GW band gap error
Posted: Fri Jul 24, 2020 12:19 pm
Dear Yamboers,
I am trying to add the correlation term to the Hartree-Fock one to get the band-gap of an almost-2D single layer. I have converged the RIM and HF parameters, but when I add the correlation term I am getting an error, which doesn't look like a memory issue. In detail, the following is the error I get:
forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write
Image PC Routine Line Source
yambo 0000000000A02BAC Unknown Unknown Unknown
yambo 0000000000A3BF91 Unknown Unknown Unknown
yambo 00000000004712BC Unknown Unknown Unknown
yambo 000000000045653A Unknown Unknown Unknown
yambo 000000000040D166 Unknown Unknown Unknown
yambo 000000000040607E Unknown Unknown Unknown
libc-2.11.3.so 00002B83EF56FC36 __libc_start_main Unknown Unknown
yambo 0000000000404EA9 Unknown Unknown Unknown
repeated many times. The message doesn't report any Out-of-memory warning, but reports some fortran complain; however I'd exlude a compilation error, as I get this behavior on two different clusters, one of which is Cineca's Marconi. Therefore there is the possibility I am setting something wrong in the input. Hereby you can find the input file, generated with yambo -F input.in -r -x -g n :
rim_cut # [R RIM CUT] Coulomb potential
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
gw0 # [R GW] GoWo Quasiparticle energy levels
StdoHash= 40 # [IO] Live-timing Hashes
Nelectro= 256.0000 # Electrons number
ElecTemp= 0.02585 eV # Electronic Temperature
BoseTemp=-1.000000 eV # Bosonic Temperature
OccTresh=0.1000E-4 # Occupation treshold (metallic bands)
NLogCPUs=0 # [PARALLEL] Live-timing CPU`s (0 for all)
DBsIOoff= "none" # [IO] Space-separated list of DB with NO I/O. DB=(DIP,X,HF,COLLs,J,GF,CARRIERs,OBS,W,SC,BS,ALL)
DBsFRAGpm= "none" # [IO] Space-separated list of +DB to FRAG and -DB to NOT FRAG. DB=(DIP,X,W,HF,COLLS,K,BS,QINDX,RT,ELP
FFTGvecs= 162505 RL # [FFT] Plane-waves
#WFbuffIO # [IO] Wave-functions buffered I/O
PAR_def_mode= "balanced" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
SE_CPU= "" # [PARALLEL] CPUs for each role
SE_ROLEs= "" # [PARALLEL] CPUs roles (q,qp,b)
RandQpts=5000000 # [RIM] Number of random q-points in the BZ
RandGvec= 50 RL # [RIM] Coulomb interaction RS components
#QpgFull # [F RIM] Coulomb interaction: Full matrix
% Em1Anys
0.00 | 0.00 | 0.00 | # [RIM] X Y Z Static Inverse dielectric matrix
%
IDEm1Ref=0 # [RIM] Dielectric matrix reference component 1(x)/2(y)/3(z)
CUTGeo= "box Z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws X/Y/Z/XY..
% CUTBox
0.00 | 0.00 | 20.00 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
#CUTCol_test # [CUT] Perform a cutoff test in R-space
EXXRLvcs= 70 Ry # [XX] Exchange RL components
VXCRLvcs= 70 Ry # [XC] XCpotential RL components
#UseNLCC # [XC] If present, add NLCC contributions to the charge density
XfnQPdb= "none" # [EXTQP Xd] Database
XfnQP_N= 1 # [EXTQP Xd] Interpolation neighbours
% XfnQP_up_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP Xd] E parameters UP (c/v) eV|adim|adim
%
XfnQP_up_Z= ( 1.000000 , 0.000000 ) # [EXTQP Xd] Z factor UP (c/v)
XfnQP_up_Wv_E= 0.000000eV # [EXTQP Xd] W Energy reference UP (valence)
% XfnQP_up_Wv
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters UP (valence) eV| 1|eV^-1
%
XfnQP_up_Wv_dos= 0.0000eV # [EXTQP Xd] W dos pre-factor UP (valence)
XfnQP_up_Wc_E= 0.000000eV # [EXTQP Xd] W Energy reference UP (conduction)
% XfnQP_up_Wc
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters UP (conduction) eV| 1 |eV^-1
%
XfnQP_up_Wc_dos= 0.0000eV # [EXTQP Xd] W dos pre-factor UP (conduction)
% XfnQP_dn_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP Xd] E parameters DOWN (c/v) eV|adim|adim
%
XfnQP_dn_Z= ( 1.000000 , 0.000000 ) # [EXTQP Xd] Z factor DOWN (c/v)
XfnQP_dn_Wv_E= 0.000000eV # [EXTQP Xd] W Energy reference DOWN (valence)
% XfnQP_dn_Wv
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters DOWN (valence) eV| 1|eV^-1
%
XfnQP_dn_Wv_dos= 0.0000eV # [EXTQP Xd] W dos pre-factor DOWN (valence)
XfnQP_dn_Wc_E= 0.000000eV # [EXTQP Xd] W Energy reference DOWN (conduction)
% XfnQP_dn_Wc
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters DOWN (conduction) eV| 1 |eV^-1
%
XfnQP_dn_Wc_dos= 0.0000eV # [EXTQP Xd] W dos pre-factor DOWN (conduction)
GfnQPdb= "none" # [EXTQP G] Database
GfnQP_N= 1 # [EXTQP G] Interpolation neighbours
% GfnQP_up_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP G] E parameters UP (c/v) eV|adim|adim
%
GfnQP_up_Z= ( 1.000000 , 0.000000 ) # [EXTQP G] Z factor UP (c/v)
GfnQP_up_Wv_E= 0.000000eV # [EXTQP G] W Energy reference UP (valence)
% GfnQP_up_Wv
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters UP (valence) eV| 1|eV^-1
%
GfnQP_up_Wv_dos= 0.0000eV # [EXTQP G] W dos pre-factor UP (valence)
GfnQP_up_Wc_E= 0.000000eV # [EXTQP G] W Energy reference UP (conduction)
% GfnQP_up_Wc
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters UP (conduction) eV| 1 |eV^-1
%
GfnQP_up_Wc_dos= 0.0000eV # [EXTQP G] W dos pre-factor UP (conduction)
% GfnQP_dn_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP G] E parameters DOWN (c/v) eV|adim|adim
%
GfnQP_dn_Z= ( 1.000000 , 0.000000 ) # [EXTQP G] Z factor DOWN (c/v)
GfnQP_dn_Wv_E= 0.000000eV # [EXTQP G] W Energy reference DOWN (valence)
% GfnQP_dn_Wv
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters DOWN (valence) eV| 1|eV^-1
%
GfnQP_dn_Wv_dos= 0.0000eV # [EXTQP G] W dos pre-factor DOWN (valence)
GfnQP_dn_Wc_E= 0.000000eV # [EXTQP G] W Energy reference DOWN (conduction)
% GfnQP_dn_Wc
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters DOWN (conduction) eV| 1 |eV^-1
%
GfnQP_dn_Wc_dos= 0.0000eV # [EXTQP G] W dos pre-factor DOWN (conduction)
BoseCut= 0.10000 # [BOSE] Finite T Bose function cutoff
ShiftedPaths= "" # [DIP] Shifted grids paths (separated by a space)
% GbndRnge
127 | 130 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors
% BndsRnXd
127 | 130 | # [Xd] Polarization function bands
%
NGsBlkXd= 1 Ry # [Xd] Response block size
% DmRngeXd
0.10000 | 0.10000 | eV # [Xd] Damping range
%
DmERefXd= 0.000000 eV # [Xd] Damping reference energy
CGrdSpXd= 100.0000 # [Xd] [o/o] Coarse grid controller
ETStpsXd= 100 # [Xd] Total Energy steps
EMStpsXd= 100.0000 # [Xd] [o/o] Memory Energy steps
DrudeWXd= ( 0.00 , 0.00 ) eV # [Xd] Drude plasmon
% EhEngyXd
-1.000000 |-1.000000 | eV # [Xd] Electron-hole energy range
%
% LongDrXd
1.000000 | 0.000000 | 0.000000 | # [Xd] [cc] Electric Field
%
GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze)
GTermEn= 40.81708 eV # [GW] GW terminator energy (only for kind="BG")
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
#NewtDchk # [GW] Test dSc/dw convergence
#ExtendOut # [GW] Print all variables in the output file
#OnMassShell # [F GW] On mass shell approximation
%QPkrange # # [GW] QP generalized Kpoint/Band indices
1|4|127|130|
%
%QPerange # # [GW] QP generalized Kpoint/Energy indices
1|4| 0.000000|-1.000000|
%
And here follows the content of the output :
GPL Version 4.5.2 Revision 9122. (Based on r.17116 h.2e426da)
MPI Build
http://www.yambo-code.org
07/24/2020 at 11:17 YAMBO @ cnode04
[01] CPU structure, Files & I/O Directories
===========================================
* CPU-Threads :48(CPU)-1(threads)-1(threads@X)-1(threads@DIP)-1(threads@SE)-1(threads@RT)-1(threads@K)-1(threads@NL)
* MPI CPU : 48
* THREADS (max): 1
* THREADS TOT(max): 48
* I/O NODES : 2
* NODES(computing): 2
* (I/O): 1
* Fragmented WFs : yes
CORE databases in .
Additional I/O in .
Communications in .
Input file is 01_HFgap_corr_rim.in
Report file is ./r-01_HFgap_corr_rim_00_HF_and_locXC_gw0_rim_cut
Precision is SINGLE
Log files in ./LOG
Job string(s)-dir(s) (main): 01_HFgap_corr_rim_00
[RD./SAVE//ns.db1]------------------------------------------
Bands : 154
K-points : 4
G-vectors [RL space]: 1234451
Components [wavefunctions]: 154350
Symmetries [spatial+T-rev]: 2
Spinor components : 1
Spin polarizations : 2
Temperature [ev]: 0.02585
Electrons : 256.0000
WF G-vectors : 162495
Max atoms/species : 32
No. of atom species : 2
Exact exchange fraction in XC : 0.000000
Exact exchange screening in XC : 0.000000
Magnetic symmetries : no
- S/N 006428 -------------------------- v.04.05.02 r.09122 -
[02] CORE Variables Setup
=========================
[02.01] Unit cells
==================
Unit cell is Unknown
... containing 24C32N atoms
... with scaling factors [a.u.]: 25.99056 21.17718 28.34589
Direct Lattice(DL) unit cell [iru / cc(a.u.)]
