mirror of https://gitlab.com/QEF/q-e.git
397 lines
24 KiB
Plaintext
397 lines
24 KiB
Plaintext
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Program BSE v.6.6 starts on 21Nov2020 at 0:33:53
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading xml data from directory:
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/home/h05959je/Applications/Quantum_Espresso/latest/q-e/tempdir/SiH4.save/
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file H.pbe-vbc.UPF: wavefunction(s) 0S renormalized
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 1271 1271 317 68355 68355 8565
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Max 1276 1276 322 68358 68358 8568
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Sum 5097 5097 1281 273425 273425 34265
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Reading collected, re-writing distributed wavefunctions
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nkstot= 1
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after first init
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after g stuff
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after wfc waves
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after davcio
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bravais-lattice index = 1
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lattice parameter (alat) = 20.0000 a.u.
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unit-cell volume = 8000.0000 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 20.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for H read from file:
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/home/h05959je/Applications/Quantum_Espresso/latest/q-e/pseudo/H.pbe-vbc.UPF
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MD5 check sum: 65927ac6c32861be1224e6d13a099887
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Pseudo is Norm-conserving, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 325 points, 0 beta functions with:
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PseudoPot. # 2 for Si read from file:
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/home/h05959je/Applications/Quantum_Espresso/latest/q-e/pseudo/Si.pbe-rrkj.UPF
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MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 883 points, 3 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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atomic species valence mass pseudopotential
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H 1.00 1.00000 H ( 1.00)
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Si 4.00 28.00000 Si( 1.00)
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24 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 H tau( 2) = ( 0.0813801 0.0813801 0.0813801 )
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3 H tau( 3) = ( -0.0813801 -0.0813801 0.0813801 )
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4 H tau( 4) = ( -0.0813801 0.0813801 -0.0813801 )
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5 H tau( 5) = ( 0.0813801 -0.0813801 -0.0813801 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 136713 G-vectors FFT dimensions: ( 81, 81, 81)
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Dimension of the polarizability basis: 50
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Scissor operator (eV)= 0.0000000000000000
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Using truncated Coulomb interaction
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Truncation Radius (a.u.)= 10.000000000000000
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-13.1411 -8.2235 -8.2235 -8.2235 -0.4686 0.2367 0.2367 0.2367
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highest occupied, lowest unoccupied level (ev): -8.2235 -0.4686
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45 45 45
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45 45 45
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Planes per process (custom) : nr3t = 45 nr3p = 12 ncplane = 2025
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Proc/ planes cols G
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1 12 317 8565
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2 11 320 8568
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3 11 322 8566
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4 11 322 8566
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tot 45 1281 34265
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Routine find_eig
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Conjugate gradient started.
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Looking for eigenvalue number: 1
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eps= 1.0000000000000000E-004
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eps_eig= 1.0000000000000001E-005
