Dear Daniele,
Thank you for your reply.
I left out the calculation of Q=0 because I want to get the results of eels spectrum with finite momentum(plasmon dispersion).
These are my input files.
1. the input file of scf calculations:
Code: Select all
&CONTROL
calculation='scf', disk_io='low', prefix='alb2',
pseudo_dir='../pse', outdir='./tmp', verbosity='high'
tprnfor=.true., tstress=.true.,
wf_collect=.true.,nstep = 200,
etot_conv_thr = 1.0d-6,forc_conv_thr = 1.0d-5
/
&SYSTEM
ibrav= 4,
nat= 3, ntyp= 2,
celldm(1) =5.6211,
celldm(3) = 6.723,
occupations = 'smearing', smearing = 'mp', degauss = 0.05,
ecutwfc= 80, ecutrho = 320,
! assume_isolated='2D',
force_symmorphic=.true.,
/
&ELECTRONS
conv_thr = 1.0d-9,
mixing_beta = 0.7d0,
diagonalization = 'david'
/
&IONS
ion_dynamics='damp'
/
&CELL
press = 0.00 ,
press_conv_thr=0.1
cell_dynamics = 'bfgs' ,
cell_dofree = '2Dxy',
/
ATOMIC_SPECIES
Al 26.981539 Al_ONCV_PBE-1.2.upf
B 10.811 B_ONCV_PBE-1.2.upf
ATOMIC_POSITIONS (crystal)
Al 0.0000000000 -0.0000000000 0.0306032265
B 0.3333333433 0.6666666866 0.1020700413
B 0.6666666865 0.3333333433 0.1020700413
K_POINTS {automatic}
12 12 1 1 1 1
2. The input file of nscf calculation
Code: Select all
&CONTROL
calculation='nscf', disk_io='low', prefix='alb2',
pseudo_dir='../../pse', outdir='./tmp', verbosity='high'
tprnfor=.true., tstress=.true.,
wf_collect=.true.,nstep = 200,
etot_conv_thr = 1.0d-6,forc_conv_thr = 1.0d-5
/
&SYSTEM
ibrav= 4,
nat= 3, ntyp= 2,
celldm(1) =5.6211,
celldm(3) = 6.723,
occupations = 'smearing', smearing = 'mp', degauss = 0.05,
ecutwfc= 80, ecutrho = 320,
! assume_isolated='2D',
force_symmorphic=.true.,nbnd = 48,
/
&ELECTRONS
conv_thr = 1.0d-9,
mixing_beta = 0.7d0,
diagonalization = 'david'
diago_thr_init=5.0e-6,
diago_full_acc=.true.
/
&IONS
ion_dynamics='damp'
/
&CELL
press = 0.00 ,
press_conv_thr=0.1
cell_dynamics = 'bfgs' ,
cell_dofree = '2Dxy',
/
ATOMIC_SPECIES
Al 26.981539 Al_ONCV_PBE-1.2.upf
B 10.811 B_ONCV_PBE-1.2.upf
ATOMIC_POSITIONS (crystal)
Al 0.0000000000 -0.0000000000 0.0306032265
B 0.3333333433 0.6666666866 0.1020700413
B 0.6666666865 0.3333333433 0.1020700413
K_POINTS {automatic}
76 76 1 0 0 0
3. The input file of linear response calculations using yambo
Code: Select all
optics # [R OPT] Optics
tddft # [R K] Use TDDFT kernel
chi # [R CHI] Dyson equation for Chi.
FFTGvecs= 15529 RL # [FFT] Plane-waves
Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
NGsBlkXd= 301 RL # [Xd] Response block size
% QpntsRXd
2 | 21 | # [Xd] Transferred momenta
%
% BndsRnXd
1 | 48 | # [Xd] Polarization function bands
%
% EnRngeXd
0.00000 | 10.00000 | eV # [Xd] Energy range
%
% DmRngeXd
0.05000 | 0.05000 | eV # [Xd] Damping range
%
ETStpsXd= 100 # [Xd] Total Energy steps
% LongDrXd
0.000000 | 0.000000 | 1.000000 | # [Xd] [cc] Electric Field
These are the report files we get.
