4.409618 -3.527941 -1.490692 4.761073 5.760338 6.501758
8.32122 7.94512 10.46734 7.80180 7.90983 9.54119 10.68029 11.70881
12.95234 12.72865 14.35876 14.90641 14.42877 15.14220 16.08233 13.79180
Eqp @ K [37]
-87.62321 -46.68840 -46.06865 -45.83588 -18.44391 -18.01747 -8.58864 -7.28654
-7.172111 -5.917794 -4.404854 -3.517709 -1.528089 4.789842 5.734190 6.486936
8.37074 7.99971 10.39477 7.81002 7.91032 9.56372 10.64315 11.68777
13.03613 12.70264 14.30924 14.96824 14.43404 15.13557 16.06615 13.78878
Eqp @ K [38]
-87.60681 -46.84681 -45.91378 -45.68184 -17.89131 -17.84204 -9.13759 -8.05126
-6.881063 -5.794148 -4.748646 -3.980663 -1.051347 5.324358 6.090264 6.978041
8.38219 9.32833 9.86107 9.39257 8.96573 11.31381 11.43480 11.49708
12.32297 12.47470 12.65591 12.13739 12.77838 13.65117 13.48518 15.45830
Eqp @ K [39]
-87.60660 -46.85694 -45.91296 -45.67355 -17.87912 -17.86208 -9.15262 -8.02234
-6.868960 -5.797161 -4.737391 -3.990569 -1.076599 5.327937 6.070337 6.959152
8.46123 9.32337 9.85376 9.39457 8.95300 11.34109 11.48457 11.45895
12.29219 12.46566 12.67852 12.11843 12.78290 13.64541 13.50156 15.40882
Eqp @ K [40]
-87.60403 -47.03748 -45.75271 -45.70635 -17.65324 -17.80391 -9.36111 -8.28617
-6.835023 -5.670908 -4.830523 -4.240582 -0.797756 5.150731 6.620955 7.179998
8.37774 8.56372 11.50790 10.95114 11.87611 13.01407 10.57409 10.64724
10.03546 10.87430 11.02509 12.09594 11.73501 13.34384 13.68762 15.16419
Eqp @ K [41]
-87.60793 -46.53488 -46.01035 -45.98972 -17.89509 -17.83630 -8.77234 -8.08745
-6.875257 -5.891255 -5.335414 -3.897540 -1.131470 5.141626 6.188301 6.645900
8.85330 10.00573 9.80806 9.19348 9.50347 10.25611 10.91228 11.46767
11.55763 14.94174 13.55614 14.67814 15.41527 14.73957 14.20937 13.47518
Eqp @ K [42]
-87.60945 -46.82750 -46.29971 -45.85576 -17.54053 -17.73417 -8.56434 -8.81147
-6.791405 -5.962012 -5.636975 -4.319420 -0.657789 4.543089 6.807715 6.597940
9.31009 9.35640 11.16149 10.93496 10.84836 11.51221 10.13131 13.10058
12.47714 11.74382 11.88446 13.09735 13.41356 14.30037 13.35708 13.68164
Eqp @ K [43]
-87.60931 -46.83667 -46.29192 -45.85559 -17.53287 -17.74642 -8.54551 -8.82381
-6.796459 -5.940854 -5.635786 -4.331466 -0.665976 4.532322 6.795383 6.592615
9.36423 9.35393 11.17601 10.93154 10.86048 11.56037 10.12244 13.05731
12.48326 11.74461 11.89289 13.08779 13.41059 14.28231 13.35842 13.65917
[01] Dipoles
============
[RD./SAVE//ndb.dipoles]---------------------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ) : 43 144 43 144
RL vectors : 1077 [WF]
Fragmentation : yes
Electronic Temperature : 0.000000 [K]
Bosonic Temperature : 0.000000 [K]
DIP band range : 1 50
DIP band range limits : 13 14
DIP e/h energy range : -1.000000 -1.000000 [eV]
RL vectors in the sum : 1077
[r,Vnl] included : yes
Bands ordered : yes
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 000018 ---------------------------------------------- v.05.00.04 r.19598 -
[WARNING] [r,Vnl^pseudo] included in position and velocity dipoles.
