Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:11: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 97 59 17 2760 1312 207 Max 98 60 18 2762 1328 209 Sum 3501 2137 631 99393 47485 7483 bravais-lattice index = 14 lattice parameter (alat) = 10.7183 a.u. unit-cell volume = 775.6721 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.718275 celldm(2)= 1.000000 celldm(3)= 0.643642 celldm(4)= 0.097690 celldm(5)= 0.097690 celldm(6)= -0.142469 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.142469 0.989799 0.000000 ) a(3) = ( 0.062877 0.072576 0.636438 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.143937 -0.115209 ) b(2) = ( 0.000000 1.010306 -0.115209 ) b(3) = ( 0.000000 0.000000 1.571244 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Mg 10.00 24.30500 Mg( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 101 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1964055), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.3928110), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.5892165), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.7856221), wk = 0.0050000 k( 6) = ( 0.0000000 0.2020612 -0.0230419), wk = 0.0100000 k( 7) = ( 0.0000000 0.2020612 0.1733636), wk = 0.0100000 k( 8) = ( 0.0000000 0.2020612 0.3697691), wk = 0.0100000 k( 9) = ( 0.0000000 0.2020612 0.5661747), wk = 0.0100000 k( 10) = ( 0.0000000 0.2020612 -0.8086639), wk = 0.0100000 k( 11) = ( 0.0000000 0.2020612 -0.6122584), wk = 0.0100000 k( 12) = ( 0.0000000 0.2020612 -0.4158529), wk = 0.0100000 k( 13) = ( 0.0000000 0.2020612 -0.2194474), wk = 0.0100000 k( 14) = ( 0.0000000 0.4041223 -0.0460838), wk = 0.0100000 k( 15) = ( 0.0000000 0.4041223 0.1503217), wk = 0.0100000 k( 16) = ( 0.0000000 0.4041223 0.3467273), wk = 0.0100000 k( 17) = ( 0.0000000 0.4041223 0.5431328), wk = 0.0100000 k( 18) = ( 0.0000000 0.4041223 -0.8317058), wk = 0.0100000 k( 19) = ( 0.0000000 0.4041223 -0.6353003), wk = 0.0100000 k( 20) = ( 0.0000000 0.4041223 -0.4388948), wk = 0.0100000 k( 21) = ( 0.0000000 0.4041223 -0.2424893), wk = 0.0100000 k( 22) = ( 0.2000000 0.0287874 -0.0230419), wk = 0.0100000 k( 23) = ( 0.2000000 0.0287874 0.1733636), wk = 0.0100000 k( 24) = ( 0.2000000 0.0287874 0.3697691), wk = 0.0100000 k( 25) = ( 0.2000000 0.0287874 0.5661747), wk = 0.0100000 k( 26) = ( 0.2000000 0.0287874 -0.8086639), wk = 0.0100000 k( 27) = ( 0.2000000 0.0287874 -0.6122584), wk = 0.0100000 k( 28) = ( 0.2000000 0.0287874 -0.4158529), wk = 0.0100000 k( 29) = ( 0.2000000 0.0287874 -0.2194474), wk = 0.0100000 k( 30) = ( 0.2000000 0.2308486 -0.0460838), wk = 0.0100000 k( 31) = ( 0.2000000 0.2308486 0.1503217), wk = 0.0100000 k( 32) = ( 0.2000000 0.2308486 0.3467273), wk = 0.0100000 k( 33) = ( 0.2000000 0.2308486 0.5431328), wk = 0.0100000 k( 34) = ( 0.2000000 0.2308486 -0.8317058), wk = 0.0100000 k( 35) = ( 0.2000000 0.2308486 -0.6353003), wk = 0.0100000 k( 36) = ( 0.2000000 0.2308486 -0.4388948), wk = 0.0100000 k( 37) = ( 0.2000000 0.2308486 -0.2424893), wk = 0.0100000 k( 38) = ( 0.2000000 0.4329097 -0.0691257), wk = 0.0100000 k( 39) = ( 0.2000000 0.4329097 0.1272798), wk = 0.0100000 k( 40) = ( 0.2000000 0.4329097 0.3236854), wk = 0.0100000 k( 41) = ( 0.2000000 0.4329097 0.5200909), wk = 0.0100000 k( 42) = ( 0.2000000 0.4329097 -0.8547477), wk = 0.0100000 k( 43) = ( 0.2000000 0.4329097 -0.6583422), wk = 0.0100000 k( 44) = ( 0.2000000 0.4329097 -0.4619367), wk = 0.0100000 k( 45) = ( 0.2000000 0.4329097 -0.2655312), wk = 0.0100000 k( 46) = ( 0.2000000 -0.3753349 0.0230419), wk = 0.0100000 k( 47) = ( 0.2000000 -0.3753349 0.2194474), wk = 0.0100000 k( 48) = ( 0.2000000 -0.3753349 0.4158529), wk = 0.0100000 k( 49) = ( 0.2000000 -0.3753349 0.6122584), wk = 0.0100000 k( 50) = ( 0.2000000 -0.3753349 -0.7625802), wk = 0.0100000 k( 51) = ( 0.2000000 -0.3753349 -0.5661747), wk = 0.0100000 k( 52) = ( 0.2000000 -0.3753349 -0.3697691), wk = 0.0100000 k( 53) = ( 0.2000000 -0.3753349 -0.1733636), wk = 0.0100000 k( 54) = ( 0.2000000 -0.1732738 0.0000000), wk = 0.0100000 k( 55) = ( 0.2000000 -0.1732738 0.1964055), wk = 0.0100000 k( 56) = ( 0.2000000 -0.1732738 0.3928110), wk = 0.0100000 k( 57) = ( 0.2000000 -0.1732738 0.5892165), wk = 0.0100000 k( 58) = ( 0.2000000 -0.1732738 -0.7856221), wk = 0.0100000 k( 59) = ( 0.2000000 -0.1732738 -0.5892165), wk = 0.0100000 k( 60) = ( 0.2000000 -0.1732738 -0.3928110), wk = 0.0100000 k( 61) = ( 0.2000000 -0.1732738 -0.1964055), wk = 0.0100000 k( 62) = ( 0.4000000 0.0575748 -0.0460838), wk = 0.0100000 k( 63) = ( 0.4000000 0.0575748 0.1503217), wk = 0.0100000 k( 64) = ( 0.4000000 0.0575748 0.3467273), wk = 0.0100000 k( 65) = ( 0.4000000 0.0575748 0.5431328), wk = 0.0100000 k( 66) = ( 0.4000000 0.0575748 -0.8317058), wk = 0.0100000 k( 67) = ( 0.4000000 0.0575748 -0.6353003), wk = 0.0100000 k( 68) = ( 0.4000000 0.0575748 -0.4388948), wk = 0.0100000 k( 69) = ( 0.4000000 0.0575748 -0.2424893), wk = 0.0100000 k( 70) = ( 0.4000000 0.2596360 -0.0691257), wk = 0.0100000 k( 71) = ( 0.4000000 0.2596360 0.1272798), wk = 0.0100000 k( 72) = ( 0.4000000 0.2596360 0.3236854), wk = 0.0100000 k( 73) = ( 0.4000000 0.2596360 0.5200909), wk = 0.0100000 k( 74) = ( 0.4000000 0.2596360 -0.8547477), wk = 0.0100000 k( 75) = ( 0.4000000 0.2596360 -0.6583422), wk = 0.0100000 k( 76) = ( 0.4000000 0.2596360 -0.4619367), wk = 0.0100000 k( 77) = ( 0.4000000 0.2596360 -0.2655312), wk = 0.0100000 k( 78) = ( 0.4000000 0.4616971 -0.0921676), wk = 0.0100000 k( 79) = ( 0.4000000 0.4616971 0.1042380), wk = 0.0100000 k( 80) = ( 0.4000000 0.4616971 0.3006435), wk = 0.0100000 k( 81) = ( 0.4000000 0.4616971 0.4970490), wk = 0.0100000 k( 82) = ( 0.4000000 0.4616971 -0.8777896), wk = 0.0100000 k( 83) = ( 0.4000000 0.4616971 -0.6813841), wk = 0.0100000 k( 84) = ( 0.4000000 0.4616971 -0.4849786), wk = 0.0100000 k( 85) = ( 0.4000000 0.4616971 -0.2885731), wk = 0.0100000 k( 86) = ( 0.4000000 -0.3465475 0.0000000), wk = 0.0100000 k( 87) = ( 0.4000000 -0.3465475 0.1964055), wk = 0.0100000 k( 88) = ( 0.4000000 -0.3465475 0.3928110), wk = 0.0100000 k( 89) = ( 0.4000000 -0.3465475 0.5892165), wk = 0.0100000 k( 90) = ( 0.4000000 -0.3465475 -0.7856221), wk = 0.0100000 k( 91) = ( 0.4000000 -0.3465475 -0.5892165), wk = 0.0100000 k( 92) = ( 0.4000000 -0.3465475 -0.3928110), wk = 0.0100000 k( 93) = ( 0.4000000 -0.3465475 -0.1964055), wk = 0.0100000 k( 94) = ( 0.4000000 -0.1444864 -0.0230419), wk = 0.0100000 k( 95) = ( 0.4000000 -0.1444864 0.1733636), wk = 0.0100000 k( 96) = ( 0.4000000 -0.1444864 0.3697691), wk = 0.0100000 k( 97) = ( 0.4000000 -0.1444864 0.5661747), wk = 0.0100000 k( 98) = ( 0.4000000 -0.1444864 -0.8086639), wk = 0.0100000 k( 99) = ( 0.4000000 -0.1444864 -0.6122584), wk = 0.0100000 k( 100) = ( 0.4000000 -0.1444864 -0.4158529), wk = 0.0100000 k( 101) = ( 0.4000000 -0.1444864 -0.2194474), wk = 0.0100000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0100000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0100000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0100000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0100000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0100000 k( 11) = ( 0.0000000 0.2000000 -0.3750000), wk = 0.0100000 k( 12) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0100000 k( 13) = ( 0.0000000 0.2000000 -0.1250000), wk = 0.0100000 k( 14) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0100000 k( 15) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0100000 k( 16) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0100000 k( 17) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0100000 k( 18) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0100000 k( 19) = ( 0.0000000 0.4000000 -0.3750000), wk = 0.0100000 k( 20) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0100000 k( 21) = ( 0.0000000 0.4000000 -0.1250000), wk = 0.0100000 k( 22) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0100000 k( 23) = ( 0.2000000 0.0000000 0.1250000), wk = 0.0100000 k( 24) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0100000 k( 25) = ( 0.2000000 0.0000000 0.3750000), wk = 0.0100000 k( 26) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0100000 k( 27) = ( 0.2000000 0.0000000 -0.3750000), wk = 0.0100000 k( 28) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0100000 k( 29) = ( 0.2000000 0.0000000 -0.1250000), wk = 0.0100000 k( 30) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0100000 k( 31) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0100000 k( 32) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0100000 k( 33) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0100000 k( 34) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0100000 k( 35) = ( 0.2000000 0.2000000 -0.3750000), wk = 0.0100000 k( 36) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0100000 k( 37) = ( 0.2000000 0.2000000 -0.1250000), wk = 0.0100000 k( 38) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0100000 k( 39) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0100000 k( 40) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0100000 k( 41) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0100000 k( 42) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0100000 k( 43) = ( 0.2000000 0.4000000 -0.3750000), wk = 0.0100000 k( 44) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0100000 k( 45) = ( 0.2000000 0.4000000 -0.1250000), wk = 0.0100000 k( 46) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0100000 k( 47) = ( 0.2000000 -0.4000000 0.1250000), wk = 0.0100000 k( 48) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0100000 k( 49) = ( 0.2000000 -0.4000000 0.3750000), wk = 0.0100000 k( 50) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0100000 k( 51) = ( 0.2000000 -0.4000000 -0.3750000), wk = 0.0100000 k( 52) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0100000 k( 53) = ( 0.2000000 -0.4000000 -0.1250000), wk = 0.0100000 k( 54) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0100000 k( 55) = ( 0.2000000 -0.2000000 0.1250000), wk = 0.0100000 k( 56) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0100000 k( 57) = ( 0.2000000 -0.2000000 0.3750000), wk = 0.0100000 k( 58) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0100000 k( 59) = ( 0.2000000 -0.2000000 -0.3750000), wk = 0.0100000 k( 60) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0100000 k( 61) = ( 0.2000000 -0.2000000 -0.1250000), wk = 0.0100000 k( 62) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0100000 k( 63) = ( 0.4000000 0.0000000 0.1250000), wk = 0.0100000 k( 64) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0100000 k( 65) = ( 0.4000000 0.0000000 0.3750000), wk = 0.0100000 k( 66) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0100000 k( 67) = ( 0.4000000 0.0000000 -0.3750000), wk = 0.0100000 k( 68) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0100000 k( 69) = ( 0.4000000 0.0000000 -0.1250000), wk = 0.0100000 k( 70) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0100000 k( 71) = ( 0.4000000 0.2000000 0.1250000), wk = 0.0100000 k( 72) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0100000 k( 73) = ( 0.4000000 0.2000000 0.3750000), wk = 0.0100000 k( 74) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0100000 k( 75) = ( 0.4000000 0.2000000 -0.3750000), wk = 0.0100000 k( 76) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0100000 k( 77) = ( 0.4000000 0.2000000 -0.1250000), wk = 0.0100000 k( 78) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0100000 k( 79) = ( 0.4000000 0.4000000 0.1250000), wk = 0.0100000 k( 80) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0100000 k( 81) = ( 0.4000000 0.4000000 0.3750000), wk = 0.0100000 k( 82) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0100000 k( 83) = ( 0.4000000 0.4000000 -0.3750000), wk = 0.0100000 k( 84) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0100000 k( 85) = ( 0.4000000 0.4000000 -0.1250000), wk = 0.0100000 k( 86) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0100000 k( 87) = ( 0.4000000 -0.4000000 0.1250000), wk = 0.0100000 k( 88) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0100000 k( 89) = ( 0.4000000 -0.4000000 0.3750000), wk = 0.0100000 k( 90) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0100000 k( 91) = ( 0.4000000 -0.4000000 -0.3750000), wk = 0.0100000 k( 92) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0100000 k( 93) = ( 0.4000000 -0.4000000 -0.1250000), wk = 0.0100000 k( 94) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0100000 k( 95) = ( 0.4000000 -0.2000000 0.1250000), wk = 0.0100000 k( 96) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0100000 k( 97) = ( 0.4000000 -0.2000000 0.3750000), wk = 0.0100000 k( 98) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0100000 k( 99) = ( 0.4000000 -0.2000000 -0.3750000), wk = 0.0100000 k( 100) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0100000 k( 101) = ( 0.4000000 -0.2000000 -0.1250000), wk = 0.0100000 Dense grid: 99393 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 47485 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 350, 42) NL pseudopotentials 0.21 Mb ( 175, 78) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2761) G-vector shells 0.02 Mb ( 2662) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 350, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.10 Mb ( 78, 2, 42) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 33.99895, renormalised to 34.