1. r-q100_optics_chi_tddft (including just key information, because it's so long)
Code: Select all
[RD./SAVE//ns.db1]------------------------------------------
Bands : 48
K-points : 520
G-vectors [RL space]: 99701
Components [wavefunctions]: 12548
Symmetries [spatial+T-rev]: 24
Spinor components : 1
Spin polarizations : 1
Temperature [ev]: 0.02585
Electrons : 17.00000
WF G-vectors : 15521
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 007196 -------------------------- v.04.05.02 r.09122 -
[02] CORE Variables Setup
=========================
[02.01] Unit cells
==================
Unit cell is HCP
... containing 1Al2B atoms
... with scaling factors [a.u.]: 5.62110 4.86802 37.79066
Direct Lattice(DL) unit cell [iru / cc(a.u.)]
A1 = 1.000000 0.000000 0.000000 5.621100 0.000000 0.000000
A2 =-0.500000 1.000000 0.000000 -2.810550 4.868015 0.000000
A3 = 0.000000 0.000000 1.000000 0.000000 0.000000 37.79066
DL volume [au]: 1034.
Reciprocal Lattice(RL) unit cell [iku / cc]
B1 = 1.000000 0.500000 0.000000 1.117786 0.645354 0.000000
B2 = 0.000000 1.000000 0.000000 0.000000 1.290708 0.000000
B3 = 0.000000 0.000000 1.000000 0.000000 0.000000 0.166263
[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
[S2]-1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
[S3] 0.500000 0.866025 0.000000 -0.866025 0.500000 0.000000 0.000000 0.000000 1.000000
[S4] 0.500000 -0.866025 0.000000 0.866025 0.500000 0.000000 0.000000 0.000000 1.000000
[S5]-0.500000 0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
[S6]-0.500000 -0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
[S7] 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
[S8]-1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
[S9]-0.500000 0.866025 0.000000 0.866025 0.500000 0.000000 0.000000 0.000000 1.000000
[S10]-0.500000 -0.866025 0.000000 -0.866025 0.500000 0.000000 0.000000 0.000000 1.000000
[S11] 0.500000 0.866025 0.000000 0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
[S12] 0.500000 -0.866025 0.000000 -0.866025 -0.500000 0.000000 0.000000 0.000000 1.000000
[SYMs] Time-reversal derived K-space symmetries: 13 24
[SYMs] Spatial inversion 13 is NOT a symmetry
[SYMs] Group table built correctly
[02.03] RL shells
=================
Shells, format: [S#] G_RL(mHa)
[S4825]:99701(0.1600E+6) [S4824]:99689(0.1600E+6) [S4823]:99677(0.1600E+6) [S4822]:99665(0.1599E+6)
[S4821]:99653(0.1599E+6) [S4820]:99647(0.1599E+6) [S4819]:99623(0.1599E+6) [S4818]:99599(0.1599E+6)
[S4817]:99551(0.1599E+6) [S4816]:99539(0.1599E+6) [S4815]:99515(0.1598E+6) [S4814]:99479(0.1598E+6)
[S4813]:99455(0.1597E+6) [S4812]:99431(0.1597E+6) [S4811]:99395(0.1596E+6) [S4810]:99383(0.1596E+6)
[S4809]:99359(0.1595E+6) [S4808]:99347(0.1595E+6) [S4807]:99323(0.1595E+6) [S4806]:99299(0.1595E+6)
[S4805]:99287(0.1595E+6) [S4804]:99263(0.1594E+6) [S4803]:99239(0.1594E+6) [S4802]:99215(0.1594E+6)
[S4801]:99191(0.1594E+6) [S4800]:99167(0.1594E+6) [S4799]:99143(0.1592E+6) [S4798]:99119(0.1592E+6)
...