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CG: eig# 1 it= 1 Eig (eV)= 296.21049935926965
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CG: eig# 1 it= 2 Eig (eV)= 283.80393577626296
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WARNING:I restart the cg
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CG: eig# 1 it= 3 Eig (eV)= 173.47649844945249
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CG: eig# 1 it= 4 Eig (eV)= 87.534015498547973
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CG: eig# 1 it= 5 Eig (eV)= 55.837028542073817
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CG: eig# 1 it= 6 Eig (eV)= 42.090972891182908
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CG: eig# 1 it= 7 Eig (eV)= 32.880485017419247
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CG: eig# 1 it= 8 Eig (eV)= 25.206223788999324
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CG: eig# 1 it= 9 Eig (eV)= 21.120007501781529
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CG: eig# 1 it= 10 Eig (eV)= 17.557850318399097
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CG: eig# 1 it= 11 Eig (eV)= 15.369349663758982
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CG: eig# 1 it= 12 Eig (eV)= 14.042260031234164
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CG: eig# 1 it= 13 Eig (eV)= 12.587879729619756
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CG: eig# 1 it= 14 Eig (eV)= 11.768672526791867
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CG: eig# 1 it= 15 Eig (eV)= 10.816218906564874
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CG: eig# 1 it= 16 Eig (eV)= 10.386816990245299
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CG: eig# 1 it= 17 Eig (eV)= 9.8922575986665624
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CG: eig# 1 it= 18 Eig (eV)= 9.5959219655090333
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CG: eig# 1 it= 19 Eig (eV)= 9.2451484523731722
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CG: eig# 1 it= 20 Eig (eV)= 8.9976844935421099
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CG: eig# 1 it= 21 Eig (eV)= 8.7874567978841611
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CG: eig# 1 it= 22 Eig (eV)= 8.6377399058680240
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CG: eig# 1 it= 23 Eig (eV)= 8.4939325521944546
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CG: eig# 1 it= 24 Eig (eV)= 8.3807740166869635
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CG: eig# 1 it= 25 Eig (eV)= 8.2682879127789892
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CG: eig# 1 it= 26 Eig (eV)= 8.1950667904727990
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CG: eig# 1 it= 27 Eig (eV)= 8.1294827665994340
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CG: eig# 1 it= 28 Eig (eV)= 8.0792904352937018
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CG: eig# 1 it= 29 Eig (eV)= 8.0299619833041032
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CG: eig# 1 it= 30 Eig (eV)= 7.9866082670155603
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CG: eig# 1 it= 31 Eig (eV)= 7.9539515635049396
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CG: eig# 1 it= 32 Eig (eV)= 7.9236889693666797
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CG: eig# 1 it= 33 Eig (eV)= 7.8995092526576292
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CG: eig# 1 it= 34 Eig (eV)= 7.8724127756082485
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CG: eig# 1 it= 35 Eig (eV)= 7.8505276790970386
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CG: eig# 1 it= 36 Eig (eV)= 7.8274166812241566
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CG: eig# 1 it= 37 Eig (eV)= 7.8080473979352947
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CG: eig# 1 it= 38 Eig (eV)= 7.7875780315997254
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CG: eig# 1 it= 39 Eig (eV)= 7.7684023110669527
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CG: eig# 1 it= 40 Eig (eV)= 7.7484937839859791
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CG: eig# 1 it= 41 Eig (eV)= 7.7306398208155240
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CG: eig# 1 it= 42 Eig (eV)= 7.7134792984796183
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CG: eig# 1 it= 43 Eig (eV)= 7.6977086561310060
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CG: eig# 1 it= 44 Eig (eV)= 7.6811210045674256
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CG: eig# 1 it= 45 Eig (eV)= 7.6656333854068945
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CG: eig# 1 it= 46 Eig (eV)= 7.6504436977030261
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CG: eig# 1 it= 47 Eig (eV)= 7.6373997142617771
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CG: eig# 1 it= 48 Eig (eV)= 7.6247420213187400