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 40.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 13.4 secs total energy = -219.95499939 Ry Harris-Foulkes estimate = -220.52394892 Ry estimated scf accuracy < 0.82483526 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 4.0 total cpu time spent up to now is 24.1 secs total energy = -220.04846158 Ry Harris-Foulkes estimate = -220.57139529 Ry estimated scf accuracy < 1.11743083 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 3.2 total cpu time spent up to now is 32.8 secs total energy = -220.28233743 Ry Harris-Foulkes estimate = -220.30047464 Ry estimated scf accuracy < 0.03964119 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 4.4 total cpu time spent up to now is 43.0 secs total energy = -220.31918372 Ry Harris-Foulkes estimate = -220.32616210 Ry estimated scf accuracy < 0.01667186 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-05, avg # of iterations = 3.0 total cpu time spent up to now is 50.5 secs total energy = -220.32038058 Ry Harris-Foulkes estimate = -220.32093555 Ry estimated scf accuracy < 0.00135708 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-06, avg # of iterations = 4.2 total cpu time spent up to now is 61.8 secs total energy = -220.32195264 Ry Harris-Foulkes estimate = -220.32223612 Ry estimated scf accuracy < 0.00092900 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-06, avg # of iterations = 1.0 total cpu time spent up to now is 68.1 secs total energy = -220.32180777 Ry Harris-Foulkes estimate = -220.32198264 Ry estimated scf accuracy < 0.00034579 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 3.5 total cpu time spent up to now is 78.2 secs total energy = -220.32197629 Ry Harris-Foulkes estimate = -220.32202843 Ry estimated scf accuracy < 0.00013194 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-07, avg # of iterations = 1.0 total cpu time spent up to now is 85.4 secs total energy = -220.32196866 Ry Harris-Foulkes estimate = -220.32198296 Ry estimated scf accuracy < 0.00003317 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-08, avg # of iterations = 3.2 total cpu time spent up to now is 95.0 secs total energy = -220.32199151 Ry Harris-Foulkes estimate = -220.32199572 Ry estimated scf accuracy < 0.00001244 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-08, avg # of iterations = 1.2 total cpu time spent up to now is 101.7 secs total energy = -220.32199036 Ry Harris-Foulkes estimate = -220.32199203 Ry estimated scf accuracy < 0.00000401 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 3.0 total cpu time spent up to now is 110.8 secs total energy = -220.32199237 Ry Harris-Foulkes estimate = -220.32199248 Ry estimated scf accuracy < 0.00000050 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 1.2 total cpu time spent up to now is 117.6 secs total energy = -220.32199229 Ry Harris-Foulkes estimate = -220.32199239 Ry estimated scf accuracy < 0.00000028 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-10, avg # of iterations = 3.0 total cpu time spent up to now is 126.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5935 PWs) bands (ev): -73.5722 -73.5722 -40.5178 -40.5178 -40.2388 -40.2388 -40.2186 -40.2186 -20.5055 -20.5055 -20.3996 -20.3996 -8.5428 -8.5428 -7.9779 -7.9779 -7.8755 -7.8755 -7.2871 -7.2871 -5.8725 -5.8725 -5.6590 -5.6590 -2.4462 -2.4462 -2.3421 -2.3421 0.1832 0.1832 1.0335 1.0335 1.4181 1.4181 1.6600 1.6600 1.7821 1.7821 1.7931 1.7931 4.3904 4.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1964 ( 5922 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2188 -40.2188 -20.4998 -20.4998 -20.3953 -20.3953 -8.5280 -8.5280 -8.0101 -8.0101 -7.7809 -7.7809 -7.2453 -7.2453 -5.8446 -5.8446 -5.6405 -5.6405 -2.5079 -2.5079 -2.4235 -2.4235 0.1933 0.1933 1.0359 1.0359 1.1600 1.1600 1.4153 1.4153 1.4225 1.4225 1.7704 1.7704 4.8244 4.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9918 0.9918 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3928 ( 5924 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4861 -20.4861 -20.3849 -20.3849 -8.4918 -8.4918 -8.0298 -8.0298 -7.6037 -7.6037 -7.1385 -7.1385 -5.7780 -5.7780 -5.5948 -5.5948 -2.6370 -2.6370 -2.6126 -2.6126 0.1751 0.1751 0.2623 0.2623 0.6599 0.6599 1.0435 1.0435 1.4315 1.4315 1.7845 1.7845 5.6144 5.6144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9857 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5892 ( 5917 PWs) bands (ev): -73.5721 -73.5721 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4724 -20.4724 -20.3744 -20.3744 -8.4553 -8.4553 -8.0316 -8.0316 -7.4316 -7.4316 -7.0226 -7.0226 -5.7135 -5.7135 -5.5478 -5.5478 -2.7928 -2.7928 -2.7286 -2.7286 -0.5581 -0.5581 0.0069 0.0069 0.2602 0.2602 1.0534 1.0534 1.4391 1.4391 1.8029 1.8029 6.3396 6.3396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9710 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7856 ( 5912 PWs) bands (ev): -73.5721 -73.5721 -40.5186 -40.5186 -40.2394 -40.2394 -40.2200 -40.2200 -20.4666 -20.4666 -20.3701 -20.3701 -8.4400 -8.4400 -8.0303 -8.0303 -7.3574 -7.3574 -6.9720 -6.9720 -5.6878 -5.6878 -5.5279 -5.5279 -2.8652 -2.8652 -2.7500 -2.7500 -0.8605 -0.8605 -0.2358 -0.2358 0.2678 0.2678 1.0580 1.0580 1.4419 1.4419 1.8111 1.8111 6.6707 6.6707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9596 0.9596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2021-0.0230 ( 5938 PWs) bands (ev): -73.5722 -73.5722 -40.5178 -40.5178 -40.2388 -40.2388 -40.2186 -40.2186 -20.4955 -20.4955 -20.4091 -20.4091 -8.5364 -8.5364 -8.1961 -8.1961 -7.6998 -7.6998 -7.3286 -7.3286 -5.7552 -5.7552 -5.6098 -5.6098 -2.4346 -2.4346 -2.3475 -2.3475 0.2016 0.2016 0.9690 0.9690 1.2116 1.2116 1.5255 1.5255 1.7065 1.7065 1.7876 1.7876 4.8011 4.8011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2021 0.1734 ( 5932 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2188 -40.2188 -20.4907 -20.4907 -20.4041 -20.4041 -8.5220 -8.5220 -8.1025 -8.1025 -7.7381 -7.7381 -7.2427 -7.2427 -5.8005 -5.8005 -5.6011 -5.6011 -2.5052 -2.5052 -2.4509 -2.4509 0.2273 0.2273 1.0412 1.0412 1.1568 1.1568 1.3786 1.3786 1.4127 1.4127 1.6156 1.6156 5.0953 5.0953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9879 0.9879 0.0164 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2021 0.3698 ( 5927 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4776 -20.4776 -20.3932 -20.3932 -8.4781 -8.4781 -8.0169 -8.0169 -7.6679 -7.6679 -7.0995 -7.0995 -5.8118 -5.8118 -5.5762 -5.5762 -2.6611 -2.6611 -2.6506 -2.6506 0.2295 0.2295 0.3942 0.3942 0.6693 0.6693 1.1300 1.1300 1.3964 1.3964 1.7018 1.7018 5.7257 5.7257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1068 0.1068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2021 0.5662 ( 5932 PWs) bands (ev): -73.5722 -73.5722 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4639 -20.4639 -20.3828 -20.3828 -8.4294 -8.4294 -8.0145 -8.0145 -7.4924 -7.4924 -6.9803 -6.9803 -5.7905 -5.7905 -5.5450 -5.5450 -2.8481 -2.8481 -2.7641 -2.7641 -0.4145 -0.4145 0.0424 0.0424 0.3694 0.3694 1.1722 1.1722 1.4386 1.4386 1.7479 1.7479 6.3151 6.3151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2021-0.8087 ( 5922 PWs) bands (ev): -73.5721 -73.5721 -40.5186 -40.5186 -40.2394 -40.2394 -40.2200 -40.2200 -20.4577 -20.4577 -20.3789 -20.3789 -8.4034 -8.4034 -8.0577 -8.0577 -7.3680 -7.3680 -6.9657 -6.9657 -5.7389 -5.7389 -5.5187 -5.5187 -2.9146 -2.9146 -2.7952 -2.7952 -0.7230 -0.7230 -0.1912 -0.1912 0.3945 0.3945 1.1444 1.1444 1.4454 1.4454 1.7221 1.7221 6.6174 6.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0400 0.0400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2021-0.6123 ( 5923 PWs) bands (ev): -73.5721 -73.5721 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4627 -20.4627 -20.3839 -20.3839 -8.4162 -8.4162 -8.1216 -8.1216 -7.3871 -7.3871 -7.0600 -7.0600 -5.6794 -5.6794 -5.5184 -5.5184 -2.8278 -2.8278 -2.7552 -2.7552 -0.4828 -0.4828 0.0477 0.0477 0.3744 0.3744 1.0620 1.0620 1.4125 1.4125 1.6474 1.6474 6.4425 6.4425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9465 0.9465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2021-0.4159 ( 5938 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4758 -20.4758 -20.3948 -20.3948 -8.4614 -8.4614 -8.1864 -8.1864 -7.4965 -7.4965 -7.2028 -7.2028 -5.6538 -5.6538 -5.5569 -5.5569 -2.6475 -2.6475 -2.6220 -2.6220 0.1803 0.1803 0.3284 0.3284 0.6714 0.6714 0.9835 0.9835 1.3566 1.3566 1.5846 1.5846 5.8866 5.8866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2021-0.2194 ( 5936 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2188 -40.2188 -20.4894 -20.4894 -20.4053 -20.4053 -8.5117 -8.5117 -8.2221 -8.2221 -7.6116 -7.6116 -7.3132 -7.3132 -5.6892 -5.6892 -5.5970 -5.5970 -2.4999 -2.4999 -2.4232 -2.4232 0.2294 0.2294 0.9392 0.9392 0.9832 0.9832 1.3620 1.3620 1.4224 1.4224 1.5906 1.5906 5.2098 5.2098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4041-0.0461 ( 5958 PWs) bands (ev): -73.5723 -73.5723 -40.5178 -40.5178 -40.2388 -40.2388 -40.2186 -40.2186 -20.4708 -20.4708 -20.4332 -20.4332 -8.5269 -8.5269 -8.3612 -8.3612 -7.6417 -7.6417 -7.3443 -7.3443 -5.5741 -5.5741 -5.5283 -5.5283 -2.4071 -2.4071 -2.3641 -2.3641 0.2500 0.2500 0.7768 0.7768 0.9608 0.9608 1.2834 1.2834 1.6651 1.6651 1.7882 1.7882 5.6604 5.6604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4041 0.1503 ( 5939 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2188 -40.2188 -20.4665 -20.4665 -20.4276 -20.4276 -8.4982 -8.4982 -8.3023 -8.3023 -7.6401 -7.6401 -7.2783 -7.2783 -5.6381 -5.6381 -5.5160 -5.5160 -2.4921 -2.4921 -2.4749 -2.4749 0.3085 0.3085 0.9057 0.9057 1.0151 1.0151 1.3083 1.3083 1.3297 1.3297 1.4213 1.4213 5.8558 5.8558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4041 0.3467 ( 5942 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4545 -20.4545 -20.4159 -20.4159 -8.4267 -8.4267 -8.2012 -8.2012 -7.5829 -7.5829 -7.1364 -7.1364 -5.7160 -5.7160 -5.5167 -5.5167 -2.7044 -2.7044 -2.6710 -2.6710 0.4141 0.4141 0.4813 0.4813 0.6877 0.6877 1.1611 1.1611 1.2171 1.2171 1.4061 1.4061 6.2301 6.2301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0120 0.0120 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4041 0.5431 ( 5934 PWs) bands (ev): -73.5722 -73.5722 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4416 -20.4416 -20.4047 -20.4047 -8.3493 -8.3493 -8.1390 -8.1390 -7.4570 -7.4570 -7.0031 -7.0031 -5.7881 -5.7881 -5.5267 -5.5267 -2.9070 -2.9070 -2.8215 -2.8215 -0.1604 -0.1604 0.0475 0.0475 0.5619 0.5619 1.2954 1.2954 1.3525 1.3525 1.5342 1.5342 6.4459 6.4459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4041-0.8317 ( 5929 PWs) bands (ev): -73.5721 -73.5721 -40.5186 -40.5186 -40.2394 -40.2394 -40.2200 -40.2200 -20.4356 -20.4356 -20.4008 -20.4008 -8.3029 -8.3029 -8.1539 -8.1539 -7.3612 -7.3612 -6.9696 -6.9696 -5.8006 -5.8006 -5.5238 -5.5238 -2.9815 -2.9815 -2.8743 -2.8743 -0.4295 -0.4295 -0.1708 -0.1708 0.6133 0.6133 1.3086 1.3086 1.4094 1.4094 1.5678 1.5678 6.5268 6.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4041-0.6353 ( 5933 PWs) bands (ev): -73.5722 -73.5722 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4399 -20.4399 -20.4064 -20.4064 -8.3188 -8.3188 -8.2178 -8.2178 -7.4099 -7.4099 -7.0428 -7.0428 -5.7312 -5.7312 -5.4999 -5.4999 -2.8954 -2.8954 -2.8174 -2.8174 -0.2296 -0.2296 0.0672 0.0672 0.6055 0.6055 1.1970 1.1970 1.3698 1.3698 1.4365 1.4365 6.5834 6.5834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4041-0.4389 ( 5934 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4520 -20.4520 -20.4182 -20.4182 -8.3996 -8.3996 -8.2918 -8.2918 -7.5259 -7.5259 -7.1774 -7.1774 -5.6371 -5.6371 -5.4897 -5.4897 -2.6907 -2.6907 -2.6591 -2.6591 0.2734 0.2734 0.5784 0.5784 0.6935 0.6935 1.0031 1.0031 1.2321 1.2321 1.3340 1.3340 6.4119 6.