A1 = 1.000000 0.2098E-3 0.000000 25.99056 0.0044 0.000000
A2 = 0.499986 1.000000 0.000000 12.99492 21.17718 0.000000
A3 = 0.000000 0.000000 1.000000 0.000000 0.000000 28.34589
DL volume [au]:0.1560E+5
Reciprocal Lattice(RL) unit cell [iku / cc]
B1 = 1.000105 -0.500038 0.000000 0.241774 -0.148359 0.000000
B2 =-.2098E-3 1.000105 0.000000 -.5071E-4 0.296727 0.000000
B3 = 0.000000 0.000000 1.000000 0.000000 0.000000 0.221661
[02.02] Symmetries
==================
DL (S)ymmetries [cc]
[S1] 1.000 0.000 0.000 0.3795E-7 1.000 0.000 0.000 0.000 1.000
[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)
[S235482]:1234451(0.1400E+6) [S235481]:1234447(0.1400E+6) [S235480]:1234437(0.1400E+6) [S235479]:12
[S235478]:1234427(0.1400E+6) [S235477]:1234423(0.1400E+6) [S235476]:1234419(0.1400E+6) [S235475]:12
[S235474]:1234391(0.1400E+6) [S235473]:1234387(0.1400E+6) [S235472]:1234383(0.1400E+6) [S235471]:12
[S235470]:1234375(0.1400E+6) [S235469]:1234371(0.1400E+6) [S235468]:1234363(0.1400E+6) [S235467]:12
[S235466]:1234355(0.1400E+6) [S235465]:1234349(0.1400E+6) [S235464]:1234341(0.1400E+6) [S235463]:12
[S235462]:1234321(0.1400E+6) [S235461]:1234317(0.1400E+6) [S235460]:1234313(0.1400E+6) [S235459]:12
[S235458]:1234285(0.1400E+6) [S235457]:1234281(0.1400E+6) [S235456]:1234273(0.1400E+6) [S235455]:12
...
[S12]:29( 128.2907) [S11]:27( 128.2576) [S10]:25( 116.8849) [S9]:23( 98.26739)
[S8]:21( 68.59035) [S7]:17( 64.79946) [S6]:13( 64.78844) [S5]:9( 44.02351)
[S4]:7( 40.23261) [S3]:5( 40.22159) [S2]:3( 24.56685) [S1]:1( 0.000000)
[02.04] K-grid lattice
======================
Compatible Grid is 2D
B1 [rlu]=-0.500000 -0.500000 0.000000
B2 =-.5000 -.8941E-7 0.000
Grid dimensions : 2 2
K lattice UC volume [au]: 0.0040
[02.05] Energies [ev] & Occupations
===================================
[X]Fermi Level [ev]: -2.791624
[X]VBM / CBm [ev]: -0.957597 0.884453
[X]VBM / CBm [ev]: -0.957780 0.884177
[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
[X] [spin up] 0001-0128 0129-0154
[X] [dn] 0001-0128 0129-0154
[X]Indirect Gaps [ev]: 1.841774 1.969426
[X] [spin up]: 1.842050 1.969703
[X] [spin dn]: 1.841957 1.969618
[X]Direct Gaps [ev]: 1.841774 2.219129
[X] [spin up]: 1.842050 2.219416
[X] [spin dn]: 1.841957 2.219321
X BZ K-points : 4
Energy unit is electronVolt [eV]
*X* K [1] : 0.000000 0.000000 0.000000 ( cc) * Comp.s 154197 * weight 0.250000
0.000000 0.000000 0.000000 (rlu)
[up] E -23.22320 -23.04509 -23.04232 -23.03916 -21.96440 -21.96323 -21.93943 -21.03417
E -20.86539 -20.82766 -20.82687 -20.79377 -20.74443 -19.76829 -19.76752 -19.76460
E -18.90414 -18.88551 -18.70647 -18.69126 -18.68959 -18.59579 -18.59258 -18.59183
E -18.03712 -18.03459 -18.00430 -17.68933 -17.37042 -17.36978 -17.35710 -17.11206
E -14.32718 -14.32681 -14.28963 -14.06434 -13.95226 -13.95207 -13.47025 -13.44970
E -12.58617 -12.58299 -12.58215 -12.16729 -12.03289 -11.87014 -10.99069 -10.94882
E -10.94514 -10.84700 -10.84538 -10.80323 -10.58955 -10.55631 -10.48391 -10.48153
E -10.43632 -9.40487 -9.38711 -9.38308 -9.09691 -9.08870 -9.08346 -8.91246
E -8.880013 -8.878347 -8.567692 -8.466644 -8.227538 -8.197803 -8.196970 -7.761639
E -7.434592 -7.431515 -7.301878 -7.141311 -6.748368 -6.744601 -6.544678 -6.281319
E -6.064731 -6.063141 -6.029632 -5.936350 -5.553121 -4.979087 -4.975292 -4.959041
E -4.521653 -4.417470 -4.415833 -4.382815 -4.271816 -4.224744 -4.203276 -4.126233
E -4.124907 -4.021655 -4.016125 -3.940907 -3.582685 -3.519497 -3.406794 -3.404857
E -3.386981 -3.350488 -3.347078 -3.234512 -2.467108 -2.356319 -2.354394 -2.331611
E -2.269803 -2.260349 -2.258403 -2.176146 -2.174659 -2.055694 -1.845855 -1.773079
E -1.539083 -1.535986 -1.534287 -1.488041 -1.242167 -1.173845 -1.088500 -1.085250
E 1.134167 1.135409 1.176390 1.645406 1.926540 2.075846 2.079231 2.158112
E 2.329469 2.415930 2.418350 2.468641 3.963692 4.279617 4.365515 4.435056
E 4.439946 4.780701 4.841861 4.843609 4.873092 5.026161 5.077649 5.080696
E 5.234774 5.392599
[dn] E -23.22344 -23.04531 -23.04255 -23.03939 -21.96467 -21.96350 -21.93970 -21.03441
E -20.86565 -20.82792 -20.82714 -20.79403 -20.74470 -19.76855 -19.76778 -19.76486
E -18.90441 -18.88576 -18.70669 -18.69148 -18.68981 -18.59604 -18.59283 -18.59208
E -18.03736 -18.03482 -18.00453 -17.68954 -17.37065 -17.37001 -17.35733 -17.11229
E -14.32747 -14.32711 -14.28993 -14.06463 -13.95255 -13.95236 -13.47054 -13.44999
E -12.58645 -12.58328 -12.58244 -12.16759 -12.03317 -11.87043 -10.99095 -10.94909
E -10.94541 -10.84727 -10.84565 -10.80350 -10.58982 -10.55657 -10.48420 -10.48181
E -10.43661 -9.40515 -9.38739 -9.38336 -9.09719 -9.08897 -9.08372 -8.91272
E -8.880299 -8.878633 -8.567951 -8.466869 -8.227806 -8.198047 -8.197213 -7.761924
E -7.434871 -7.431794 -7.302159 -7.141585 -6.748634 -6.744867 -6.544951 -6.281574
E -6.065000 -6.063410 -6.029896 -5.936617 -5.553358 -4.979331 -4.975537 -4.959299
E -4.521893 -4.417705 -4.416070 -4.383064 -4.272048 -4.225009 -4.203504 -4.126471
E -4.125143 -4.021905 -4.016376 -3.941171 -3.582947 -3.519754 -3.407053 -3.405117
E -3.387216 -3.350737 -3.347328 -3.234761 -2.467279 -2.356555 -2.354630 -2.331832
E -2.270030 -2.260550 -2.258605 -2.176383 -2.174896 -2.055928 -1.846072 -1.773317
E -1.539304 -1.536207 -1.534487 -1.488287 -1.242369 -1.174052 -1.088691 -1.085442
E 1.133880 1.135123 1.176110 1.645118 1.926233 2.075534 2.078919 2.157794
E 2.329182 2.415635 2.418054 2.468343 3.963480 4.279392 4.365254 4.434797
E 4.439687 4.780437 4.841654 4.843404 4.872867 5.025879 5.077394 5.080439
E 5.234576 5.392529
*X* K [2] :0.2536E-4 -0.148364 0.000000 ( cc) * Comp.s 154350 * weight 0.250000
0.000000 -0.500000 0.000000 (rlu)
[up] E -23.14682 -23.14396 -23.05167 -23.03052 -21.98970 -21.92777 -21.61781 -21.61659
E -20.86829 -20.83891 -20.82915 -20.82699 -20.11617 -20.11583 -19.70545 -19.66479
E -18.84331 -18.84138 -18.84085 -18.80823 -18.75394 -18.75206 -18.60604 -18.57854
E -17.97168 -17.96923 -17.80716 -17.80501 -17.35103 -17.34331 -17.22214 -17.22106
E -14.30689 -14.30376 -14.15170 -14.03304 -14.03025 -13.95398 -13.71328 -13.71235
E -12.50085 -12.49716 -12.49666 -12.45481 -11.46928 -11.46706 -11.11570 -10.98847
E -10.98815 -10.84209 -10.82449 -10.60876 -10.60617 -10.60333 -10.56088 -10.48400
E -10.32978 -10.32853 -9.79661 -9.66765 -9.27802 -9.10294 -8.77455 -8.77369
E -8.514642 -8.478270 -8.474614 -8.458802 -8.153932 -7.939102 -7.917806 -7.912969
E -7.751085 -7.453700 -7.247610 -7.244514 -6.876971 -6.612315 -6.437640 -6.434421
E -6.240798 -6.111701 -6.110488 -6.031203 -5.131289 -5.127832 -4.885702 -4.881403
E -4.486660 -4.484104 -4.446750 -4.371112 -4.262043 -4.260389 -4.210535 -4.150270
E -4.065044 -4.053951 -4.051020 -3.962260 -3.560133 -3.558828 -3.512305 -3.494004
E -3.344473 -3.341713 -3.294017 -3.266178 -2.438043 -2.397302 -2.396682 -2.358114
E -2.331573 -2.299309 -2.056711 -2.053547 -2.002260 -1.984393 -1.841122 -1.839128
E -1.605773 -1.544246 -1.500947 -1.492043 -1.268891 -1.265495 -1.264376 -0.957597
E 0.884453 1.412765 1.417211 1.455570 1.923766 1.927289 1.941325 2.141824
E 2.407163 2.462213 2.549223 2.551595 4.093599 4.098876 4.274739 4.476681
E 4.493660 4.494123 4.758698 4.881311 4.945364 4.963126 4.963862 5.181175
E 5.313571 5.313732
[dn] E -23.14706 -23.14420 -23.05190 -23.03075 -21.98997 -21.92804 -21.61807 -21.61685
E -20.86855 -20.83918 -20.82941 -20.82725 -20.11642 -20.11609 -19.70571 -19.66505
E -18.84355 -18.84162 -18.84108 -18.80846 -18.75419 -18.75231 -18.60629 -18.57879
E -17.97191 -17.96946 -17.80738 -17.80522 -17.35126 -17.34354 -17.22237 -17.22129
E -14.30718 -14.30406 -14.15199 -14.03333 -14.03054 -13.95429 -13.71358 -13.71264
E -12.50114 -12.49744 -12.49695 -12.45509 -11.46955 -11.46734 -11.11597 -10.98875
E -10.98843 -10.84235 -10.82477 -10.60904 -10.60645 -10.60361 -10.56115 -10.48429
E -10.33006 -10.32880 -9.79689 -9.66794 -9.27829 -9.10321 -8.77482 -8.77396
E -8.514910 -8.478518 -8.474862 -8.459050 -8.154179 -7.939387 -7.918081 -7.913245
E -7.751367 -7.453968 -7.247889 -7.244793 -6.877235 -6.612583 -6.437903 -6.434684
E -6.241064 -6.111966 -6.110753 -6.031472 -5.131535 -5.128078 -4.885949 -4.881661
E -4.486894 -4.484338 -4.446945 -4.371350 -4.262297 -4.260641 -4.210790 -4.150522
E -4.065284 -4.054205 -4.051273 -3.962519 -3.560390 -3.559085 -3.512561 -3.494253
E -3.344718 -3.341959 -3.294267 -3.266438 -2.438264 -2.397495 -2.396875 -2.358314
E -2.331793 -2.299555 -2.056931 -2.053767 -2.002501 -1.984618 -1.841366 -1.839371
E -1.605996 -1.544461 -1.501166 -1.492262 -1.269087 -1.265701 -1.264582 -0.957780