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CG: eig# 1 it= 49 Eig (eV)= 7.6127311449768822
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CG: eig# 1 it= 50 Eig (eV)= 7.6011063833704400
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CG: eig# 1 it= 51 Eig (eV)= 7.5910985097485320
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CG: eig# 1 it= 52 Eig (eV)= 7.5828986916159886
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CG: eig# 1 it= 53 Eig (eV)= 7.5758527375412887
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CG: eig# 1 it= 54 Eig (eV)= 7.5700748068932544
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CG: eig# 1 it= 55 Eig (eV)= 7.5648614984924567
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CG: eig# 1 it= 56 Eig (eV)= 7.5607550731318494
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CG: eig# 1 it= 57 Eig (eV)= 7.5569226623318855
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CG: eig# 1 it= 58 Eig (eV)= 7.5536293048568828
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CG: eig# 1 it= 59 Eig (eV)= 7.5502629722053980
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CG: eig# 1 it= 60 Eig (eV)= 7.5472894938344410
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CG: eig# 1 it= 61 Eig (eV)= 7.5443990336863260
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CG: eig# 1 it= 62 Eig (eV)= 7.5418368254496677
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CG: eig# 1 it= 63 Eig (eV)= 7.5394373545101567
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CG: eig# 1 it= 64 Eig (eV)= 7.5371775899831839
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CG: eig# 1 it= 65 Eig (eV)= 7.5348914561509677
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CG: eig# 1 it= 66 Eig (eV)= 7.5324890420974695
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CG: eig# 1 it= 67 Eig (eV)= 7.5300620517835428
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CG: eig# 1 it= 68 Eig (eV)= 7.5275276535672146
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CG: eig# 1 it= 69 Eig (eV)= 7.5248618976905508
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CG: eig# 1 it= 70 Eig (eV)= 7.5218282711725184
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CG: eig# 1 it= 71 Eig (eV)= 7.5184909274005083
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CG: eig# 1 it= 72 Eig (eV)= 7.5150565965956782
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CG: eig# 1 it= 73 Eig (eV)= 7.5114039986654371
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CG: eig# 1 it= 74 Eig (eV)= 7.5073858076198157
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CG: eig# 1 it= 75 Eig (eV)= 7.5029494160676178
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CG: eig# 1 it= 76 Eig (eV)= 7.4986293060352383
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CG: eig# 1 it= 77 Eig (eV)= 7.4948975837011211
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CG: eig# 1 it= 78 Eig (eV)= 7.4916631720520437
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CG: eig# 1 it= 79 Eig (eV)= 7.4888163141824302
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CG: eig# 1 it= 80 Eig (eV)= 7.4861178387527758
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CG: eig# 1 it= 81 Eig (eV)= 7.4837321039923639
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CG: eig# 1 it= 82 Eig (eV)= 7.4815618114690245
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CG: eig# 1 it= 83 Eig (eV)= 7.4795246589896776
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CG: eig# 1 it= 84 Eig (eV)= 7.4774909304060975
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CG: eig# 1 it= 85 Eig (eV)= 7.4755506228108599
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CG: eig# 1 it= 86 Eig (eV)= 7.4737144674776381
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CG: eig# 1 it= 87 Eig (eV)= 7.4719889529884869
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CG: eig# 1 it= 88 Eig (eV)= 7.4704111142587406
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CG: eig# 1 it= 89 Eig (eV)= 7.4689081059053750
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CG: eig# 1 it= 90 Eig (eV)= 7.4675228237037725
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CG: eig# 1 it= 91 Eig (eV)= 7.4662084919409546
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CG: eig# 1 it= 92 Eig (eV)= 7.4650338939993057
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CG: eig# 1 it= 93 Eig (eV)= 7.4639820057242394
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CG: eig# 1 it= 94 Eig (eV)= 7.4630351631868779
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CG: eig# 1 it= 95 Eig (eV)= 7.4621619245012711
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CG: eig# 1 it= 96 Eig (eV)= 7.4613374059020821