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4041-0.2425 ( 5944 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2188 -40.2188 -20.4648 -20.4648 -20.4293 -20.4293 -8.4887 -8.4887 -8.3506 -8.3506 -7.6074 -7.6074 -7.3009 -7.3009 -5.5725 -5.5725 -5.5131 -5.5131 -2.4910 -2.4910 -2.4541 -2.4541 0.3080 0.3080 0.7924 0.7924 0.9465 0.9465 1.2766 1.2766 1.3335 1.3335 1.4525 1.4525 5.9696 5.9696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0288-0.0230 ( 5938 PWs) bands (ev): -73.5722 -73.5722 -40.5178 -40.5178 -40.2388 -40.2388 -40.2186 -40.2186 -20.4955 -20.4955 -20.4091 -20.4091 -8.5364 -8.5364 -8.1961 -8.1961 -7.6998 -7.6998 -7.3286 -7.3286 -5.7552 -5.7552 -5.6098 -5.6098 -2.4346 -2.4346 -2.3475 -2.3475 0.2016 0.2016 0.9690 0.9690 1.2116 1.2116 1.5255 1.5255 1.7065 1.7065 1.7876 1.7876 4.8011 4.8011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0288 0.1734 ( 5932 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2188 -40.2188 -20.4907 -20.4907 -20.4041 -20.4041 -8.5220 -8.5220 -8.1025 -8.1025 -7.7381 -7.7381 -7.2427 -7.2427 -5.8005 -5.8005 -5.6011 -5.6011 -2.5052 -2.5052 -2.4509 -2.4509 0.2273 0.2273 1.0412 1.0412 1.1568 1.1568 1.3786 1.3786 1.4127 1.4127 1.6156 1.6156 5.0953 5.0953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9879 0.9879 0.0164 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0288 0.3698 ( 5927 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4776 -20.4776 -20.3932 -20.3932 -8.4781 -8.4781 -8.0169 -8.0169 -7.6679 -7.6679 -7.0995 -7.0995 -5.8118 -5.8118 -5.5762 -5.5762 -2.6611 -2.6611 -2.6506 -2.6506 0.2295 0.2295 0.3942 0.3942 0.6693 0.6693 1.1300 1.1300 1.3964 1.3964 1.7018 1.7018 5.7257 5.7257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1068 0.1068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0288 0.5662 ( 5932 PWs) bands (ev): -73.5722 -73.5722 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4639 -20.4639 -20.3828 -20.3828 -8.4294 -8.4294 -8.0145 -8.0145 -7.4924 -7.4924 -6.9803 -6.9803 -5.7905 -5.7905 -5.5450 -5.5450 -2.8481 -2.8481 -2.7641 -2.7641 -0.4145 -0.4145 0.0424 0.0424 0.3694 0.3694 1.1722 1.1722 1.4386 1.4386 1.7479 1.7479 6.3151 6.3151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0288-0.8087 ( 5922 PWs) bands (ev): -73.5721 -73.5721 -40.5186 -40.5186 -40.2394 -40.2394 -40.2200 -40.2200 -20.4577 -20.4577 -20.3789 -20.3789 -8.4034 -8.4034 -8.0577 -8.0577 -7.3680 -7.3680 -6.9657 -6.9657 -5.7389 -5.7389 -5.5187 -5.5187 -2.9146 -2.9146 -2.7952 -2.7952 -0.7230 -0.7230 -0.1912 -0.1912 0.3945 0.3945 1.1444 1.1444 1.4454 1.4454 1.7221 1.7221 6.6174 6.6174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0400 0.0400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0288-0.6123 ( 5923 PWs) bands (ev): -73.5721 -73.5721 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4627 -20.4627 -20.3839 -20.3839 -8.4162 -8.4162 -8.1216 -8.1216 -7.3871 -7.3871 -7.0600 -7.0600 -5.6794 -5.6794 -5.5184 -5.5184 -2.8278 -2.8278 -2.7552 -2.7552 -0.4828 -0.4828 0.0477 0.0477 0.3744 0.3744 1.0620 1.0620 1.4125 1.4125 1.6474 1.6474 6.4425 6.4425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9465 0.9465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0288-0.4159 ( 5938 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4758 -20.4758 -20.3948 -20.3948 -8.4614 -8.4614 -8.1864 -8.1864 -7.4965 -7.4965 -7.2028 -7.2028 -5.6538 -5.6538 -5.5569 -5.5569 -2.6475 -2.6475 -2.6220 -2.6220 0.1803 0.1803 0.3284 0.3284 0.6714 0.6714 0.9835 0.9835 1.3566 1.3566 1.5846 1.5846 5.8866 5.8866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0288-0.2194 ( 5936 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2188 -40.2188 -20.4894 -20.4894 -20.4053 -20.4053 -8.5117 -8.5117 -8.2221 -8.2221 -7.6116 -7.6116 -7.3132 -7.3132 -5.6892 -5.6892 -5.5970 -5.5970 -2.4999 -2.4999 -2.4232 -2.4232 0.2294 0.2294 0.9392 0.9392 0.9832 0.9832 1.3620 1.3620 1.4224 1.4224 1.5906 1.5906 5.2098 5.2098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2308-0.0461 ( 5942 PWs) bands (ev): -73.5723 -73.5723 -40.5178 -40.5178 -40.2388 -40.2388 -40.2186 -40.2186 -20.4795 -20.4795 -20.4248 -20.4248 -8.4678 -8.4678 -8.3458 -8.3458 -7.7117 -7.7117 -7.3175 -7.3175 -5.6038 -5.6038 -5.5903 -5.5903 -2.4193 -2.4193 -2.3576 -2.3576 0.3775 0.3775 0.6875 0.6875 1.0882 1.0882 1.3616 1.3616 1.6686 1.6686 1.7909 1.7909 5.1942 5.1942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7210 0.7210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2308 0.1503 ( 5948 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2189 -40.2189 -20.4753 -20.4753 -20.4193 -20.4193 -8.3772 -8.3772 -8.3446 -8.3446 -7.5981 -7.5981 -7.3601 -7.3601 -5.6872 -5.6872 -5.5966 -5.5966 -2.5016 -2.5016 -2.4833 -2.4833 0.4526 0.4526 0.8539 0.8539 1.1289 1.1289 1.3649 1.3649 1.4198 1.4198 1.4453 1.4453 5.3973 5.3973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1148 0.1148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2308 0.3467 ( 5935 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4630 -20.4630 -20.4078 -20.4078 -8.3213 -8.3213 -8.2446 -8.2446 -7.4992 -7.4992 -7.2416 -7.2416 -5.7938 -5.7938 -5.5622 -5.5622 -2.7154 -2.7154 -2.6626 -2.6626 0.4273 0.4273 0.5477 0.5477 0.6967 0.6967 1.0615 1.0615 1.4375 1.4375 1.4916 1.4916 5.9643 5.9643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9484 0.9484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2308 0.5431 ( 5902 PWs) bands (ev): -73.5721 -73.5721 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4498 -20.4498 -20.3969 -20.3969 -8.2894 -8.2894 -8.1629 -8.1629 -7.4323 -7.4323 -7.0322 -7.0322 -5.8635 -5.8635 -5.5200 -5.5200 -2.9139 -2.9139 -2.7897 -2.7897 -0.2597 -0.2597 0.0858 0.0858 0.5921 0.5921 1.1927 1.1927 1.5318 1.5318 1.5453 1.5453 6.5809 6.5809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2308-0.8317 ( 5918 PWs) bands (ev): -73.5721 -73.5721 -40.5186 -40.5186 -40.2394 -40.2394 -40.2200 -40.2200 -20.4434 -20.4434 -20.3932 -20.3932 -8.2677 -8.2677 -8.1875 -8.1875 -7.3845 -7.3845 -6.9561 -6.9561 -5.7986 -5.7986 -5.4950 -5.4950 -2.9781 -2.9781 -2.8242 -2.8242 -0.5832 -0.5832 -0.1476 -0.1476 0.6010 0.6010 1.1663 1.1663 1.5209 1.5209 1.5368 1.5368 6.7747 6.9940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2308-0.6353 ( 5936 PWs) bands (ev): -73.5721 -73.5721 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4476 -20.4476 -20.3987 -20.3987 -8.2848 -8.2848 -8.2691 -8.2691 -7.4596 -7.4596 -7.0107 -7.0107 -5.6370 -5.6370 -5.5030 -5.5030 -2.8760 -2.8760 -2.7701 -2.7701 -0.4036 -0.4036 0.0656 0.0656 0.5754 0.5754 0.9992 0.9992 1.4268 1.4268 1.4642 1.4642 6.8595 6.8595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2308-0.4389 ( 5952 PWs) bands (ev): -73.5722 -73.5722 -40.5183 -40.5183 -40.2391 -40.2391 -40.2194 -40.2194 -20.4599 -20.4599 -20.4103 -20.4103 -8.3977 -8.3977 -8.2928 -8.2928 -7.6147 -7.6147 -7.1058 -7.1058 -5.5387 -5.5387 -5.5304 -5.5304 -2.6537 -2.6537 -2.6378 -2.6378 0.1226 0.1226 0.5275 0.5275 0.7353 0.7353 0.7948 0.7948 1.3040 1.3040 1.3927 1.3927 6.2953 6.2953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2308-0.2425 ( 5948 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2189 -40.2189 -20.4731 -20.4731 -20.4211 -20.4211 -8.4720 -8.4720 -8.3245 -8.3245 -7.7201 -7.7201 -7.2184 -7.2184 -5.5803 -5.5803 -5.5256 -5.5256 -2.4832 -2.4832 -2.4319 -2.4319 0.3274 0.3274 0.6645 0.6645 0.9594 0.9594 1.3499 1.3499 1.3605 1.3605 1.4322 1.4322 5.6209 5.6209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4329-0.0691 ( 5955 PWs) bands (ev): -73.5723 -73.5723 -40.5178 -40.5178 -40.2388 -40.2388 -40.2186 -40.2186 -20.4575 -20.4575 -20.4457 -20.4457 -8.6674 -8.6674 -8.2156 -8.2156 -7.8672 -7.8672 -7.1386 -7.1386 -5.5545 -5.5545 -5.4321 -5.4321 -2.3927 -2.3927 -2.3716 -2.3716 0.1113 0.1113 0.4470 0.4470 1.1401 1.1401 1.2801 1.2801 1.6567 1.6567 1.7819 1.7819 6.0216 6.