E 0.884177 1.412486 1.416933 1.455257 1.923446 1.926970 1.941036 2.141498
E 2.406867 2.461927 2.548933 2.551305 4.093356 4.098635 4.274465 4.476425
E 4.493453 4.493916 4.758516 4.881118 4.945096 4.962852 4.963588 5.180910
E 5.313334 5.313491
*X* K [3] :-0.120887 0.07418 0.000000 ( cc) * Comp.s 154286 * weight 0.250000
-0.500000 -.2980E-7 0.000000 (rlu)
[up] E -23.14474 -23.14380 -23.04347 -23.04255 -21.94793 -21.94786 -21.63528 -21.63488
E -20.87190 -20.87179 -20.79464 -20.79416 -20.12308 -20.12278 -19.68584 -19.68546
E -18.84300 -18.84269 -18.82390 -18.82292 -18.74505 -18.74477 -18.61427 -18.61385
E -17.94654 -17.94615 -17.81394 -17.81266 -17.34337 -17.34303 -17.22884 -17.22850
E -14.29681 -14.29661 -14.13294 -14.13192 -13.94445 -13.94396 -13.74000 -13.73927
E -12.52600 -12.52424 -12.44788 -12.44732 -11.40987 -11.40900 -11.06701 -11.06614
E -10.94535 -10.94460 -10.73582 -10.73512 -10.61592 -10.61503 -10.54518 -10.54434
E -10.31288 -10.31237 -9.72710 -9.72630 -9.04835 -9.04694 -8.81025 -8.80942
E -8.589885 -8.588786 -8.501326 -8.500925 -8.169339 -8.169258 -7.798101 -7.797015
E -7.570566 -7.569374 -7.283529 -7.283367 -6.661658 -6.659314 -6.470637 -6.470146
E -6.153211 -6.152601 -6.020111 -6.019189 -5.200385 -5.198064 -4.926445 -4.926161
E -4.486876 -4.486581 -4.403355 -4.402250 -4.259856 -4.259145 -4.185676 -4.184734
E -4.068937 -4.068382 -4.008075 -4.007339 -3.537518 -3.536903 -3.457599 -3.456656
E -3.360057 -3.359547 -3.270707 -3.269951 -2.410400 -2.409784 -2.323053 -2.321846
E -2.283025 -2.282403 -2.121479 -2.119960 -1.998785 -1.996861 -1.872015 -1.869594
E -1.640887 -1.640016 -1.563807 -1.561031 -1.188435 -1.186576 -1.069374 -1.067941
E 1.068221 1.069085 1.528850 1.530828 1.904609 1.905065 2.142594 2.143536
E 2.384048 2.384616 2.478179 2.479140 4.184216 4.185246 4.329077 4.330699
E 4.504333 4.505552 4.792786 4.794121 4.932918 4.933467 5.095891 5.098458
E 5.325891 5.327370
[dn] E -23.14498 -23.14404 -23.04370 -23.04278 -21.94820 -21.94813 -21.63555 -21.63514
E -20.87216 -20.87206 -20.79490 -20.79442 -20.12333 -20.12303 -19.68610 -19.68572
E -18.84324 -18.84294 -18.82413 -18.82315 -18.74530 -18.74502 -18.61452 -18.61410
E -17.94678 -17.94638 -17.81415 -17.81287 -17.34360 -17.34326 -17.22906 -17.22873
E -14.29710 -14.29690 -14.13323 -14.13221 -13.94475 -13.94426 -13.74029 -13.73956
E -12.52629 -12.52453 -12.44816 -12.44760 -11.41015 -11.40928 -11.06729 -11.06643
E -10.94561 -10.94487 -10.73610 -10.73540 -10.61619 -10.61530 -10.54545 -10.54461
E -10.31315 -10.31264 -9.72739 -9.72658 -9.04863 -9.04722 -8.81052 -8.80969
E -8.590126 -8.589028 -8.501582 -8.501182 -8.169606 -8.169523 -7.798375 -7.797290
E -7.570845 -7.569653 -7.283807 -7.283643 -6.661925 -6.659582 -6.470896 -6.470405
E -6.153479 -6.152869 -6.020380 -6.019457 -5.200622 -5.198302 -4.926702 -4.926417
E -4.487104 -4.486809 -4.403592 -4.402487 -4.260100 -4.259388 -4.185932 -4.184990
E -4.069176 -4.068621 -4.008335 -4.007600 -3.537772 -3.537158 -3.457858 -3.456916
E -3.360301 -3.359791 -3.270955 -3.270200 -2.410592 -2.409976 -2.323279 -2.322073
E -2.283232 -2.282610 -2.121707 -2.120189 -1.999022 -1.997098 -1.872250 -1.869831
E -1.641114 -1.640244 -1.564031 -1.561256 -1.188627 -1.186768 -1.069570 -1.068139
E 1.067941 1.068807 1.528557 1.530536 1.904300 1.904755 2.142279 2.143221
E 2.383755 2.384323 2.477885 2.478848 4.183990 4.185020 4.328814 4.330436
E 4.504110 4.505329 4.792548 4.793883 4.932686 4.933236 5.095613 5.098183
E 5.325674 5.327156
*X* K [4] :-0.120862 -0.07418 0.000000 ( cc) * Comp.s 154294 * weight 0.250000
-0.500000 -0.500000 0.000000 (rlu)
[up] E -23.14505 -23.14358 -23.04361 -23.04229 -21.94855 -21.94775 -21.63497 -21.63440
E -20.87191 -20.87169 -20.79503 -20.79466 -20.12273 -20.12195 -19.68623 -19.68591
E -18.84295 -18.84276 -18.82354 -18.82313 -18.74533 -18.74456 -18.61431 -18.61373
E -17.94624 -17.94601 -17.81373 -17.81310 -17.34363 -17.34310 -17.22871 -17.22853
E -14.29696 -14.29622 -14.13311 -14.13156 -13.94471 -13.94413 -13.74001 -13.73924
E -12.52612 -12.52571 -12.44691 -12.44602 -11.41124 -11.41063 -11.06648 -11.06488
E -10.94510 -10.94462 -10.73479 -10.73465 -10.61751 -10.61658 -10.54357 -10.54307
E -10.31408 -10.31305 -9.72542 -9.72400 -9.05054 -9.04775 -8.81212 -8.81174
E -8.587971 -8.587565 -8.501973 -8.501138 -8.169171 -8.168197 -7.798216 -7.796893
E -7.569040 -7.568356 -7.284232 -7.282830 -6.663093 -6.662003 -6.470841 -6.469390
E -6.152719 -6.152358 -6.018750 -6.018313 -5.201331 -5.199883 -4.925816 -4.924911
E -4.487688 -4.486738 -4.402877 -4.402127 -4.261232 -4.261002 -4.184120 -4.183013
E -4.069419 -4.068570 -4.007635 -4.006911 -3.537286 -3.536587 -3.457787 -3.457257
E -3.358970 -3.358744 -3.271364 -3.270725 -2.410118 -2.409519 -2.322928 -2.322664
E -2.283629 -2.282561 -2.119265 -2.118066 -2.001269 -1.999491 -1.870769 -1.870439
E -1.643234 -1.640783 -1.559849 -1.559497 -1.188014 -1.187267 -1.069716 -1.069023
E 1.068402 1.070194 1.529071 1.529721 1.908267 1.908749 2.139889 2.140352
E 2.381104 2.382518 2.479003 2.480511 4.187590 4.188352 4.326240 4.327425
E 4.506677 4.507022 4.792346 4.794046 4.931897 4.932912 5.095264 5.098834
E 5.326606 5.327332
[dn] E -23.14529 -23.14381 -23.04384 -23.04252 -21.94882 -21.94802 -21.63523 -21.63466
E -20.87218 -20.87196 -20.79529 -20.79493 -20.12299 -20.12220 -19.68649 -19.68617
E -18.84320 -18.84301 -18.82377 -18.82336 -18.74558 -18.74481 -18.61456 -18.61398
E -17.94648 -17.94624 -17.81394 -17.81331 -17.34386 -17.34332 -17.22894 -17.22876
E -14.29726 -14.29651 -14.13341 -14.13185 -13.94500 -13.94442 -13.74030 -13.73953
E -12.52641 -12.52600 -12.44719 -12.44630 -11.41152 -11.41091 -11.06676 -11.06516
E -10.94537 -10.94489 -10.73507 -10.73493 -10.61779 -10.61686 -10.54385 -10.54334
E -10.31436 -10.31333 -9.72571 -9.72429 -9.05082 -9.04803 -8.81240 -8.81201
E -8.588212 -8.587807 -8.502229 -8.501395 -8.169439 -8.168465 -7.798492 -7.797169
E -7.569319 -7.568635 -7.284507 -7.283106 -6.663360 -6.662270 -6.471100 -6.469649
E -6.152988 -6.152626 -6.019018 -6.018581 -5.201569 -5.200122 -4.926072 -4.925168
E -4.487917 -4.486966 -4.403113 -4.402363 -4.261476 -4.261246 -4.184375 -4.183269
E -4.069659 -4.068810 -4.007895 -4.007172 -3.537540 -3.536842 -3.458046 -3.457516
E -3.359216 -3.358989 -3.271611 -3.270972 -2.410310 -2.409712 -2.323155 -2.322891
E -2.283836 -2.282768 -2.119494 -2.118295 -2.001505 -1.999726 -1.871006 -1.870677
E -1.643461 -1.641009 -1.560074 -1.559723 -1.188205 -1.187458 -1.069913 -1.069221
E 1.068123 1.069916 1.528778 1.529428 1.907958 1.908441 2.139573 2.140036
E 2.380811 2.382225 2.478709 2.480218 4.187366 4.188127 4.325976 4.327162
E 4.506454 4.506798 4.792106 4.793808 4.931668 4.932682 5.094988 5.098558
E 5.326392 5.327112
Timing [Min/Max/Average]: 01s/01s/01s
[03] Transferred momenta grid
=============================
[RD./SAVE//ndb.kindx]---------------------------------------
Fragmentation :no
Polarization last K : 4
QP states : 1 4
X grid is uniform :yes
BS scattering :no
COLL scattering :no
- S/N 006428 -------------------------- v.04.05.02 r.09122 -
IBZ Q-points : 4
BZ Q-points : 4
Q [00001] : 0.00 0.00 0.00 (iku) * weight 0.250000
Q [00002] :0.1049E-3 -.5001 0.000 (iku) * weight 0.250000
Q [00003] :-0.500053 0.250019 0.000000 (iku) * weight 0.250000
Q [00004] :-0.499948 -0.250033 0.000000 (iku) * weight 0.250000
Q [00001] : 0.00 0.00 0.00 (cc ) * weight 0.250000
Q [00002] :0.2535E-4 -.1484 0.000 (cc ) * weight 0.250000
Q [00003] :-0.120887 0.074180 0.000000 (cc ) * weight 0.250000
Q [00004] :-0.120862 -0.074184 0.000000 (cc ) * weight 0.250000
[04] Coloumb potential Random Integration (RIM)
===============================================
[04.01] RIM initialization
==========================
* Diagonal components only detected *
8 x (sBL volume) [au]: 0.03180
sBZ random points : 5000000
Points outside the sBZ : 40000403
RL volume [au]: 0.01590
Integrated volume [au]: 0.01590
[04.02] RIM integrals
=====================
Gamma point sphere radius [au]: 0.05747
Points outside the sphere : 4000696
[Int_sBZ(q=0) 1/q^2]*(Vol_sBZ)^(-1/3) = 7.498209
should be < 7.795600
[WR./01_HFgap_corr_rim_00//ndb.RIM]-------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 4 4 4 4
Coulombian RL components : 53
Coulombian diagonal components :yes
RIM random points : 5000000
RIM RL volume [a.u.]: 0.01590
Real RL volume [a.u.]: 0.01590
Eps^-1 reference component :0
Eps^-1 components : 0.00 0.00 0.00
RIM anysotropy factor : 0.000000
- S/N 006428 -------------------------- v.04.05.02 r.09122 -