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CG: eig# 1 it= 97 Eig (eV)= 7.4606313198918537
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CG: eig# 1 it= 98 Eig (eV)= 7.4600182310518370
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CG: eig# 1 it= 99 Eig (eV)= 7.4594997819568301
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CG: eig# 1 it= 100 Eig (eV)= 7.4590095172630626
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CG: eig# 1 it= 101 Eig (eV)= 7.4585917356416553
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CG: eig# 1 it= 102 Eig (eV)= 7.4582419474490154
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CG: eig# 1 it= 103 Eig (eV)= 7.4579846883518526
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CG: eig# 1 it= 104 Eig (eV)= 7.4577845084996337
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CG: eig# 1 it= 105 Eig (eV)= 7.4576237501179135
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CG: eig# 1 it= 106 Eig (eV)= 7.4574924840355354
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CG: eig# 1 it= 107 Eig (eV)= 7.4573901248674357
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CG: eig# 1 it= 108 Eig (eV)= 7.4573122686943440
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CG: eig# 1 it= 109 Eig (eV)= 7.4572464067884843
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CG: eig# 1 it= 110 Eig (eV)= 7.4571897044093749
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CG: eig# 1 it= 111 Eig (eV)= 7.4571395657073083
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CG: eig# 1 it= 112 Eig (eV)= 7.4570976480555329
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CG: eig# 1 it= 113 Eig (eV)= 7.4570612610299847
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CG: eig# 1 it= 114 Eig (eV)= 7.4570293672173724
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CG: eig# 1 it= 115 Eig (eV)= 7.4569993064488616
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CG: eig# 1 it= 116 Eig (eV)= 7.4569703673633336
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CG: eig# 1 it= 117 Eig (eV)= 7.4569409988986690
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CG: eig# 1 it= 118 Eig (eV)= 7.4569120376528648
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CG: eig# 1 it= 119 Eig (eV)= 7.4568829625720392
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CG: eig# 1 it= 120 Eig (eV)= 7.4568534138833238
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CG: eig# 1 it= 121 Eig (eV)= 7.4568207415622503
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CG: eig# 1 it= 122 Eig (eV)= 7.4567872083084321
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CG: eig# 1 it= 123 Eig (eV)= 7.4567527376021738
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CG: eig# 1 it= 124 Eig (eV)= 7.4567177829715856
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CG: eig# 1 it= 125 Eig (eV)= 7.4566806875174176
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CG: eig# 1 it= 126 Eig (eV)= 7.4566405341687334
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CG: eig# 1 it= 127 Eig (eV)= 7.4565974457588151
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CG: eig# 1 it= 128 Eig (eV)= 7.4565505146004094
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CG: eig# 1 it= 129 Eig (eV)= 7.4565006235256988
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CG: eig# 1 it= 130 Eig (eV)= 7.4564461779654740
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CG: eig# 1 it= 131 Eig (eV)= 7.4563893962989596
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CG: eig# 1 it= 132 Eig (eV)= 7.4563286819639485
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CG: eig# 1 it= 133 Eig (eV)= 7.4562724665988940
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CG: eig# 1 it= 134 Eig (eV)= 7.4562184379863989
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CG: eig# 1 it= 135 Eig (eV)= 7.4561688127318462
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CG: eig# 1 it= 136 Eig (eV)= 7.4561192562932890
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CG: eig# 1 it= 137 Eig (eV)= 7.4560717308537203
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CG: eig# 1 it= 138 Eig (eV)= 7.4560260645396399
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CG: eig# 1 it= 139 Eig (eV)= 7.4559833796493358
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CG: eig# 1 it= 140 Eig (eV)= 7.4559419243227989
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CG: eig# 1 it= 141 Eig (eV)= 7.4558990059280585
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CG: eig# 1 it= 142 Eig (eV)= 7.4558552718476525
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CG: eig# 1 it= 143 Eig (eV)= 7.4558155374202713
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CG: eig# 1 it= 144 Eig (eV)= 7.4557800976342632
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CG: eig# 1 it= 145 Eig (eV)= 7.4557474533341193