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0537 0.0537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4329 0.1273 ( 5946 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2188 -40.2188 -20.4530 -20.4530 -20.4406 -20.4406 -8.5967 -8.5967 -8.2083 -8.2083 -7.7411 -7.7411 -7.1959 -7.1959 -5.5525 -5.5525 -5.5219 -5.5219 -2.5103 -2.5103 -2.4905 -2.4905 0.2957 0.2957 0.6364 0.6364 1.1535 1.1535 1.3138 1.3138 1.3351 1.3351 1.4840 1.4840 6.1564 6.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0208 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4329 0.3237 ( 5936 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4413 -20.4413 -20.4287 -20.4287 -8.4680 -8.4680 -8.1770 -8.1770 -7.5120 -7.5120 -7.2115 -7.2115 -5.6919 -5.6919 -5.5148 -5.5148 -2.7628 -2.7628 -2.6895 -2.6895 0.4702 0.4702 0.6361 0.6361 0.7180 0.7180 0.9972 0.9972 1.3129 1.3129 1.4399 1.4399 6.4745 6.4745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4329 0.5201 ( 5918 PWs) bands (ev): -73.5721 -73.5721 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4291 -20.4291 -20.4169 -20.4169 -8.3581 -8.3581 -8.1406 -8.1406 -7.3340 -7.3340 -7.1121 -7.1121 -5.8541 -5.8541 -5.4906 -5.4906 -2.9787 -2.9787 -2.8526 -2.8526 -0.0388 -0.0388 0.1232 0.1232 0.7010 0.7010 1.2392 1.2392 1.4614 1.4614 1.5244 1.5244 6.1950 6.1950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4329-0.8547 ( 5926 PWs) bands (ev): -73.5721 -73.5721 -40.5186 -40.5186 -40.2394 -40.2394 -40.2200 -40.2200 -20.4237 -20.4237 -20.4122 -20.4122 -8.3442 -8.3442 -8.1140 -8.1140 -7.3431 -7.3431 -6.9764 -6.9764 -5.8668 -5.8668 -5.4802 -5.4802 -3.0523 -3.0523 -2.9069 -2.9069 -0.3039 -0.3039 -0.1113 -0.1113 0.6945 0.6945 1.2737 1.2737 1.5306 1.5306 1.5659 1.5659 6.0675 6.0675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4329-0.6583 ( 5928 PWs) bands (ev): -73.5721 -73.5721 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4284 -20.4284 -20.4172 -20.4172 -8.4292 -8.4292 -8.1095 -8.1095 -7.5126 -7.5126 -6.9558 -6.9558 -5.6887 -5.6887 -5.4849 -5.4849 -2.9502 -2.9502 -2.8381 -2.8381 -0.1479 -0.1479 0.0792 0.0792 0.5972 0.5972 1.0724 1.0724 1.4858 1.4858 1.4922 1.4922 6.2738 6.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8917 0.8917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4329-0.4619 ( 5952 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2194 -40.2194 -20.4403 -20.4403 -20.4291 -20.4291 -8.5531 -8.5531 -8.1341 -8.1341 -7.7354 -7.7354 -6.9919 -6.9919 -5.5503 -5.5503 -5.4629 -5.4629 -2.7150 -2.7150 -2.6665 -2.6665 0.1348 0.1348 0.5528 0.5528 0.7486 0.7486 0.8006 0.8006 1.3467 1.3467 1.3935 1.3935 6.6118 6.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4329-0.2655 ( 5959 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2189 -40.2189 -20.4523 -20.4523 -20.4409 -20.4409 -8.6483 -8.6483 -8.1824 -8.1824 -7.8669 -7.8669 -7.0624 -7.0624 -5.5491 -5.5491 -5.4070 -5.4070 -2.4729 -2.4729 -2.4655 -2.4655 0.0867 0.0867 0.4938 0.4938 1.1402 1.1402 1.2786 1.2786 1.3465 1.3465 1.4412 1.4412 6.3770 6.3770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0533 0.0533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3753 0.0230 ( 5948 PWs) bands (ev): -73.5723 -73.5723 -40.5178 -40.5178 -40.2388 -40.2388 -40.2186 -40.2186 -20.4782 -20.4782 -20.4247 -20.4247 -8.7411 -8.7411 -8.1492 -8.1492 -7.8807 -7.8807 -7.0697 -7.0697 -5.6074 -5.6074 -5.4200 -5.4200 -2.4063 -2.4063 -2.3556 -2.3556 -0.1116 -0.1116 0.4988 0.4988 1.1450 1.1450 1.4669 1.4669 1.7001 1.7001 1.7772 1.7772 5.8191 5.8191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0382 0.0382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3753 0.2194 ( 5940 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2188 -40.2188 -20.4724 -20.4724 -20.4208 -20.4208 -8.6928 -8.6928 -8.1356 -8.1356 -7.7858 -7.7858 -7.1023 -7.1023 -5.5804 -5.5804 -5.4718 -5.4718 -2.5122 -2.5122 -2.4653 -2.4653 0.0309 0.0309 0.5813 0.5813 1.1648 1.1648 1.3052 1.3052 1.4443 1.4443 1.5786 1.5786 5.9686 5.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3753 0.4159 ( 5936 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4595 -20.4595 -20.4100 -20.4100 -8.5886 -8.5886 -8.0844 -8.0844 -7.5911 -7.5911 -7.1045 -7.1045 -5.6382 -5.6382 -5.5003 -5.5003 -2.7444 -2.7444 -2.6855 -2.6855 0.2670 0.2670 0.4142 0.4142 0.7499 0.7499 1.0818 1.0818 1.2865 1.2865 1.5847 1.5847 6.0766 6.0766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8051 0.8051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3753 0.6123 ( 5935 PWs) bands (ev): -73.5722 -73.5722 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4469 -20.4469 -20.3987 -20.3987 -8.4876 -8.4876 -8.0370 -8.0370 -7.3618 -7.3618 -7.0723 -7.0723 -5.7970 -5.7970 -5.4782 -5.4782 -2.9581 -2.9581 -2.8652 -2.8652 -0.1322 -0.1322 0.1502 0.1502 0.5261 0.5261 1.2831 1.2831 1.3919 1.3919 1.6558 1.6558 5.9597 5.9597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3753-0.7626 ( 5921 PWs) bands (ev): -73.5721 -73.5721 -40.5186 -40.5186 -40.2394 -40.2394 -40.2200 -40.2200 -20.4421 -20.4421 -20.3936 -20.3936 -8.4562 -8.4562 -8.0028 -8.0028 -7.3135 -7.3135 -6.9936 -6.9936 -5.8616 -5.8616 -5.4818 -5.4818 -3.0389 -3.0389 -2.9297 -2.9297 -0.3382 -0.3382 -0.0829 -0.0829 0.5539 0.5539 1.3602 1.3602 1.4581 1.4581 1.7356 1.7356 5.8638 5.8638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3753-0.5662 ( 5925 PWs) bands (ev): -73.5721 -73.5721 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4480 -20.4480 -20.3975 -20.3975 -8.5137 -8.5137 -7.9855 -7.9855 -7.5101 -7.5101 -6.9479 -6.9479 -5.7458 -5.7458 -5.5068 -5.5068 -2.9483 -2.9483 -2.8627 -2.8627 -0.1189 -0.1189 0.1092 0.1092 0.4154 0.4154 1.2221 1.2221 1.4257 1.4257 1.7441 1.7441 5.9538 5.