Summary of Coulomb integrals for non-metallic bands |Q|[au] RIM/Bare:
Q [1]:0.1000E-40.9619 * Q [4]: 0.141813 0.933439
Q [3]: 0.141832 0.933176 * Q [2]: 0.148364 0.951299
Non-periodic chartesian directions :none
Optical renormalization [au]: 28.34589
Polarizability dimension :length
Timing [Min/Max/Average]: 10s/10s/10s
[05] Coloumb potential CutOff :box
==================================
Cut directions :Z
Box sides [au]: 20.00000
Symmetry test passed :yes
[WR./01_HFgap_corr_rim_00//ndb.cutoff]----------------------
Brillouin Zone Q/K grids (IBZ/BZ): 4 4 4 4
CutOff Geometry :box z
Coulomb cutoff potential :box z 20.000
Box sides length [au]: 0.00000 0.00000 20.00000
Sphere/Cylinder radius [au]: 0.000000
Cylinder length [au]: 0.000000
RL components : 162505
RL components used in the sum : 1234451
RIM corrections included :yes
RIM RL components : 53
RIM random points : 5000000
- S/N 006428 -------------------------- v.04.05.02 r.09122 -
Timing [Min/Max/Average]: 39s/39s/39s
[06] Bare local and non-local Exchange-Correlation
==================================================
[VXC] Plane waves : 154201
[EXS] Plane waves : 154201
QP @ K 1 - 4 : b 127 - 130
[WF-HF/Rho] Performing Wave-Functions I/O from ./SAVE
[FFT-HF/Rho] Mesh size: 72 69 77
[WF-HF/Rho loader] Normalization (few states) min/max :0.703E-11 1.00
PP Number of Atomic Species 2
NLCC RL compoments 1234451
- S/N 006428 -------------------------- v.04.05.02 r.09122 -
[xc] Functional Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
[xc] LIBXC used to calculate xc functional
[xc] E_xc : -123.2609 [Ha]
E_xc : -246.5219 [Ry]
XC HF and DFT [eV] @ K [1] (iku): 0.00 0.00 0.00
<127(up)|HF|127(up)> = -20.07830 0.000000 <127(up)|DFT|127(up)> = -17.16145 0.336E-11
<127(dn)|HF|127(dn)> = -20.07795 0.000000 <127(dn)|DFT|127(dn)> = -17.16142 -.138E-09
<128(up)|HF|128(up)> = -20.07862 0.000000 <128(up)|DFT|128(up)> = -17.16383 -.129E-09
<128(dn)|HF|128(dn)> = -20.07826 0.000000 <128(dn)|DFT|128(dn)> = -17.16376 0.996E-11
<129(up)|HF|129(up)> = -10.43428 0.000000 <129(up)|DFT|129(up)> = -15.14392 -.155E-09
<129(dn)|HF|129(dn)> = -10.43444 0.000000 <129(dn)|DFT|129(dn)> = -15.14401 -.521E-10
<130(up)|HF|130(up)> = -10.43493 0.000000 <130(up)|DFT|130(up)> = -15.14388 0.489E-10
<130(dn)|HF|130(dn)> = -10.43509 0.000000 <130(dn)|DFT|130(dn)> = -15.14400 -.125E-09
XC HF and DFT [eV] @ K [2] (iku):0.1049E-3 -.5001 0.000
<127(up)|HF|127(up)> = -20.93129 0.000000 <127(up)|DFT|127(up)> = -17.25637 -.2733E-8
<127(dn)|HF|127(dn)> = -20.93071 0.000000 <127(dn)|DFT|127(dn)> = -17.25627 0.213E-09
<128(up)|HF|128(up)> = -19.95028 0.000000 <128(up)|DFT|128(up)> = -17.25216 0.1500E-8
<128(dn)|HF|128(dn)> = -19.94993 0.000000 <128(dn)|DFT|128(dn)> = -17.25209 0.342E-09
<129(up)|HF|129(up)> = -10.50090 0.000000 <129(up)|DFT|129(up)> = -15.06534 -.4278E-8
<129(dn)|HF|129(dn)> = -10.50106 0.000000 <129(dn)|DFT|129(dn)> = -15.06549 0.5128E-8
<130(up)|HF|130(up)> = -10.41477 0.000000 <130(up)|DFT|130(up)> = -15.17390 0.3391E-8
<130(dn)|HF|130(dn)> = -10.41489 0.000000 <130(dn)|DFT|130(dn)> = -15.17402 0.649E-09
XC HF and DFT [eV] @ K [3] (iku):-0.500052 0.250019 0.000000
<127(up)|HF|127(up)> = -20.39014 0.000000 <127(up)|DFT|127(up)> = -17.28073 -.2619E-8
<127(dn)|HF|127(dn)> = -20.38975 0.000000 <127(dn)|DFT|127(dn)> = -17.28065 -.4229E-8
<128(up)|HF|128(up)> = -20.38805 0.000000 <128(up)|DFT|128(up)> = -17.28076 -.7506E-8
<128(dn)|HF|128(dn)> = -20.38767 0.000000 <128(dn)|DFT|128(dn)> = -17.28067 -.7587E-8
<129(up)|HF|129(up)> = -10.45262 0.000000 <129(up)|DFT|129(up)> = -15.10591 -.4857E-8
<129(dn)|HF|129(dn)> = -10.45277 0.000000 <129(dn)|DFT|129(dn)> = -15.10602 0.2908E-8
<130(up)|HF|130(up)> = -10.45254 0.000000 <130(up)|DFT|130(up)> = -15.10594 -.3236E-8
<130(dn)|HF|130(dn)> = -10.45269 0.000000 <130(dn)|DFT|130(dn)> = -15.10607 -.365E-09
XC HF and DFT [eV] @ K [4] (iku):-0.499948 -0.250033 0.000000
<127(up)|HF|127(up)> = -20.39100 0.000000 <127(up)|DFT|127(up)> = -17.28076 0.1068E-8
<127(dn)|HF|127(dn)> = -20.39061 0.000000 <127(dn)|DFT|127(dn)> = -17.28067 -.1830E-8
<128(up)|HF|128(up)> = -20.39163 0.000000 <128(up)|DFT|128(up)> = -17.28152 0.8121E-8
<128(dn)|HF|128(dn)> = -20.39125 0.000000 <128(dn)|DFT|128(dn)> = -17.28139 0.3072E-8
<129(up)|HF|129(up)> = -10.45290 0.000000 <129(up)|DFT|129(up)> = -15.10597 -.314E-09
<129(dn)|HF|129(dn)> = -10.45305 0.000000 <129(dn)|DFT|129(dn)> = -15.10610 -.3278E-8
<130(up)|HF|130(up)> = -10.45315 0.000000 <130(up)|DFT|130(up)> = -15.10643 0.4359E-8
<130(dn)|HF|130(dn)> = -10.45329 0.000000 <130(dn)|DFT|130(dn)> = -15.10654 0.4811E-8
[WR./01_HFgap_corr_rim_00//ndb.HF_and_locXC]----------------
Brillouin Zone Q/K grids (IBZ/BZ): 4 4 4 4
RL vectors (WF): 162505
Coulomb cutoff potential :box z 20.000
Fragmentation :no
Electronic Temperature [K]: 300.0765
Bosonic Temperature [K]: 300.0765
Green`s function wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Total number of QP states : 32
Exchange RL vectors : 154201
Exchange summation bands : 128
RIM RL components : 53
RIM random points : 5000000
- S/N 006428 -------------------------- v.04.05.02 r.09122 -
[06.01] HF occupations report
=============================
[HF]Fermi Level [ev]: -2.791624
[HF]VBM / CBm [ev]: -3.655720 5.448895
[HF]VBM / CBm [ev]: -3.655624 5.448602
[HF]Electronic Temp. [ev K]: 0.2586E-1 300.1
[HF]Bosonic Temp. [ev K]: 0.2586E-1 300.1
[HF]Finite Temperature mode: yes
[HF]El. density [cm-3]: 0.111E+24
[HF]States summary : Full Metallic Empty
[HF] [spin up] 0001-0128 0129-0154
[HF] [dn] 0001-0128 0129-0154
[HF]Indirect Gaps [ev]: 9.104226 9.627678
[HF] [spin up]: 9.104614 9.628031
[HF] [spin dn]: 9.104226 9.627678
[HF]Direct Gaps [ev]: 9.104226 9.900252
[HF] [spin up]: 9.104614 9.900603
[HF] [spin dn]: 9.104226 9.900252
Timing [Min/Max/Average]: 18s/24s/21s
[07] Dyson equation: Newton solver
==================================
Any help is greatly appreciated. Thanks in advance,
I am trying to add the correlation term to the Hartree-Fock one to get the band-gap of an almost-2D single layer. I have converged the RIM and HF parameters, but when I add the correlation term I am getting an error, which doesn't look like a memory issue. In detail, the following is the error I get:
forrtl: severe (66): output statement overflows record, unit -5, file Internal Formatted Write
Image PC Routine Line Source
yambo 0000000000A02BAC Unknown Unknown Unknown
yambo 0000000000A3BF91 Unknown Unknown Unknown
yambo 00000000004712BC Unknown Unknown Unknown
yambo 000000000045653A Unknown Unknown Unknown
yambo 000000000040D166 Unknown Unknown Unknown
yambo 000000000040607E Unknown Unknown Unknown
libc-2.11.3.so 00002B83EF56FC36 __libc_start_main Unknown Unknown
yambo 0000000000404EA9 Unknown Unknown Unknown
repeated many times. The message doesn't report any Out-of-memory warning, but reports some fortran complain; however I'd exlude a compilation error, as I get this behavior on two different clusters, one of which is Cineca's Marconi. Therefore there is the possibility I am setting something wrong in the input. Hereby you can find the input file, generated with yambo -F input.in -r -x -g n :
rim_cut # [R RIM CUT] Coulomb potential
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
gw0 # [R GW] GoWo Quasiparticle energy levels
StdoHash= 40 # [IO] Live-timing Hashes
Nelectro= 256.0000 # Electrons number
ElecTemp= 0.02585 eV # Electronic Temperature
BoseTemp=-1.000000 eV # Bosonic Temperature
OccTresh=0.1000E-4 # Occupation treshold (metallic bands)
NLogCPUs=0 # [PARALLEL] Live-timing CPU`s (0 for all)
DBsIOoff= "none" # [IO] Space-separated list of DB with NO I/O. DB=(DIP,X,HF,COLLs,J,GF,CARRIERs,OBS,W,SC,BS,ALL)
DBsFRAGpm= "none" # [IO] Space-separated list of +DB to FRAG and -DB to NOT FRAG. DB=(DIP,X,W,HF,COLLS,K,BS,QINDX,RT,ELP
FFTGvecs= 162505 RL # [FFT] Plane-waves
#WFbuffIO # [IO] Wave-functions buffered I/O
PAR_def_mode= "balanced" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
SE_CPU= "" # [PARALLEL] CPUs for each role
SE_ROLEs= "" # [PARALLEL] CPUs roles (q,qp,b)
RandQpts=5000000 # [RIM] Number of random q-points in the BZ
RandGvec= 50 RL # [RIM] Coulomb interaction RS components
#QpgFull # [F RIM] Coulomb interaction: Full matrix
% Em1Anys
0.00 | 0.00 | 0.00 | # [RIM] X Y Z Static Inverse dielectric matrix
%
IDEm1Ref=0 # [RIM] Dielectric matrix reference component 1(x)/2(y)/3(z)
CUTGeo= "box Z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere/ws X/Y/Z/XY..