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CG: eig# 1 it= 146 Eig (eV)= 7.4557168667083760
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CG: eig# 1 it= 147 Eig (eV)= 7.4556869473683864
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CG: eig# 1 it= 148 Eig (eV)= 7.4556578107848175
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CG: eig# 1 it= 149 Eig (eV)= 7.4556284960647687
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CG: eig# 1 it= 150 Eig (eV)= 7.4556005477853979
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CG: eig# 1 it= 151 Eig (eV)= 7.4555725429572144
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CG: eig# 1 it= 152 Eig (eV)= 7.4555453575860211
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CG: eig# 1 it= 153 Eig (eV)= 7.4555188483841075
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CG: eig# 1 it= 154 Eig (eV)= 7.4554934785572113
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CG: eig# 1 it= 155 Eig (eV)= 7.4554681001372032
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CG: eig# 1 it= 156 Eig (eV)= 7.4554413766015406
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CG: eig# 1 it= 157 Eig (eV)= 7.4554124470666734
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CG: eig# 1 it= 158 Eig (eV)= 7.4553831132352251
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CG: eig# 1 it= 159 Eig (eV)= 7.4553534178940373
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CG: eig# 1 it= 160 Eig (eV)= 7.4553258163188518
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CG: eig# 1 it= 161 Eig (eV)= 7.4552990461322173
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CG: eig# 1 it= 162 Eig (eV)= 7.4552727336564866
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CG: eig# 1 it= 163 Eig (eV)= 7.4552456103969522
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CG: eig# 1 it= 164 Eig (eV)= 7.4552192407767794
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CG: eig# 1 it= 165 Eig (eV)= 7.4551936944170922
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CG: eig# 1 it= 166 Eig (eV)= 7.4551675913359272
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CG: eig# 1 it= 167 Eig (eV)= 7.4551403000009246
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CG: eig# 1 it= 168 Eig (eV)= 7.4551118170445028
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CG: eig# 1 it= 169 Eig (eV)= 7.4550820045703361
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CG: eig# 1 it= 170 Eig (eV)= 7.4550487889743930
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CG: eig# 1 it= 171 Eig (eV)= 7.4550117339915341
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CG: eig# 1 it= 172 Eig (eV)= 7.4549709620035713
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CG: eig# 1 it= 173 Eig (eV)= 7.4549285077986251
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CG: eig# 1 it= 174 Eig (eV)= 7.4548823643671760
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CG: eig# 1 it= 175 Eig (eV)= 7.4548362753937196
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CG: eig# 1 it= 176 Eig (eV)= 7.4547888362105201
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CG: eig# 1 it= 177 Eig (eV)= 7.4547382385603784
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CG: eig# 1 it= 178 Eig (eV)= 7.4546810230171889
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CG: eig# 1 it= 179 Eig (eV)= 7.4546178294909495
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CG: eig# 1 it= 180 Eig (eV)= 7.4545475742871563
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CG: eig# 1 it= 181 Eig (eV)= 7.4544578939055590
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CG: eig# 1 it= 182 Eig (eV)= 7.4543431261389594
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CG: eig# 1 it= 183 Eig (eV)= 7.4542069241138496
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CG: eig# 1 it= 184 Eig (eV)= 7.4540547439935168
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CG: eig# 1 it= 185 Eig (eV)= 7.4538724671336638
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CG: eig# 1 it= 186 Eig (eV)= 7.4536434229555493
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CG: eig# 1 it= 187 Eig (eV)= 7.4533606507299188
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CG: eig# 1 it= 188 Eig (eV)= 7.4529992458480319
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CG: eig# 1 it= 189 Eig (eV)= 7.4525552229277787
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CG: eig# 1 it= 190 Eig (eV)= 7.4520119678995966
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CG: eig# 1 it= 191 Eig (eV)= 7.4513700403470953
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CG: eig# 1 it= 192 Eig (eV)= 7.4506619982040370
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CG: eig# 1 it= 193 Eig (eV)= 7.4498982572360939