[WARNING] In case H contains other non local terms, these are neglected
[02] Dynamic Dielectric Matrix (PPA)
====================================
[RD./SAVE//ndb.pp]--------------------------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ) : 43 144 43 144
RL vectors : 1077 [WF]
Coulomb cutoff potential : none
Fragmentation : yes
Electronic Temperature : 0.000000 [K]
Bosonic Temperature : 0.000000 [K]
PPA 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 : 1
X band range : 1 50
X e/h energy range : -1.000000 -1.000000 [eV]
X Time ordering : R
X xc-Kernel : none
X Drude frequency : 0.000000 0.000000
X poles : 100.0000 [o/o]
RL vectors in the sum : 1077
[r,Vnl] included : yes
Field direction : 0.100000E-4 0.00000 0.00000
BZ energy Double Grid : no
BZ energy DbGd points : 0
BZ Q point size factor : 1.000000
- S/N 000018 ---------------------------------------------- v.05.00.04 r.19598 -
[RD./SAVE//ndb.pp_fragment_1]---------------------------------------------------
PPA Im energy : 27.21138 eV
- S/N 000018 ---------------------------------------------- v.05.00.04 r.19598 -
[RD./SAVE//ndb.pp_fragment_2]---------------------------------------------------
PPA Im energy : 27.21138 eV
- S/N 000018 ---------------------------------------------- v.05.00.04 r.19598 -
[03] Bethe Salpeter Equation @q1
================================
[03.01] Transition Groups build-up @q1
======================================
[BSK] Transition groups (total): 516
[BSK] Size (resonant): 69264
[BSK] (total): 69264
[BSK] Matricies : 1
[03.02] Independent Particles properties @q1
============================================
[RD./SAVE//ndb.dipoles]---------------------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ) : 43 144 43 144
RL vectors : 1077 [WF]
Fragmentation : yes
Electronic Temperature : 0.000000 [K]
Bosonic Temperature : 0.000000 [K]
DIP band range : 1 50
DIP band range limits : 13 14
DIP e/h energy range : -1.000000 -1.000000 [eV]
RL vectors in the sum : 1077
[r,Vnl] included : yes
Bands ordered : yes
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 000018 ---------------------------------------------- v.05.00.04 r.19598 -
[03.03] BSE Kernel @q1 (Resonant CORRRELATION EXCHANGE)
=======================================================
[BSE] Exchange components : 4985
[WARNING] Exchange Kernel FFT size is too big. NG_X reduced 4985 --> 1137 (7256 mHa)
[WARNING] Bigger FFT discarded to avoid slow computation for corr part of Kernel
[03.03.01] Screened interaction header I/O
==========================================
[RD./SAVE//ndb.pp]--------------------------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ) : 43 144 43 144
RL vectors : 1077 [WF]
Coulomb cutoff potential : none
Fragmentation : yes
Electronic Temperature : 0.000000 [K]
Bosonic Temperature : 0.000000 [K]
PPA 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 : 1
X band range : 1 50
X e/h energy range : -1.000000 -1.000000 [eV]
X Time ordering : R
X xc-Kernel : none
X Drude frequency : 0.000000 0.000000
X poles : 100.0000 [o/o]
RL vectors in the sum : 1077
[r,Vnl] included : yes