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3753-0.3698 ( 5943 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2194 -40.2194 -20.4610 -20.4610 -20.4083 -20.4083 -8.6194 -8.6194 -7.9933 -7.9933 -7.7723 -7.7723 -6.9645 -6.9645 -5.6321 -5.6321 -5.4937 -5.4937 -2.7266 -2.7266 -2.6846 -2.6846 0.1506 0.1506 0.4170 0.4170 0.7048 0.7048 1.0147 1.0147 1.3090 1.3090 1.6740 1.6740 6.0636 6.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3753-0.1734 ( 5951 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2189 -40.2189 -20.4735 -20.4735 -20.4196 -20.4196 -8.7111 -8.7111 -8.0747 -8.0747 -7.8959 -7.8959 -7.0159 -7.0159 -5.6200 -5.6200 -5.4302 -5.4302 -2.4993 -2.4993 -2.4625 -2.4625 -0.0514 -0.0514 0.5739 0.5739 1.1866 1.1866 1.2972 1.2972 1.3973 1.3973 1.6136 1.6136 5.9575 5.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1733 0.0000 ( 5942 PWs) bands (ev): -73.5722 -73.5722 -40.5178 -40.5178 -40.2388 -40.2388 -40.2186 -40.2186 -20.4949 -20.4949 -20.4089 -20.4089 -8.6868 -8.6868 -7.9835 -7.9835 -7.9610 -7.9610 -7.1211 -7.1211 -5.7498 -5.7498 -5.5237 -5.5237 -2.4285 -2.4285 -2.3449 -2.3449 -0.0350 -0.0350 0.8562 0.8562 1.0970 1.0970 1.6006 1.6006 1.7683 1.7683 1.7915 1.7915 5.0908 5.0908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5754 0.5754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1733 0.1964 ( 5938 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2188 -40.2188 -20.4894 -20.4894 -20.4045 -20.4045 -8.6572 -8.6572 -8.0010 -8.0010 -7.8671 -7.8671 -7.1024 -7.1024 -5.7290 -5.7290 -5.5335 -5.5335 -2.5068 -2.5068 -2.4424 -2.4424 0.0280 0.0280 0.8155 0.8155 1.1078 1.1078 1.3430 1.3430 1.4365 1.4365 1.7487 1.7487 5.3543 5.3543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3788 0.3788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1733 0.3928 ( 5937 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4761 -20.4761 -20.3940 -20.3940 -8.5840 -8.5840 -7.9990 -7.9990 -7.6672 -7.6672 -7.0551 -7.0551 -5.7024 -5.7024 -5.5479 -5.5479 -2.6859 -2.6859 -2.6531 -2.6531 0.1744 0.1744 0.2761 0.2761 0.6877 0.6877 1.2046 1.2046 1.2340 1.2340 1.7773 1.7773 5.7880 5.7880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1733 0.5892 ( 5937 PWs) bands (ev): -73.5722 -73.5722 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4627 -20.4627 -20.3833 -20.3833 -8.5085 -8.5085 -7.9915 -7.9915 -7.4368 -7.4368 -7.0060 -7.0060 -5.7493 -5.7493 -5.5190 -5.5190 -2.8788 -2.8788 -2.8064 -2.8064 -0.3561 -0.3561 0.0899 0.0899 0.3339 0.3339 1.2469 1.2469 1.3492 1.3492 1.8112 1.8112 6.0621 6.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1733-0.7856 ( 5938 PWs) bands (ev): -73.5721 -73.5721 -40.5187 -40.5187 -40.2394 -40.2394 -40.2200 -40.2200 -20.4572 -20.4572 -20.3789 -20.3789 -8.4766 -8.4766 -7.9880 -7.9880 -7.3245 -7.3245 -6.9865 -6.9865 -5.7940 -5.7940 -5.4958 -5.4958 -2.9589 -2.9589 -2.8575 -2.8575 -0.6019 -0.6019 -0.1365 -0.1365 0.3979 0.3979 1.2662 1.2662 1.4059 1.4059 1.8235 1.8235 6.1393 6.1393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1733-0.5892 ( 5937 PWs) bands (ev): -73.5722 -73.5722 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4627 -20.4627 -20.3833 -20.3833 -8.5085 -8.5085 -7.9915 -7.9915 -7.4368 -7.4368 -7.0060 -7.0060 -5.7493 -5.7493 -5.5190 -5.5190 -2.8788 -2.8788 -2.8064 -2.8064 -0.3561 -0.3561 0.0899 0.0899 0.3339 0.3339 1.2469 1.2469 1.3492 1.3492 1.8112 1.8112 6.0621 6.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1733-0.3928 ( 5937 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4761 -20.4761 -20.3940 -20.3940 -8.5840 -8.5840 -7.9990 -7.9990 -7.6672 -7.6672 -7.0551 -7.0551 -5.7024 -5.7024 -5.5479 -5.5479 -2.6859 -2.6859 -2.6531 -2.6531 0.1744 0.1744 0.2761 0.2761 0.6877 0.6877 1.2046 1.2046 1.2340 1.2340 1.7773 1.7773 5.7880 5.7880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1733-0.1964 ( 5938 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2188 -40.2188 -20.4894 -20.4894 -20.4045 -20.4045 -8.6572 -8.6572 -8.0010 -8.0010 -7.8671 -7.8671 -7.1024 -7.1024 -5.7290 -5.7290 -5.5335 -5.5335 -2.5068 -2.5068 -2.4424 -2.4424 0.0280 0.0280 0.8155 0.8155 1.1078 1.1078 1.3430 1.3430 1.4365 1.4365 1.7487 1.7487 5.3543 5.3543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3788 0.3788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0576-0.0461 ( 5958 PWs) bands (ev): -73.5723 -73.5723 -40.5178 -40.5178 -40.2388 -40.2388 -40.2186 -40.2186 -20.4708 -20.4708 -20.4332 -20.4332 -8.5269 -8.5269 -8.3612 -8.3612 -7.6417 -7.6417 -7.3443 -7.3443 -5.5741 -5.5741 -5.5283 -5.5283 -2.4071 -2.4071 -2.3641 -2.3641 0.2500 0.2500 0.7768 0.7768 0.9608 0.9608 1.2834 1.2834 1.6651 1.6651 1.7882 1.7882 5.6604 5.6604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0576 0.1503 ( 5939 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2188 -40.2188 -20.4665 -20.4665 -20.4276 -20.4276 -8.4982 -8.4982 -8.3023 -8.3023 -7.6401 -7.6401 -7.2783 -7.2783 -5.6381 -5.6381 -5.5160 -5.5160 -2.4921 -2.4921 -2.4749 -2.4749 0.3085 0.3085 0.9057 0.9057 1.0151 1.0151 1.3083 1.3083 1.3297 1.3297 1.4213 1.4213 5.8558 5.8558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0576 0.3467 ( 5942 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4545 -20.4545 -20.4159 -20.4159 -8.4267 -8.4267 -8.2012 -8.2012 -7.5829 -7.5829 -7.1364 -7.1364 -5.7160 -5.7160 -5.5167 -5.5167 -2.7044 -2.7044 -2.6710 -2.6710 0.4141 0.4141 0.4813 0.4813 0.6877 0.6877 1.1611 1.1611 1.2171 1.2171 1.4061 1.4061 6.2301 6.2301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0120 0.0120 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0576 0.5431 ( 5934 PWs) bands (ev): -73.5722 -73.5722 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4416 -20.4416 -20.4047 -20.4047 -8.3493 -8.3493 -8.1390 -8.1390 -7.4570 -7.4570 -7.0031 -7.0031 -5.7881 -5.7881 -5.5267 -5.5267 -2.9070 -2.9070 -2.8215 -2.8215 -0.1604 -0.1604 0.0475 0.0475 0.5619 0.5619 1.2954 1.2954 1.3525 1.3525 1.5342 1.5342 6.4459 6.4459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0576-0.8317 ( 5929 PWs) bands (ev): -73.5721 -73.5721 -40.5186 -40.5186 -40.2394 -40.2394 -40.2200 -40.2200 -20.4356 -20.4356 -20.4008 -20.4008 -8.3029 -8.3029 -8.1539 -8.1539 -7.3612 -7.3612 -6.9696 -6.9696 -5.8006 -5.8006 -5.5238 -5.5238 -2.9815 -2.9815 -2.8743 -2.8743 -0.4295 -0.4295 -0.1708 -0.1708 0.6133 0.6133 1.3086 1.3086 1.4094 1.4094 1.5678 1.5678 6.5268 6.