% CUTBox
0.00 | 0.00 | 20.00 | # [CUT] [au] Box sides
%
CUTRadius= 0.000000 # [CUT] [au] Sphere/Cylinder radius
CUTCylLen= 0.000000 # [CUT] [au] Cylinder length
CUTwsGvec= 0.700000 # [CUT] WS cutoff: number of G to be modified
#CUTCol_test # [CUT] Perform a cutoff test in R-space
EXXRLvcs= 70 Ry # [XX] Exchange RL components
VXCRLvcs= 70 Ry # [XC] XCpotential RL components
#UseNLCC # [XC] If present, add NLCC contributions to the charge density
XfnQPdb= "none" # [EXTQP Xd] Database
XfnQP_N= 1 # [EXTQP Xd] Interpolation neighbours
% XfnQP_up_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP Xd] E parameters UP (c/v) eV|adim|adim
%
XfnQP_up_Z= ( 1.000000 , 0.000000 ) # [EXTQP Xd] Z factor UP (c/v)
XfnQP_up_Wv_E= 0.000000eV # [EXTQP Xd] W Energy reference UP (valence)
% XfnQP_up_Wv
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters UP (valence) eV| 1|eV^-1
%
XfnQP_up_Wv_dos= 0.0000eV # [EXTQP Xd] W dos pre-factor UP (valence)
XfnQP_up_Wc_E= 0.000000eV # [EXTQP Xd] W Energy reference UP (conduction)
% XfnQP_up_Wc
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters UP (conduction) eV| 1 |eV^-1
%
XfnQP_up_Wc_dos= 0.0000eV # [EXTQP Xd] W dos pre-factor UP (conduction)
% XfnQP_dn_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP Xd] E parameters DOWN (c/v) eV|adim|adim
%
XfnQP_dn_Z= ( 1.000000 , 0.000000 ) # [EXTQP Xd] Z factor DOWN (c/v)
XfnQP_dn_Wv_E= 0.000000eV # [EXTQP Xd] W Energy reference DOWN (valence)
% XfnQP_dn_Wv
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters DOWN (valence) eV| 1|eV^-1
%
XfnQP_dn_Wv_dos= 0.0000eV # [EXTQP Xd] W dos pre-factor DOWN (valence)
XfnQP_dn_Wc_E= 0.000000eV # [EXTQP Xd] W Energy reference DOWN (conduction)
% XfnQP_dn_Wc
0.00 | 0.00 | 0.00 | # [EXTQP Xd] W parameters DOWN (conduction) eV| 1 |eV^-1
%
XfnQP_dn_Wc_dos= 0.0000eV # [EXTQP Xd] W dos pre-factor DOWN (conduction)
GfnQPdb= "none" # [EXTQP G] Database
GfnQP_N= 1 # [EXTQP G] Interpolation neighbours
% GfnQP_up_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP G] E parameters UP (c/v) eV|adim|adim
%
GfnQP_up_Z= ( 1.000000 , 0.000000 ) # [EXTQP G] Z factor UP (c/v)
GfnQP_up_Wv_E= 0.000000eV # [EXTQP G] W Energy reference UP (valence)
% GfnQP_up_Wv
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters UP (valence) eV| 1|eV^-1
%
GfnQP_up_Wv_dos= 0.0000eV # [EXTQP G] W dos pre-factor UP (valence)
GfnQP_up_Wc_E= 0.000000eV # [EXTQP G] W Energy reference UP (conduction)
% GfnQP_up_Wc
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters UP (conduction) eV| 1 |eV^-1
%
GfnQP_up_Wc_dos= 0.0000eV # [EXTQP G] W dos pre-factor UP (conduction)
% GfnQP_dn_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP G] E parameters DOWN (c/v) eV|adim|adim
%
GfnQP_dn_Z= ( 1.000000 , 0.000000 ) # [EXTQP G] Z factor DOWN (c/v)
GfnQP_dn_Wv_E= 0.000000eV # [EXTQP G] W Energy reference DOWN (valence)
% GfnQP_dn_Wv
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters DOWN (valence) eV| 1|eV^-1
%
GfnQP_dn_Wv_dos= 0.0000eV # [EXTQP G] W dos pre-factor DOWN (valence)
GfnQP_dn_Wc_E= 0.000000eV # [EXTQP G] W Energy reference DOWN (conduction)
% GfnQP_dn_Wc
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters DOWN (conduction) eV| 1 |eV^-1
%
GfnQP_dn_Wc_dos= 0.0000eV # [EXTQP G] W dos pre-factor DOWN (conduction)
BoseCut= 0.10000 # [BOSE] Finite T Bose function cutoff
ShiftedPaths= "" # [DIP] Shifted grids paths (separated by a space)
% GbndRnge
127 | 130 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors
% BndsRnXd
127 | 130 | # [Xd] Polarization function bands
%
NGsBlkXd= 1 Ry # [Xd] Response block size
% DmRngeXd
0.10000 | 0.10000 | eV # [Xd] Damping range
%
DmERefXd= 0.000000 eV # [Xd] Damping reference energy
CGrdSpXd= 100.0000 # [Xd] [o/o] Coarse grid controller
ETStpsXd= 100 # [Xd] Total Energy steps
EMStpsXd= 100.0000 # [Xd] [o/o] Memory Energy steps
DrudeWXd= ( 0.00 , 0.00 ) eV # [Xd] Drude plasmon
% EhEngyXd
-1.000000 |-1.000000 | eV # [Xd] Electron-hole energy range
%
% LongDrXd
1.000000 | 0.000000 | 0.000000 | # [Xd] [cc] Electric Field
%
GTermKind= "none" # [GW] GW terminator ("none","BG" Bruneval-Gonze)
GTermEn= 40.81708 eV # [GW] GW terminator energy (only for kind="BG")
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
#NewtDchk # [GW] Test dSc/dw convergence
#ExtendOut # [GW] Print all variables in the output file
#OnMassShell # [F GW] On mass shell approximation
%QPkrange # # [GW] QP generalized Kpoint/Band indices
1|4|127|130|
%
%QPerange # # [GW] QP generalized Kpoint/Energy indices
1|4| 0.000000|-1.000000|
%
And here follows the content of the output :
GPL Version 4.5.2 Revision 9122. (Based on r.17116 h.2e426da)
MPI Build
http://www.yambo-code.org
07/24/2020 at 11:17 YAMBO @ cnode04
[01] CPU structure, Files & I/O Directories
===========================================
* CPU-Threads :48(CPU)-1(threads)-1(threads@X)-1(threads@DIP)-1(threads@SE)-1(threads@RT)-1(threads@K)-1(threads@NL)
* MPI CPU : 48
* THREADS (max): 1
* THREADS TOT(max): 48
* I/O NODES : 2
* NODES(computing): 2
* (I/O): 1
* Fragmented WFs : yes
CORE databases in .
Additional I/O in .
Communications in .
Input file is 01_HFgap_corr_rim.in
Report file is ./r-01_HFgap_corr_rim_00_HF_and_locXC_gw0_rim_cut
Precision is SINGLE
Log files in ./LOG
Job string(s)-dir(s) (main): 01_HFgap_corr_rim_00
[RD./SAVE//ns.db1]------------------------------------------
Bands : 154
K-points : 4
G-vectors [RL space]: 1234451
Components [wavefunctions]: 154350
Symmetries [spatial+T-rev]: 2
Spinor components : 1
Spin polarizations : 2
Temperature [ev]: 0.02585
Electrons : 256.0000
WF G-vectors : 162495
Max atoms/species : 32
No. of atom species : 2
Exact exchange fraction in XC : 0.000000
Exact exchange screening in XC : 0.000000
Magnetic symmetries : no
- S/N 006428 -------------------------- v.04.05.02 r.09122 -
[02] CORE Variables Setup
=========================
[02.01] Unit cells
==================
Unit cell is Unknown
... containing 24C32N atoms
... with scaling factors [a.u.]: 25.99056 21.17718 28.34589
Direct Lattice(DL) unit cell [iru / cc(a.u.)]