Field direction : 0.100000E-4 0.00000 0.00000
BZ energy Double Grid : no
BZ energy DbGd points : 0
BZ Q point size factor : 1.000000
[RD./SAVE//ndb.pp_fragment_1]---------------------------------------------------
PPA Im energy : 27.21138 eV
- S/N 000018 ---------------------------------------------- v.05.00.04 r.19598 -
[FFT-BSK] Mesh size: 7 7 45
[WF-BSK loader] Normalization (few states) min/max : 0.34693E-11 1.0000
[03.03.02] Wave-Function Phases
===============================
[BSE] WF phases found : 95.34883 [o/o]
[03.03.03] Main kernel loop
===========================
[WR./SAVE//ndb.BS_Q1_CPU_0]-----------------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ) : 43 144 43 144
RL vectors : 1077 [WF]
Coulomb cutoff potential : none
Parallel CPUs : 12.4
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)
[K] Identifier : 5218
[K] Dimension : 69264
[K] Bands : 1 50
[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 : 1137 [exchange]
[K] RL vectors : 1 [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 : 1
[W] Bands : 1 50
[W] e/h energy range : -1.000000 -1.000000 [eV]
[W] Poles : 100.0000 [o/o]
[W] RL vectors in the sum : 1077
[W] [r,Vnl] included : yes
[W] Field direction : 0.100000E-4 0.00000 0.00000
[W] Coulomb Cutoff : none
[W] xc-Kernel : none
[RIM] RL components : 0 [col]
[RIM] Random points : 0 [col]
[SOC] Perturbative SOC : no
- S/N 000018 ---------------------------------------------- v.05.00.04 r.19598 -
[03.04] BSE solver(s) @q1
=========================
[03.05] Haydock Solver for abs @q1, scheme hermitian
====================================================
Accuracy (requested) : -0.020000 [o/o]
Accuracy (reached) : 0.018834 [o/o]
Iterations : 403
Timing [Min/Max/Average]: 16m-12s/16m-20s/16m-17s
[04] Timing Overview
====================
Clock: global (MAX - min (if any spread is present) clocks)
eval_G_minus_G : 0.0002s P5 [MAX] 0.0000s P4 [min]
IO_and_Messaging_switch : 0.0000s P8 ( 4 calls, 0.012 msec avg) [MAX] 0.0000s P26 ( 4 calls, 0.009 msec avg) [min]
io_ATMPROJ_pwscf : 0.0001s P22 [MAX] 0.0000s P39 [min]
io_KB_abinit : 0.0001s P18 [MAX] 0.0001s P35 [min]
PP_uspp_init : 0.0002s P27 [MAX] 0.0001s P11 [min]
io_BSS_Haydock : 0.0542s P1 ( 6 calls, 9.034 msec avg) [MAX] 0.0001s P44 ( 6 calls, 0.021 msec avg) [min]
scatter_Gamp : 0.0004s P28 ( 43 calls, 0.009 msec avg) [MAX] 0.0002s P19 ( 43 calls, 0.004 msec avg) [min]
io_COL_CUT : 0.0004s P46 [MAX] 0.0002s P37 [min]
io_Double_Grid : 0.0004s P42 [MAX] 0.0002s P40 [min]
io_KB_pwscf : 0.0024s P5 [MAX] 0.0021s P20 [min]
FFT_setup : 0.0052s P27 ( 18 calls, 0.289 msec avg) [MAX] 0.0021s P43 ( 18 calls, 0.117 msec avg) [min]
io_HF : 0.0038s P3 [MAX] 0.0028s P7 [min]
io_GROT : 0.0050s P45 ( 2 calls, 2.504 msec avg) [MAX] 0.0043s P11 ( 2 calls, 2.141 msec avg) [min]
io_QINDX : 0.0126s P1 ( 3 calls, 4.205 msec avg) [MAX] 0.0052s P15 ( 3 calls, 1.733 msec avg) [min]
Dipoles : 0.0077s P37 [MAX] 0.0054s P36 [min]
io_QP_and_GF : 0.0089s P41 ( 2 calls, 4.452 msec avg) [MAX] 0.0080s P13 ( 2 calls, 4.004 msec avg) [min]
K_WF_phases : 0.0545s P19 [MAX] 0.0088s P20 [min]