[S12]:47( 888.2499) [S11]:35( 884.5875) [S10]:33( 846.7848) [S9]:21( 832.9632)
[S8]:15( 677.2624) [S7]:13( 497.5805) [S6]:11( 345.5421) [S5]:9( 221.1469)
[S4]:7( 124.3951) [S3]:5( 55.28672) [S2]:3( 13.82168) [S1]:1( 0.000000)
[02.04] K-grid lattice
======================
Compatible Grid is 2D
B1 [rlu]=-.132E-01 -.931E-09 0.00
B2 = 0.00000 0.01316 0.00000
Grid dimensions : 76 76
K lattice UC volume [au]:0.4153E-4
[02.05] Energies [ev] & Occupations
===================================
[X]Fermi Level [ev]: -2.127107
[X]VBM / CBm [ev]: -2.127107 -2.127107
[X]Electronic Temp. [ev K]: 0.2586E-1 300.1
[X]Bosonic Temp. [ev K]: 0.2586E-1 300.1
[X]Finite Temperature mode: yes
[X]El. density [cm-3]: 0.111E+24
[X]States summary : Full Metallic Empty
0001-0007 0008-0009 0010-0048
[X]N of el / N of met el : 17.00000 3.00345
[X]Average metallic occ. : 0.750862
[WARNING][X] Metallic system
X BZ K-points : 5776
......
The eels from o-q100.eel_q2_inv_rpa_dyson is plotted as follow:
Code: Select all
#
# ooooo oooo .. ooo ooo ooooooooo. .oooo.
# `88. .8" .88. `88. .88 `88" `Y8b dP" `Yb
# `88. .8" .8"88. 888b d"88 88 888 88 88
# `88.8" .8" `88. 8 Y88. .P 88 88oooo888" 88 88
# `88" .88ooo888. 8 `888" 88 88 `88b 88 88
# 88 .8" `88. 8 Y 88 88 .88P `8b d8"
# o88o88o 888o8 88 o88bood8P" `Ybod8P"
#
#
# GPL Version 4.5.2 Revision 9122. (Based on r.17116 h.2e426da)
#
# MPI+SLK Build
# http://www.yambo-code.org
#
# EELS @ Q(2) [iku]: 0.000000 0.013158 0.000000
#
#
# - 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 -
#
# E/ev[1] EEL-Im[2] EEL-Re[3] EELo-Im[4] EELo-Re[5]
#
0.000 0.1166E-06 -.1743E-01 -.1002E-12 -.1073E-02
0.10101 0.97957E-3 -.17003E-1 0.85715E-3 -.62836E-3
0.20202 0.17359E-2 -.16030E-1 0.15314E-2 0.67699E-3
0.30303 0.00183 -0.01323 0.00183 0.00357
0.40404 0.00235 -0.00914 0.00241 0.00776
0.50505 0.00298 -0.00381 0.00308 0.01326
0.60606 0.00371 0.00291 0.00384 0.02020
0.70707 0.00456 0.01120 0.00473 0.02879
0.80808 0.00563 0.02134 0.00586 0.03933
0.90909 0.00710 0.03338 0.00741 0.05186
1.01010 0.00918 0.04852 0.00964 0.06770
1.111111 0.013024 0.066013 0.013816 0.086062
1.212121 0.016974 0.086384 0.018113 0.107544
1.313131 0.027162 0.112432 0.029465 0.135103
1.414141 0.037277 0.142247 0.041076 0.166915
1.515151 0.064079 0.186521 0.072735 0.214168
1.6161616 0.1390917 0.2117632 0.1588392 0.2321827
1.7171715 0.1895953 0.1697712 0.2012485 0.1775952
1.8181819 0.1528077 0.1480017 0.1563716 0.1640547
1.9191918 0.1523984 0.1718093 0.1565094 0.1905766
2.0202019 0.1603747 0.2248871 0.1678598 0.2473763
2.1212122 0.2000217 0.2566725 0.2117332 0.2795303