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CG: eig# 1 it= 194 Eig (eV)= 7.4491027220854438
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CG: eig# 1 it= 195 Eig (eV)= 7.4483306280771524
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CG: eig# 1 it= 196 Eig (eV)= 7.4476118175208077
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CG: eig# 1 it= 197 Eig (eV)= 7.4469413252071099
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CG: eig# 1 it= 198 Eig (eV)= 7.4464001349543958
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CG: eig# 1 it= 199 Eig (eV)= 7.4459284021543182
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CG: eig# 1 it= 200 Eig (eV)= 7.4455784791951718
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CG: eig# 1 it= 201 Eig (eV)= 7.4451873323093922
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CG: eig# 1 it= 202 Eig (eV)= 7.4450618172986545
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|
WARNING:I restart the cg
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CG: eig# 1 it= 203 Eig (eV)= 7.4449142191766997
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CG: eig# 1 it= 204 Eig (eV)= 7.4447729220827714
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CG: eig# 1 it= 205 Eig (eV)= 7.4443086979811195
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CG: eig# 1 it= 206 Eig (eV)= 7.4435024527712041
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CG: eig# 1 it= 207 Eig (eV)= 7.4432491538714212
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CG: eig# 1 it= 208 Eig (eV)= 7.4429726274781105
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CG: eig# 1 it= 209 Eig (eV)= 7.4426704232657066
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CG: eig# 1 it= 210 Eig (eV)= 7.4424207348336511
|
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CG: eig# 1 it= 211 Eig (eV)= 7.4422513829860968
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CG: eig# 1 it= 212 Eig (eV)= 7.4420961850591736
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CG: eig# 1 it= 213 Eig (eV)= 7.4419722135300521
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CG: eig# 1 it= 214 Eig (eV)= 7.4418772950913352
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CG: eig# 1 it= 215 Eig (eV)= 7.4418049283422363
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CG: eig# 1 it= 216 Eig (eV)= 7.4417389386902943
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CG: eig# 1 it= 217 Eig (eV)= 7.4416784738156894
|
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CG: eig# 1 it= 218 Eig (eV)= 7.4416328542226156
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CG: eig# 1 it= 219 Eig (eV)= 7.4415891003864365
|
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CG: eig# 1 it= 220 Eig (eV)= 7.4415485633107465
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|
CG: eig# 1 it= 221 Eig (eV)= 7.4415097321497647
|
|
CG: eig# 1 it= 222 Eig (eV)= 7.4414744601275586
|
|
CG: eig# 1 it= 223 Eig (eV)= 7.4414448784464486
|
|
CG: eig# 1 it= 224 Eig (eV)= 7.4414176242190164
|
|
CG: eig# 1 it= 225 Eig (eV)= 7.4413925166960810
|
|
CG: eig# 1 it= 226 Eig (eV)= 7.4413666550741517
|
|
CG: eig# 1 it= 227 Eig (eV)= 7.4413438504635163
|
|
CG: eig# 1 it= 228 Eig (eV)= 7.4413254720983604
|
|
CG: eig# 1 it= 229 Eig (eV)= 7.4413080928863522
|
|
CG: eig# 1 it= 230 Eig (eV)= 7.4412927084445633
|
|
CG: eig# 1 it= 231 Eig (eV)= 7.4412778753911857
|
|
Conjugate gradient ended.
|
|
BSE COMPLETED
|
|
bse_main : 52.53s CPU 53.92s WALL ( 1 calls)
|
|
fft : 0.08s CPU 0.08s WALL ( 8 calls)
|
|
fftw : 18.74s CPU 18.94s WALL ( 4632 calls)
|
|
cft3t : 7.86s CPU 8.09s WALL ( 12752 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 21 calls)
|
|
make_v_state : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
make_c_state : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
v_wfng_to_wf : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
c_times_exc : 0.26s CPU 0.27s WALL ( 2316 calls)
|
|
pc_operator_ : 2.02s CPU 2.11s WALL ( 5560 calls)
|
|
sproduct_exc : 0.23s CPU 0.24s WALL ( 2775 calls)
|
|
normalize_ex : 0.03s CPU 0.03s WALL ( 696 calls)
|
|
pout_operato : 0.00s CPU 0.00s WALL ( 928 calls)
|
|
fft_a_exc : 8.33s CPU 8.75s WALL ( 2316 calls)
|
|
fftback_a_ex : 5.05s CPU 5.20s WALL ( 2316 calls)
|
|
urot_a : 1.54s CPU 1.63s WALL ( 4632 calls)
|
|
conjgrad : 52.17s CPU 53.52s WALL ( 1 calls)
|
|
linmin : 52.01s CPU 53.35s WALL ( 231 calls)
|
|
diago_exc : 26.90s CPU 27.25s WALL ( 1158 calls)
|
|
exchange_exc : 12.17s CPU 12.64s WALL ( 1158 calls)
|
|
exc_h_a : 51.28s CPU 52.60s WALL ( 1158 calls)
|
|
find_eig : 52.17s CPU 53.52s WALL ( 1 calls)
|
|
read_export : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
rotate_wanni : 1.29s CPU 1.36s WALL ( 4632 calls)
|
|
read_wannier : 0.23s CPU 0.25s WALL ( 4632 calls)
|