A1 = 1.000000 0.2098E-3 0.000000 25.99056 0.0044 0.000000
A2 = 0.499986 1.000000 0.000000 12.99492 21.17718 0.000000
A3 = 0.000000 0.000000 1.000000 0.000000 0.000000 28.34589
DL volume [au]:0.1560E+5
Reciprocal Lattice(RL) unit cell [iku / cc]
B1 = 1.000105 -0.500038 0.000000 0.241774 -0.148359 0.000000
B2 =-.2098E-3 1.000105 0.000000 -.5071E-4 0.296727 0.000000
B3 = 0.000000 0.000000 1.000000 0.000000 0.000000 0.221661
[02.02] Symmetries
==================
DL (S)ymmetries [cc]
[S1] 1.000 0.000 0.000 0.3795E-7 1.000 0.000 0.000 0.000 1.000
[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)
[S235482]:1234451(0.1400E+6) [S235481]:1234447(0.1400E+6) [S235480]:1234437(0.1400E+6) [S235479]:12
[S235478]:1234427(0.1400E+6) [S235477]:1234423(0.1400E+6) [S235476]:1234419(0.1400E+6) [S235475]:12
[S235474]:1234391(0.1400E+6) [S235473]:1234387(0.1400E+6) [S235472]:1234383(0.1400E+6) [S235471]:12
[S235470]:1234375(0.1400E+6) [S235469]:1234371(0.1400E+6) [S235468]:1234363(0.1400E+6) [S235467]:12
[S235466]:1234355(0.1400E+6) [S235465]:1234349(0.1400E+6) [S235464]:1234341(0.1400E+6) [S235463]:12
[S235462]:1234321(0.1400E+6) [S235461]:1234317(0.1400E+6) [S235460]:1234313(0.1400E+6) [S235459]:12
[S235458]:1234285(0.1400E+6) [S235457]:1234281(0.1400E+6) [S235456]:1234273(0.1400E+6) [S235455]:12
...
[S12]:29( 128.2907) [S11]:27( 128.2576) [S10]:25( 116.8849) [S9]:23( 98.26739)
[S8]:21( 68.59035) [S7]:17( 64.79946) [S6]:13( 64.78844) [S5]:9( 44.02351)
[S4]:7( 40.23261) [S3]:5( 40.22159) [S2]:3( 24.56685) [S1]:1( 0.000000)
[02.04] K-grid lattice
======================
Compatible Grid is 2D
B1 [rlu]=-0.500000 -0.500000 0.000000
B2 =-.5000 -.8941E-7 0.000
Grid dimensions : 2 2
K lattice UC volume [au]: 0.0040
[02.05] Energies [ev] & Occupations
===================================
[X]Fermi Level [ev]: -2.791624
[X]VBM / CBm [ev]: -0.957597 0.884453
[X]VBM / CBm [ev]: -0.957780 0.884177
[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
[X] [spin up] 0001-0128 0129-0154
[X] [dn] 0001-0128 0129-0154
[X]Indirect Gaps [ev]: 1.841774 1.969426
[X] [spin up]: 1.842050 1.969703
[X] [spin dn]: 1.841957 1.969618
[X]Direct Gaps [ev]: 1.841774 2.219129
[X] [spin up]: 1.842050 2.219416
[X] [spin dn]: 1.841957 2.219321
X BZ K-points : 4
Energy unit is electronVolt [eV]
*X* K [1] : 0.000000 0.000000 0.000000 ( cc) * Comp.s 154197 * weight 0.250000
0.000000 0.000000 0.000000 (rlu)
[up] E -23.22320 -23.04509 -23.04232 -23.03916 -21.96440 -21.96323 -21.93943 -21.03417
E -20.86539 -20.82766 -20.82687 -20.79377 -20.74443 -19.76829 -19.76752 -19.76460
E -18.90414 -18.88551 -18.70647 -18.69126 -18.68959 -18.59579 -18.59258 -18.59183
E -18.03712 -18.03459 -18.00430 -17.68933 -17.37042 -17.36978 -17.35710 -17.11206
E -14.32718 -14.32681 -14.28963 -14.06434 -13.95226 -13.95207 -13.47025 -13.44970
E -12.58617 -12.58299 -12.58215 -12.16729 -12.03289 -11.87014 -10.99069 -10.94882
E -10.94514 -10.84700 -10.84538 -10.80323 -10.58955 -10.55631 -10.48391 -10.48153
E -10.43632 -9.40487 -9.38711 -9.38308 -9.09691 -9.08870 -9.08346 -8.91246
E -8.880013 -8.878347 -8.567692 -8.466644 -8.227538 -8.197803 -8.196970 -7.761639
E -7.434592 -7.431515 -7.301878 -7.141311 -6.748368 -6.744601 -6.544678 -6.281319
E -6.064731 -6.063141 -6.029632 -5.936350 -5.553121 -4.979087 -4.975292 -4.959041
E -4.521653 -4.417470 -4.415833 -4.382815 -4.271816 -4.224744 -4.203276 -4.126233
E -4.124907 -4.021655 -4.016125 -3.940907 -3.582685 -3.519497 -3.406794 -3.404857
E -3.386981 -3.350488 -3.347078 -3.234512 -2.467108 -2.356319 -2.354394 -2.331611
E -2.269803 -2.260349 -2.258403 -2.176146 -2.174659 -2.055694 -1.845855 -1.773079
E -1.539083 -1.535986 -1.534287 -1.488041 -1.242167 -1.173845 -1.088500 -1.085250
E 1.134167 1.135409 1.176390 1.645406 1.926540 2.075846 2.079231 2.158112
E 2.329469 2.415930 2.418350 2.468641 3.963692 4.279617 4.365515 4.435056
E 4.439946 4.780701 4.841861 4.843609 4.873092 5.026161 5.077649 5.080696
E 5.234774 5.392599
[dn] E -23.22344 -23.04531 -23.04255 -23.03939 -21.96467 -21.96350 -21.93970 -21.03441
E -20.86565 -20.82792 -20.82714 -20.79403 -20.74470 -19.76855 -19.76778 -19.76486
E -18.90441 -18.88576 -18.70669 -18.69148 -18.68981 -18.59604 -18.59283 -18.59208
E -18.03736 -18.03482 -18.00453 -17.68954 -17.37065 -17.37001 -17.35733 -17.11229
E -14.32747 -14.32711 -14.28993 -14.06463 -13.95255 -13.95236 -13.47054 -13.44999
E -12.58645 -12.58328 -12.58244 -12.16759 -12.03317 -11.87043 -10.99095 -10.94909
E -10.94541 -10.84727 -10.84565 -10.80350 -10.58982 -10.55657 -10.48420 -10.48181
E -10.43661 -9.40515 -9.38739 -9.38336 -9.09719 -9.08897 -9.08372 -8.91272
E -8.880299 -8.878633 -8.567951 -8.466869 -8.227806 -8.198047 -8.197213 -7.761924
E -7.434871 -7.431794 -7.302159 -7.141585 -6.748634 -6.744867 -6.544951 -6.281574
E -6.065000 -6.063410 -6.029896 -5.936617 -5.553358 -4.979331 -4.975537 -4.959299
E -4.521893 -4.417705 -4.416070 -4.383064 -4.272048 -4.225009 -4.203504 -4.126471
E -4.125143 -4.021905 -4.016376 -3.941171 -3.582947 -3.519754 -3.407053 -3.405117
E -3.387216 -3.350737 -3.347328 -3.234761 -2.467279 -2.356555 -2.354630 -2.331832
E -2.270030 -2.260550 -2.258605 -2.176383 -2.174896 -2.055928 -1.846072 -1.773317
E -1.539304 -1.536207 -1.534487 -1.488287 -1.242369 -1.174052 -1.088691 -1.085442
E 1.133880 1.135123 1.176110 1.645118 1.926233 2.075534 2.078919 2.157794
E 2.329182 2.415635 2.418054 2.468343 3.963480 4.279392 4.365254 4.434797
E 4.439687 4.780437 4.841654 4.843404 4.872867 5.025879 5.077394 5.080439
E 5.234576 5.392529
*X* K [2] :0.2536E-4 -0.148364 0.000000 ( cc) * Comp.s 154350 * weight 0.250000
0.000000 -0.500000 0.000000 (rlu)
[up] E -23.14682 -23.14396 -23.05167 -23.03052 -21.98970 -21.92777 -21.61781 -21.61659
E -20.86829 -20.83891 -20.82915 -20.82699 -20.11617 -20.11583 -19.70545 -19.66479
E -18.84331 -18.84138 -18.84085 -18.80823 -18.75394 -18.75206 -18.60604 -18.57854
E -17.97168 -17.96923 -17.80716 -17.80501 -17.35103 -17.34331 -17.22214 -17.22106
E -14.30689 -14.30376 -14.15170 -14.03304 -14.03025 -13.95398 -13.71328 -13.71235
E -12.50085 -12.49716 -12.49666 -12.45481 -11.46928 -11.46706 -11.11570 -10.98847
E -10.98815 -10.84209 -10.82449 -10.60876 -10.60617 -10.60333 -10.56088 -10.48400
E -10.32978 -10.32853 -9.79661 -9.66765 -9.27802 -9.10294 -8.77455 -8.77369
E -8.514642 -8.478270 -8.474614 -8.458802 -8.153932 -7.939102 -7.917806 -7.912969
E -7.751085 -7.453700 -7.247610 -7.244514 -6.876971 -6.612315 -6.437640 -6.434421
E -6.240798 -6.111701 -6.110488 -6.031203 -5.131289 -5.127832 -4.885702 -4.881403
E -4.486660 -4.484104 -4.446750 -4.371112 -4.262043 -4.260389 -4.210535 -4.150270
E -4.065044 -4.053951 -4.051020 -3.962260 -3.560133 -3.558828 -3.512305 -3.494004
E -3.344473 -3.341713 -3.294017 -3.266178 -2.438043 -2.397302 -2.396682 -2.358114
E -2.331573 -2.299309 -2.056711 -2.053547 -2.002260 -1.984393 -1.841122 -1.839128
E -1.605773 -1.544246 -1.500947 -1.492043 -1.268891 -1.265495 -1.264376 -0.957597
E 0.884453 1.412765 1.417211 1.455570 1.923766 1.927289 1.941325 2.141824
E 2.407163 2.462213 2.549223 2.551595 4.093599 4.098876 4.274739 4.476681
E 4.493660 4.494123 4.758698 4.881311 4.945364 4.963126 4.963862 5.181175
E 5.313571 5.313732
[dn] E -23.14706 -23.14420 -23.05190 -23.03075 -21.98997 -21.92804 -21.61807 -21.61685
E -20.86855 -20.83918 -20.82941 -20.82725 -20.11642 -20.11609 -19.70571 -19.66505
E -18.84355 -18.84162 -18.84108 -18.80846 -18.75419 -18.75231 -18.60629 -18.57879
E -17.97191 -17.96946 -17.80738 -17.80522 -17.35126 -17.34354 -17.22237 -17.22129
E -14.30718 -14.30406 -14.15199 -14.03333 -14.03054 -13.95429 -13.71358 -13.71264
E -12.50114 -12.49744 -12.49695 -12.45509 -11.46955 -11.46734 -11.11597 -10.98875