2.2222221 0.2404223 0.2737484 0.2534083 0.2953320
2.3232322 0.2750942 0.2857454 0.2894022 0.3073944
2.4242425 0.3067603 0.3000355 0.3243358 0.3215300
2.5252526 0.3211211 0.3345152 0.3410765 0.3577246
2.6262624 0.3773834 0.3483849 0.4003489 0.3683708
2.7272725 0.3866486 0.3972074 0.4112984 0.4229861
2.8282828 0.4753118 0.4182379 0.5056881 0.4374065
2.9292929 0.5224489 0.5195655 0.5652580 0.5454633
3.0303028 0.6409754 0.5304346 0.6915945 0.5474585
3.1313131 0.7392769 0.6432033 0.8106978 0.6632879
3.2323232 0.9238875 0.6350028 1.0077957 0.6353155
3.3333333 1.1920905 0.7219167 1.3160532 0.6868764
3.4343431 1.4251378 0.6291888 1.5577492 0.5479475
3.5353534 1.8864634 0.3649882 1.9773800 0.1709341
3.636364 2.155691 -0.053559 2.132880 -0.324186
3.7373736 2.0748074 -0.6177523 1.9276417 -0.8184505
3.8383837 1.5276440 -1.0000931 1.3647820 -1.0318301
3.9393940 1.2948613 -0.9540281 1.1834310 -0.9564146
4.0404038 1.2599816 -0.9790259 1.1574683 -1.0063946
4.1414142 1.2416899 -0.9827000 1.1361893 -1.0260407
4.2424245 1.1722341 -1.2884187 0.9795060 -1.2847443
4.3434343 0.9169621 -1.3972890 0.7425922 -1.2982373
4.4444442 0.6289412 -1.4166765 0.5509960 -1.2650059
4.5454545 0.4145059 -1.3084736 0.3886772 -1.1996725
4.6464643 0.2686206 -1.1808345 0.2521646 -1.0926321
4.7474747 0.2154445 -1.0513527 0.2072010 -0.9798196
4.8484850 0.1740612 -0.9654448 0.1644007 -0.9071004
4.9494948 0.1547758 -0.8859562 0.1391865 -0.8302084
5.0505052 0.1298486 -0.8327144 0.1171861 -0.7719346
5.1515150 0.1167905 -0.7673757 0.1096601 -0.7101117
5.252525 0.104223 -0.721661 0.099809 -0.666697
5.353535 0.098922 -0.668451 0.095941 -0.617810
5.454545 0.094215 -0.632147 0.090827 -0.582209
5.555555 0.086723 -0.588286 0.084088 -0.539537
5.656566 0.082007 -0.548915 0.079706 -0.499703
5.757576 0.074921 -0.498772 0.073750 -0.449652
5.858586 0.085656 -0.445060 0.086320 -0.395236
5.9595957 0.1169012 -0.4014943 0.1204215 -0.3530178
6.0606055 0.1468117 -0.3758855 0.1519603 -0.3293133
6.1616158 0.1575247 -0.3549519 0.1629988 -0.3085697
6.2626262 0.1731414 -0.3349184 0.1788680 -0.2903176
6.3636360 0.1836210 -0.3191016 0.1896401 -0.2760582
6.4646463 0.1945566 -0.2946411 0.1994594 -0.2529090
6.5656567 0.2042235 -0.2705791 0.2090707 -0.2293627
6.6666665 0.2096560 -0.2427151 0.2115915 -0.2028076
6.7676764 0.2197968 -0.2169148 0.2182215 -0.1761567
6.8686862 0.2235360 -0.1721599 0.2178232 -0.1258674
6.969697 0.263101 -0.109528 0.259452 -0.057085
7.070707 0.334390 -0.082785 0.333674 -0.025864
7.171717 0.392624 -0.085186 0.396890 -0.026223
7.272727 0.440778 -0.093035 0.450853 -0.036101