io_DIPOLES : 0.0333s P33 ( 14 calls, 2.378 msec avg) [MAX] 0.0308s P40 ( 13 calls, 2.373 msec avg) [min]
io_WF : 0.0510s P12 ( 36 calls, 1.418 msec avg) [MAX] 0.0380s P44 ( 35 calls, 1.086 msec avg) [min]
bz_samp_indexes : 0.0717s P11 [MAX] 0.0394s P1 [min]
WF_load_FFT : 0.1070s P12 [MAX] 0.0884s P42 [min]
io_fragment : 0.1171s P14 ( 131 calls, 0.894 msec avg) [MAX] 0.1043s P18 ( 131 calls, 0.796 msec avg) [min]
T_space IP : 0.2011s P21 [MAX] 0.1170s P10 [min]
io_X : 0.2497s P44 ( 93 calls, 2.685 msec avg) [MAX] 0.2204s P18 ( 93 calls, 2.370 msec avg) [min]
T_space EXX Osc. : 1.2269s P14 ( 379 calls, 0.003 msec avg) [MAX] 0.9933s P44 ( 366 calls, 2.714 msec avg) [min]
io_BS : 1.9104s P3 (2853 calls, 0.001 sec avg) [MAX] 1.1675s P46 (2584 calls, 0.000 sec avg) [min]
T_space CORR Osc. : 407.8492s P47 (2580 calls, 0.158 sec avg) [MAX] 57.3443s P1 (2849 calls, 0.020 sec avg) [min]
X T_space Kernel : 10m-44s P47 [MAX] 276.7940s P18 [min]
Haydock Solver : 334.7995s P31 [MAX] 326.9474s P42 [min]
[05] Game Over & Game summary
=============================
03/09/2022 at 22:45 yambo @ ec77 [start]
03/09/2022 at 23:02 [end]
Timing [Min/Max/Average]: 16m-14s/16m-21s/16m-19s
[Time-Profile]: 16m-17s
.-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 yambo.in
| optics # [R] Linear Response optical properties
| dipoles # [R] Oscillator strenghts (or dipoles)
| bss # [R] BSE solver
| bse # [R][BSE] Bethe Salpeter Equation.
| em1d # [R][X] Dynamically Screened Interaction
| ppa # [R][Xp] Plasmon Pole Approximation for the Screened Interaction
| DIP_CPU= "4.6.2" # [PARALLEL] CPUs for each role
| DIP_ROLEs= "v.c.k" # [PARALLEL] CPUs roles (k,c,v)
| BS_CPU= "12.4" # [PARALLEL] CPUs for each role
| BS_ROLEs= "eh.k" # [PARALLEL] CPUs roles (k,eh,t)
| BS_nCPU_LinAlg_INV= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
| BS_nCPU_LinAlg_DIAGO= 1 # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
| Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
| BSEmod= "resonant" # [BSE] resonant/retarded/coupling
| BSKmod= "SEX" # [BSE] IP/Hartree/HF/ALDA/SEX/BSfxc
| BSSmod= "h" # [BSS] (h)aydock/(d)iagonalization/(s)lepc/(i)nversion/(t)ddft`
| BSENGexx= 1137 RL # [BSK] Exchange components
| BSENGBlk= 1 RL # [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
| KfnQPdb= "E < SAVE/ndb.QP" # [EXTQP BSK BSS] Database action
| BSEprop= "abs" # [BSS] abs/kerr/magn/dichr trace
| % BSEQptR
| 1 | 1 | # [BSK] Transferred momenta range
| %
| % BSEBands
| 1 | 50 | # [BSK] Bands range
| %
| % BEnRange
| 0.000000 | 9.999999 | eV # [BSS] Energy range
| %
| % BDmRange
| 0.100000 | 0.100000 | eV # [BSS] Damping range
| %
| BEnSteps= 100 # [BSS] Energy steps
| % BLongDir
| 0.100000E-4 | 0.00000 | 0.00000 # [BSS] [cc] Electric Field
| %
| BSHayTrs=-0.020000 # [BSS] Relative [o/o] Haydock threshold. Strict(>0)/Average(<0)
| % BndsRnXp
| 1 | 50 | # [Xp] Polarization function bands
| %
| NGsBlkXp= 1 RL # [Xp] Response block size
| % LongDrXp
| 0.100000E-4 | 0.00000 | 0.00000 # [Xp] [cc] Electric Field
| %
| PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
| XTermKind= "none" # [X] X terminator ("none","BG" Bruneval-Gonze)