E -10.98843 -10.84235 -10.82477 -10.60904 -10.60645 -10.60361 -10.56115 -10.48429
E -10.33006 -10.32880 -9.79689 -9.66794 -9.27829 -9.10321 -8.77482 -8.77396
E -8.514910 -8.478518 -8.474862 -8.459050 -8.154179 -7.939387 -7.918081 -7.913245
E -7.751367 -7.453968 -7.247889 -7.244793 -6.877235 -6.612583 -6.437903 -6.434684
E -6.241064 -6.111966 -6.110753 -6.031472 -5.131535 -5.128078 -4.885949 -4.881661
E -4.486894 -4.484338 -4.446945 -4.371350 -4.262297 -4.260641 -4.210790 -4.150522
E -4.065284 -4.054205 -4.051273 -3.962519 -3.560390 -3.559085 -3.512561 -3.494253
E -3.344718 -3.341959 -3.294267 -3.266438 -2.438264 -2.397495 -2.396875 -2.358314
E -2.331793 -2.299555 -2.056931 -2.053767 -2.002501 -1.984618 -1.841366 -1.839371
E -1.605996 -1.544461 -1.501166 -1.492262 -1.269087 -1.265701 -1.264582 -0.957780
E 0.884177 1.412486 1.416933 1.455257 1.923446 1.926970 1.941036 2.141498
E 2.406867 2.461927 2.548933 2.551305 4.093356 4.098635 4.274465 4.476425
E 4.493453 4.493916 4.758516 4.881118 4.945096 4.962852 4.963588 5.180910
E 5.313334 5.313491
*X* K [3] :-0.120887 0.07418 0.000000 ( cc) * Comp.s 154286 * weight 0.250000
-0.500000 -.2980E-7 0.000000 (rlu)
[up] E -23.14474 -23.14380 -23.04347 -23.04255 -21.94793 -21.94786 -21.63528 -21.63488
E -20.87190 -20.87179 -20.79464 -20.79416 -20.12308 -20.12278 -19.68584 -19.68546
E -18.84300 -18.84269 -18.82390 -18.82292 -18.74505 -18.74477 -18.61427 -18.61385
E -17.94654 -17.94615 -17.81394 -17.81266 -17.34337 -17.34303 -17.22884 -17.22850
E -14.29681 -14.29661 -14.13294 -14.13192 -13.94445 -13.94396 -13.74000 -13.73927
E -12.52600 -12.52424 -12.44788 -12.44732 -11.40987 -11.40900 -11.06701 -11.06614
E -10.94535 -10.94460 -10.73582 -10.73512 -10.61592 -10.61503 -10.54518 -10.54434
E -10.31288 -10.31237 -9.72710 -9.72630 -9.04835 -9.04694 -8.81025 -8.80942
E -8.589885 -8.588786 -8.501326 -8.500925 -8.169339 -8.169258 -7.798101 -7.797015
E -7.570566 -7.569374 -7.283529 -7.283367 -6.661658 -6.659314 -6.470637 -6.470146
E -6.153211 -6.152601 -6.020111 -6.019189 -5.200385 -5.198064 -4.926445 -4.926161
E -4.486876 -4.486581 -4.403355 -4.402250 -4.259856 -4.259145 -4.185676 -4.184734
E -4.068937 -4.068382 -4.008075 -4.007339 -3.537518 -3.536903 -3.457599 -3.456656
E -3.360057 -3.359547 -3.270707 -3.269951 -2.410400 -2.409784 -2.323053 -2.321846
E -2.283025 -2.282403 -2.121479 -2.119960 -1.998785 -1.996861 -1.872015 -1.869594
E -1.640887 -1.640016 -1.563807 -1.561031 -1.188435 -1.186576 -1.069374 -1.067941
E 1.068221 1.069085 1.528850 1.530828 1.904609 1.905065 2.142594 2.143536
E 2.384048 2.384616 2.478179 2.479140 4.184216 4.185246 4.329077 4.330699
E 4.504333 4.505552 4.792786 4.794121 4.932918 4.933467 5.095891 5.098458
E 5.325891 5.327370
[dn] E -23.14498 -23.14404 -23.04370 -23.04278 -21.94820 -21.94813 -21.63555 -21.63514
E -20.87216 -20.87206 -20.79490 -20.79442 -20.12333 -20.12303 -19.68610 -19.68572
E -18.84324 -18.84294 -18.82413 -18.82315 -18.74530 -18.74502 -18.61452 -18.61410
E -17.94678 -17.94638 -17.81415 -17.81287 -17.34360 -17.34326 -17.22906 -17.22873
E -14.29710 -14.29690 -14.13323 -14.13221 -13.94475 -13.94426 -13.74029 -13.73956
E -12.52629 -12.52453 -12.44816 -12.44760 -11.41015 -11.40928 -11.06729 -11.06643
E -10.94561 -10.94487 -10.73610 -10.73540 -10.61619 -10.61530 -10.54545 -10.54461
E -10.31315 -10.31264 -9.72739 -9.72658 -9.04863 -9.04722 -8.81052 -8.80969
E -8.590126 -8.589028 -8.501582 -8.501182 -8.169606 -8.169523 -7.798375 -7.797290
E -7.570845 -7.569653 -7.283807 -7.283643 -6.661925 -6.659582 -6.470896 -6.470405
E -6.153479 -6.152869 -6.020380 -6.019457 -5.200622 -5.198302 -4.926702 -4.926417
E -4.487104 -4.486809 -4.403592 -4.402487 -4.260100 -4.259388 -4.185932 -4.184990
E -4.069176 -4.068621 -4.008335 -4.007600 -3.537772 -3.537158 -3.457858 -3.456916
E -3.360301 -3.359791 -3.270955 -3.270200 -2.410592 -2.409976 -2.323279 -2.322073
E -2.283232 -2.282610 -2.121707 -2.120189 -1.999022 -1.997098 -1.872250 -1.869831
E -1.641114 -1.640244 -1.564031 -1.561256 -1.188627 -1.186768 -1.069570 -1.068139
E 1.067941 1.068807 1.528557 1.530536 1.904300 1.904755 2.142279 2.143221
E 2.383755 2.384323 2.477885 2.478848 4.183990 4.185020 4.328814 4.330436
E 4.504110 4.505329 4.792548 4.793883 4.932686 4.933236 5.095613 5.098183
E 5.325674 5.327156
*X* K [4] :-0.120862 -0.07418 0.000000 ( cc) * Comp.s 154294 * weight 0.250000
-0.500000 -0.500000 0.000000 (rlu)
[up] E -23.14505 -23.14358 -23.04361 -23.04229 -21.94855 -21.94775 -21.63497 -21.63440
E -20.87191 -20.87169 -20.79503 -20.79466 -20.12273 -20.12195 -19.68623 -19.68591
E -18.84295 -18.84276 -18.82354 -18.82313 -18.74533 -18.74456 -18.61431 -18.61373
E -17.94624 -17.94601 -17.81373 -17.81310 -17.34363 -17.34310 -17.22871 -17.22853
E -14.29696 -14.29622 -14.13311 -14.13156 -13.94471 -13.94413 -13.74001 -13.73924
E -12.52612 -12.52571 -12.44691 -12.44602 -11.41124 -11.41063 -11.06648 -11.06488
E -10.94510 -10.94462 -10.73479 -10.73465 -10.61751 -10.61658 -10.54357 -10.54307
E -10.31408 -10.31305 -9.72542 -9.72400 -9.05054 -9.04775 -8.81212 -8.81174
E -8.587971 -8.587565 -8.501973 -8.501138 -8.169171 -8.168197 -7.798216 -7.796893
E -7.569040 -7.568356 -7.284232 -7.282830 -6.663093 -6.662003 -6.470841 -6.469390
E -6.152719 -6.152358 -6.018750 -6.018313 -5.201331 -5.199883 -4.925816 -4.924911
E -4.487688 -4.486738 -4.402877 -4.402127 -4.261232 -4.261002 -4.184120 -4.183013
E -4.069419 -4.068570 -4.007635 -4.006911 -3.537286 -3.536587 -3.457787 -3.457257
E -3.358970 -3.358744 -3.271364 -3.270725 -2.410118 -2.409519 -2.322928 -2.322664
E -2.283629 -2.282561 -2.119265 -2.118066 -2.001269 -1.999491 -1.870769 -1.870439
E -1.643234 -1.640783 -1.559849 -1.559497 -1.188014 -1.187267 -1.069716 -1.069023
E 1.068402 1.070194 1.529071 1.529721 1.908267 1.908749 2.139889 2.140352
E 2.381104 2.382518 2.479003 2.480511 4.187590 4.188352 4.326240 4.327425
E 4.506677 4.507022 4.792346 4.794046 4.931897 4.932912 5.095264 5.098834
E 5.326606 5.327332
[dn] E -23.14529 -23.14381 -23.04384 -23.04252 -21.94882 -21.94802 -21.63523 -21.63466
E -20.87218 -20.87196 -20.79529 -20.79493 -20.12299 -20.12220 -19.68649 -19.68617
E -18.84320 -18.84301 -18.82377 -18.82336 -18.74558 -18.74481 -18.61456 -18.61398
E -17.94648 -17.94624 -17.81394 -17.81331 -17.34386 -17.34332 -17.22894 -17.22876
E -14.29726 -14.29651 -14.13341 -14.13185 -13.94500 -13.94442 -13.74030 -13.73953
E -12.52641 -12.52600 -12.44719 -12.44630 -11.41152 -11.41091 -11.06676 -11.06516
E -10.94537 -10.94489 -10.73507 -10.73493 -10.61779 -10.61686 -10.54385 -10.54334
E -10.31436 -10.31333 -9.72571 -9.72429 -9.05082 -9.04803 -8.81240 -8.81201
E -8.588212 -8.587807 -8.502229 -8.501395 -8.169439 -8.168465 -7.798492 -7.797169
E -7.569319 -7.568635 -7.284507 -7.283106 -6.663360 -6.662270 -6.471100 -6.469649
E -6.152988 -6.152626 -6.019018 -6.018581 -5.201569 -5.200122 -4.926072 -4.925168
E -4.487917 -4.486966 -4.403113 -4.402363 -4.261476 -4.261246 -4.184375 -4.183269
E -4.069659 -4.068810 -4.007895 -4.007172 -3.537540 -3.536842 -3.458046 -3.457516
E -3.359216 -3.358989 -3.271611 -3.270972 -2.410310 -2.409712 -2.323155 -2.322891
E -2.283836 -2.282768 -2.119494 -2.118295 -2.001505 -1.999726 -1.871006 -1.870677
E -1.643461 -1.641009 -1.560074 -1.559723 -1.188205 -1.187458 -1.069913 -1.069221
E 1.068123 1.069916 1.528778 1.529428 1.907958 1.908441 2.139573 2.140036
E 2.380811 2.382225 2.478709 2.480218 4.187366 4.188127 4.325976 4.327162
E 4.506454 4.506798 4.792106 4.793808 4.931668 4.932682 5.094988 5.098558
E 5.326392 5.327112
Timing [Min/Max/Average]: 01s/01s/01s
[03] Transferred momenta grid
=============================