7.373737 0.461774 -0.115422 0.472652 -0.061895
7.474747 0.425089 -0.134384 0.429043 -0.079578
7.5758 0.43684 -.65004E-1 0.44170 -.43184E-2
7.676767 0.471630 -0.035887 0.479007 0.027963
7.777778 0.530967 -0.019571 0.533717 0.044778
7.878788 0.589302 0.014598 0.596751 0.093964
7.979797 0.606788 -0.048616 0.626039 0.033339
8.0808 0.63833 0.63420E-2 0.66990 0.91520E-1
8.181818 0.680786 -0.022050 0.717268 0.051510
8.282828 0.635090 0.074638 0.678413 0.149203
8.3838387 0.7852277 0.1198168 0.8147740 0.1742226
8.484849 0.842883 0.025224 0.864156 0.105734
8.5858583 0.8030041 0.1061459 0.8458360 0.1976332
8.6868687 0.9361967 0.2215764 0.9918955 0.3003976
8.7878780 1.0976692 0.1618387 1.1343385 0.2349693
8.8888884 1.1849537 0.2136036 1.2324952 0.3083387
8.989899 1.452248 0.083948 1.501256 0.178464
9.090909 1.425423 -0.080649 1.485224 0.030995
9.191918 1.530466 -0.060197 1.613973 0.060280
9.2929287 1.5777446 -0.3492743 1.6822916 -0.2358784
9.3939390 1.6155778 -0.3199707 1.7498424 -0.2211924
9.4949493 1.6550920 -0.5032868 1.8020029 -0.4306627
9.5959597 1.5868967 -0.5417680 1.7326908 -0.4709132
9.6969700 1.6484889 -0.6496953 1.7924409 -0.5951138
9.7979794 1.5606129 -0.7916428 1.7078587 -0.7301661
9.8989897 1.5449795 -0.8659262 1.7070940 -0.8168129
10.000000 1.442326 -0.909093 1.625556 -0.864483
#
# 03/10/2021 at 10:26 YAMBO @ sdu-PowerEdge-R740 [start]
# 03/10/2021 at 11:47 [end]
#
# Timing [Min/Max/Average]: 01h-21m-02s/01h-21m-02s/01h-21m-02s
#
# .-Input file : yambo.in
# | optics # [R OPT] Optics
# | chi # [R CHI] Dyson equation for Chi.
# | tddft # [R K] Use TDDFT kernel
# | ElecTemp= 0.02587 eV # Electronic Temperature
# | FFTGvecs= 15529 RL # [FFT] Plane-waves
# | X_finite_q_CPU= "2.2.2.2.2" # [PARALLEL] CPUs for each role
# | X_finite_q_ROLEs= "g.v.c.k.q" # [PARALLEL] CPUs roles (q,g,k,c,v)
# | Chimod= "HARTREE" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
# | NGsBlkXd= 301 RL # [Xd] Response block size
# | % QpntsRXd
# | 2 | 3 | # [Xd] Transferred momenta
# | %
# | % BndsRnXd
# | 1 | 48 | # [Xd] Polarization function bands
# | %
# | GrFnTpXd= "R" # [Xd] Green`s function (T)ordered,(R)etarded,(r)senant,(a)ntiresonant [T, R, r, Ta, Ra]
# | % EnRngeXd
# | 0.00000 | 10.00000 | eV # [Xd] Energy range
# | %
# | % DmRngeXd
# | 0.05000 | 0.05000 | eV # [Xd] Damping range
# | %
# | ETStpsXd= 100 # [Xd] Total Energy steps
# | % LongDrXd
# | 0.1000E-4 | 0.000 | 0.000 | # [Xd] [cc] Electric Field
# | %
The results including LFE doesn't agree with the results we get from other softwares and papers, but the results without LFE are correct.
Looking forward to your reply.