[RD./SAVE//ndb.kindx]---------------------------------------
Fragmentation :no
Polarization last K : 4
QP states : 1 4
X grid is uniform :yes
BS scattering :no
COLL scattering :no
- S/N 006428 -------------------------- v.04.05.02 r.09122 -
IBZ Q-points : 4
BZ Q-points : 4
Q [00001] : 0.00 0.00 0.00 (iku) * weight 0.250000
Q [00002] :0.1049E-3 -.5001 0.000 (iku) * weight 0.250000
Q [00003] :-0.500053 0.250019 0.000000 (iku) * weight 0.250000
Q [00004] :-0.499948 -0.250033 0.000000 (iku) * weight 0.250000
Q [00001] : 0.00 0.00 0.00 (cc ) * weight 0.250000
Q [00002] :0.2535E-4 -.1484 0.000 (cc ) * weight 0.250000
Q [00003] :-0.120887 0.074180 0.000000 (cc ) * weight 0.250000
Q [00004] :-0.120862 -0.074184 0.000000 (cc ) * weight 0.250000
[04] Coloumb potential Random Integration (RIM)
===============================================
[04.01] RIM initialization
==========================
* Diagonal components only detected *
8 x (sBL volume) [au]: 0.03180
sBZ random points : 5000000
Points outside the sBZ : 40000403
RL volume [au]: 0.01590
Integrated volume [au]: 0.01590
[04.02] RIM integrals
=====================
Gamma point sphere radius [au]: 0.05747
Points outside the sphere : 4000696
[Int_sBZ(q=0) 1/q^2]*(Vol_sBZ)^(-1/3) = 7.498209
should be < 7.795600
[WR./01_HFgap_corr_rim_00//ndb.RIM]-------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 4 4 4 4
Coulombian RL components : 53
Coulombian diagonal components :yes
RIM random points : 5000000
RIM RL volume [a.u.]: 0.01590
Real RL volume [a.u.]: 0.01590
Eps^-1 reference component :0
Eps^-1 components : 0.00 0.00 0.00
RIM anysotropy factor : 0.000000
- S/N 006428 -------------------------- v.04.05.02 r.09122 -
Summary of Coulomb integrals for non-metallic bands |Q|[au] RIM/Bare:
Q [1]:0.1000E-40.9619 * Q [4]: 0.141813 0.933439
Q [3]: 0.141832 0.933176 * Q [2]: 0.148364 0.951299
Non-periodic chartesian directions :none
Optical renormalization [au]: 28.34589
Polarizability dimension :length
Timing [Min/Max/Average]: 10s/10s/10s
[05] Coloumb potential CutOff :box
==================================
Cut directions :Z
Box sides [au]: 20.00000
Symmetry test passed :yes
[WR./01_HFgap_corr_rim_00//ndb.cutoff]----------------------
Brillouin Zone Q/K grids (IBZ/BZ): 4 4 4 4
CutOff Geometry :box z
Coulomb cutoff potential :box z 20.000
Box sides length [au]: 0.00000 0.00000 20.00000
Sphere/Cylinder radius [au]: 0.000000
Cylinder length [au]: 0.000000
RL components : 162505
RL components used in the sum : 1234451
RIM corrections included :yes
RIM RL components : 53
RIM random points : 5000000
- S/N 006428 -------------------------- v.04.05.02 r.09122 -
Timing [Min/Max/Average]: 39s/39s/39s
[06] Bare local and non-local Exchange-Correlation
==================================================
[VXC] Plane waves : 154201
[EXS] Plane waves : 154201
QP @ K 1 - 4 : b 127 - 130
[WF-HF/Rho] Performing Wave-Functions I/O from ./SAVE
[FFT-HF/Rho] Mesh size: 72 69 77
[WF-HF/Rho loader] Normalization (few states) min/max :0.703E-11 1.00
PP Number of Atomic Species 2
NLCC RL compoments 1234451
- S/N 006428 -------------------------- v.04.05.02 r.09122 -
[xc] Functional Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
[xc] LIBXC used to calculate xc functional
[xc] E_xc : -123.2609 [Ha]
E_xc : -246.5219 [Ry]
XC HF and DFT [eV] @ K [1] (iku): 0.00 0.00 0.00
<127(up)|HF|127(up)> = -20.07830 0.000000 <127(up)|DFT|127(up)> = -17.16145 0.336E-11
<127(dn)|HF|127(dn)> = -20.07795 0.000000 <127(dn)|DFT|127(dn)> = -17.16142 -.138E-09
<128(up)|HF|128(up)> = -20.07862 0.000000 <128(up)|DFT|128(up)> = -17.16383 -.129E-09
<128(dn)|HF|128(dn)> = -20.07826 0.000000 <128(dn)|DFT|128(dn)> = -17.16376 0.996E-11
<129(up)|HF|129(up)> = -10.43428 0.000000 <129(up)|DFT|129(up)> = -15.14392 -.155E-09
<129(dn)|HF|129(dn)> = -10.43444 0.000000 <129(dn)|DFT|129(dn)> = -15.14401 -.521E-10
<130(up)|HF|130(up)> = -10.43493 0.000000 <130(up)|DFT|130(up)> = -15.14388 0.489E-10
<130(dn)|HF|130(dn)> = -10.43509 0.000000 <130(dn)|DFT|130(dn)> = -15.14400 -.125E-09
XC HF and DFT [eV] @ K [2] (iku):0.1049E-3 -.5001 0.000
<127(up)|HF|127(up)> = -20.93129 0.000000 <127(up)|DFT|127(up)> = -17.25637 -.2733E-8
<127(dn)|HF|127(dn)> = -20.93071 0.000000 <127(dn)|DFT|127(dn)> = -17.25627 0.213E-09
<128(up)|HF|128(up)> = -19.95028 0.000000 <128(up)|DFT|128(up)> = -17.25216 0.1500E-8
<128(dn)|HF|128(dn)> = -19.94993 0.000000 <128(dn)|DFT|128(dn)> = -17.25209 0.342E-09
<129(up)|HF|129(up)> = -10.50090 0.000000 <129(up)|DFT|129(up)> = -15.06534 -.4278E-8
<129(dn)|HF|129(dn)> = -10.50106 0.000000 <129(dn)|DFT|129(dn)> = -15.06549 0.5128E-8
<130(up)|HF|130(up)> = -10.41477 0.000000 <130(up)|DFT|130(up)> = -15.17390 0.3391E-8
<130(dn)|HF|130(dn)> = -10.41489 0.000000 <130(dn)|DFT|130(dn)> = -15.17402 0.649E-09
XC HF and DFT [eV] @ K [3] (iku):-0.500052 0.250019 0.000000
<127(up)|HF|127(up)> = -20.39014 0.000000 <127(up)|DFT|127(up)> = -17.28073 -.2619E-8
<127(dn)|HF|127(dn)> = -20.38975 0.000000 <127(dn)|DFT|127(dn)> = -17.28065 -.4229E-8
<128(up)|HF|128(up)> = -20.38805 0.000000 <128(up)|DFT|128(up)> = -17.28076 -.7506E-8
<128(dn)|HF|128(dn)> = -20.38767 0.000000 <128(dn)|DFT|128(dn)> = -17.28067 -.7587E-8
<129(up)|HF|129(up)> = -10.45262 0.000000 <129(up)|DFT|129(up)> = -15.10591 -.4857E-8
<129(dn)|HF|129(dn)> = -10.45277 0.000000 <129(dn)|DFT|129(dn)> = -15.10602 0.2908E-8
<130(up)|HF|130(up)> = -10.45254 0.000000 <130(up)|DFT|130(up)> = -15.10594 -.3236E-8
<130(dn)|HF|130(dn)> = -10.45269 0.000000 <130(dn)|DFT|130(dn)> = -15.10607 -.365E-09
XC HF and DFT [eV] @ K [4] (iku):-0.499948 -0.250033 0.000000
<127(up)|HF|127(up)> = -20.39100 0.000000 <127(up)|DFT|127(up)> = -17.28076 0.1068E-8
<127(dn)|HF|127(dn)> = -20.39061 0.000000 <127(dn)|DFT|127(dn)> = -17.28067 -.1830E-8
<128(up)|HF|128(up)> = -20.39163 0.000000 <128(up)|DFT|128(up)> = -17.28152 0.8121E-8
<128(dn)|HF|128(dn)> = -20.39125 0.000000 <128(dn)|DFT|128(dn)> = -17.28139 0.3072E-8
<129(up)|HF|129(up)> = -10.45290 0.000000 <129(up)|DFT|129(up)> = -15.10597 -.314E-09
<129(dn)|HF|129(dn)> = -10.45305 0.000000 <129(dn)|DFT|129(dn)> = -15.10610 -.3278E-8
<130(up)|HF|130(up)> = -10.45315 0.000000 <130(up)|DFT|130(up)> = -15.10643 0.4359E-8
<130(dn)|HF|130(dn)> = -10.45329 0.000000 <130(dn)|DFT|130(dn)> = -15.10654 0.4811E-8
[WR./01_HFgap_corr_rim_00//ndb.HF_and_locXC]----------------
Brillouin Zone Q/K grids (IBZ/BZ): 4 4 4 4
RL vectors (WF): 162505
Coulomb cutoff potential :box z 20.000
Fragmentation :no
Electronic Temperature [K]: 300.0765
Bosonic Temperature [K]: 300.0765
Green`s function wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Total number of QP states : 32
Exchange RL vectors : 154201
Exchange summation bands : 128
RIM RL components : 53
RIM random points : 5000000
- S/N 006428 -------------------------- v.04.05.02 r.09122 -
[06.01] HF occupations report
=============================
[HF]Fermi Level [ev]: -2.791624
[HF]VBM / CBm [ev]: -3.655720 5.448895
[HF]VBM / CBm [ev]: -3.655624 5.448602
[HF]Electronic Temp. [ev K]: 0.2586E-1 300.1
[HF]Bosonic Temp. [ev K]: 0.2586E-1 300.1
[HF]Finite Temperature mode: yes
[HF]El. density [cm-3]: 0.111E+24
[HF]States summary : Full Metallic Empty
[HF] [spin up] 0001-0128 0129-0154
[HF] [dn] 0001-0128 0129-0154
[HF]Indirect Gaps [ev]: 9.104226 9.627678
[HF] [spin up]: 9.104614 9.628031
[HF] [spin dn]: 9.104226 9.627678
[HF]Direct Gaps [ev]: 9.104226 9.900252
[HF] [spin up]: 9.104614 9.900603
[HF] [spin dn]: 9.104226 9.900252
Timing [Min/Max/Average]: 18s/24s/21s
[07] Dyson equation: Newton solver
==================================
Any help is greatly appreciated. Thanks in advance,