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0576-0.6353 ( 5933 PWs) bands (ev): -73.5722 -73.5722 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4399 -20.4399 -20.4064 -20.4064 -8.3188 -8.3188 -8.2178 -8.2178 -7.4099 -7.4099 -7.0428 -7.0428 -5.7312 -5.7312 -5.4999 -5.4999 -2.8954 -2.8954 -2.8174 -2.8174 -0.2296 -0.2296 0.0672 0.0672 0.6055 0.6055 1.1970 1.1970 1.3698 1.3698 1.4365 1.4365 6.5834 6.5834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0576-0.4389 ( 5934 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4520 -20.4520 -20.4182 -20.4182 -8.3996 -8.3996 -8.2918 -8.2918 -7.5259 -7.5259 -7.1774 -7.1774 -5.6371 -5.6371 -5.4897 -5.4897 -2.6907 -2.6907 -2.6591 -2.6591 0.2734 0.2734 0.5784 0.5784 0.6935 0.6935 1.0031 1.0031 1.2321 1.2321 1.3340 1.3340 6.4119 6.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0576-0.2425 ( 5944 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2188 -40.2188 -20.4648 -20.4648 -20.4293 -20.4293 -8.4887 -8.4887 -8.3506 -8.3506 -7.6074 -7.6074 -7.3009 -7.3009 -5.5725 -5.5725 -5.5131 -5.5131 -2.4910 -2.4910 -2.4541 -2.4541 0.3080 0.3080 0.7924 0.7924 0.9465 0.9465 1.2766 1.2766 1.3335 1.3335 1.4525 1.4525 5.9696 5.9696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2596-0.0691 ( 5955 PWs) bands (ev): -73.5723 -73.5723 -40.5178 -40.5178 -40.2388 -40.2388 -40.2186 -40.2186 -20.4575 -20.4575 -20.4457 -20.4457 -8.6674 -8.6674 -8.2156 -8.2156 -7.8672 -7.8672 -7.1386 -7.1386 -5.5545 -5.5545 -5.4321 -5.4321 -2.3927 -2.3927 -2.3716 -2.3716 0.1113 0.1113 0.4470 0.4470 1.1401 1.1401 1.2801 1.2801 1.6567 1.6567 1.7819 1.7819 6.0216 6.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0537 0.0537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2596 0.1273 ( 5946 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2188 -40.2188 -20.4530 -20.4530 -20.4406 -20.4406 -8.5967 -8.5967 -8.2083 -8.2083 -7.7411 -7.7411 -7.1959 -7.1959 -5.5525 -5.5525 -5.5219 -5.5219 -2.5103 -2.5103 -2.4905 -2.4905 0.2957 0.2957 0.6364 0.6364 1.1535 1.1535 1.3138 1.3138 1.3351 1.3351 1.4840 1.4840 6.1564 6.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0208 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2596 0.3237 ( 5936 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4413 -20.4413 -20.4287 -20.4287 -8.4680 -8.4680 -8.1770 -8.1770 -7.5120 -7.5120 -7.2115 -7.2115 -5.6919 -5.6919 -5.5148 -5.5148 -2.7628 -2.7628 -2.6895 -2.6895 0.4702 0.4702 0.6361 0.6361 0.7180 0.7180 0.9972 0.9972 1.3129 1.3129 1.4399 1.4399 6.4745 6.4745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2596 0.5201 ( 5918 PWs) bands (ev): -73.5721 -73.5721 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4291 -20.4291 -20.4169 -20.4169 -8.3581 -8.3581 -8.1406 -8.1406 -7.3340 -7.3340 -7.1121 -7.1121 -5.8541 -5.8541 -5.4906 -5.4906 -2.9787 -2.9787 -2.8526 -2.8526 -0.0388 -0.0388 0.1232 0.1232 0.7010 0.7010 1.2392 1.2392 1.4614 1.4614 1.5244 1.5244 6.1950 6.1950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2596-0.8547 ( 5926 PWs) bands (ev): -73.5721 -73.5721 -40.5186 -40.5186 -40.2394 -40.2394 -40.2200 -40.2200 -20.4237 -20.4237 -20.4122 -20.4122 -8.3442 -8.3442 -8.1140 -8.1140 -7.3431 -7.3431 -6.9764 -6.9764 -5.8668 -5.8668 -5.4802 -5.4802 -3.0523 -3.0523 -2.9069 -2.9069 -0.3039 -0.3039 -0.1113 -0.1113 0.6945 0.6945 1.2737 1.2737 1.5306 1.5306 1.5659 1.5659 6.0675 6.0675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2596-0.6583 ( 5928 PWs) bands (ev): -73.5721 -73.5721 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4284 -20.4284 -20.4172 -20.4172 -8.4292 -8.4292 -8.1095 -8.1095 -7.5126 -7.5126 -6.9558 -6.9558 -5.6887 -5.6887 -5.4849 -5.4849 -2.9502 -2.9502 -2.8381 -2.8381 -0.1479 -0.1479 0.0792 0.0792 0.5972 0.5972 1.0724 1.0724 1.4858 1.4858 1.4922 1.4922 6.2738 6.2738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8917 0.8917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2596-0.4619 ( 5952 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2194 -40.2194 -20.4403 -20.4403 -20.4291 -20.4291 -8.5531 -8.5531 -8.1341 -8.1341 -7.7354 -7.7354 -6.9919 -6.9919 -5.5503 -5.5503 -5.4629 -5.4629 -2.7150 -2.7150 -2.6665 -2.6665 0.1348 0.1348 0.5528 0.5528 0.7486 0.7486 0.8006 0.8006 1.3467 1.3467 1.3935 1.3935 6.6118 6.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2596-0.2655 ( 5959 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2189 -40.2189 -20.4523 -20.4523 -20.4409 -20.4409 -8.6483 -8.6483 -8.1824 -8.1824 -7.8669 -7.8669 -7.0624 -7.0624 -5.5491 -5.5491 -5.4070 -5.4070 -2.4729 -2.4729 -2.4655 -2.4655 0.0867 0.0867 0.4938 0.4938 1.1402 1.1402 1.2786 1.2786 1.3465 1.3465 1.4412 1.4412 6.3770 6.3770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0533 0.0533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4617-0.0922 ( 5938 PWs) bands (ev): -73.5722 -73.5722 -40.5178 -40.5178 -40.2388 -40.2388 -40.2186 -40.2186 -20.4650 -20.4650 -20.4368 -20.4368 -8.8381 -8.8381 -8.1087 -8.1087 -8.0034 -8.0034 -6.9269 -6.9269 -5.5111 -5.5111 -5.3077 -5.3077 -2.3821 -2.3821 -2.3675 -2.3675 -0.2938 -0.2938 0.1465 0.1465 1.2580 1.2580 1.4115 1.4115 1.6939 1.6939 1.7683 1.7683 6.7281 6.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4617 0.1042 ( 5964 PWs) bands (ev): -73.5722 -73.5722 -40.5180 -40.5180 -40.2389 -40.2389 -40.2189 -40.2189 -20.4594 -20.4594 -20.4328 -20.4328 -8.7790 -8.7790 -8.0066 -8.0066 -7.9833 -7.9833 -6.9722 -6.9722 -5.5064 -5.5064 -5.4032 -5.4032 -2.5313 -2.5313 -2.4928 -2.4928 -0.0799 -0.0799 0.3675 0.3675 1.2840 1.2840 1.3352 1.3352 1.4439 1.4439 1.5494 1.5494 6.6297 6.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4617 0.3006 ( 5950 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2194 -40.2194 -20.4468 -20.4468 -20.4220 -20.4220 -8.6516 -8.6516 -7.9989 -7.9989 -7.7067 -7.7067 -7.0241 -7.0241 -5.6007 -5.6007 -5.4842 -5.4842 -2.8158 -2.8158 -2.7281 -2.7281 0.2609 0.2609 0.6751 0.6751 0.7840 0.7840 0.8245 0.8245 1.4831 1.4831 1.5666 1.5666 6.1729 6.1729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4617 0.4970 ( 5926 PWs) bands (ev): -73.5721 -73.5721 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4345 -20.4345 -20.4105 -20.4105 -8.5245 -8.5245 -7.9856 -7.9856 -7.3691 -7.3691 -7.0716 -7.0716 -5.8445 -5.8445 -5.4568 -5.4568 -3.0550 -3.0550 -2.9218 -2.9218 0.1056 0.1056 0.2230 0.2230 0.6268 0.6268 1.1846 1.1846 1.6093 1.6093 1.6587 1.6587 5.6729 5.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4617-0.8778 ( 5920 PWs) bands (ev): -73.5721 -73.5721 -40.5186 -40.5186 -40.2394 -40.2394 -40.2200 -40.2200 -20.4299 -20.4299 -20.4051 -20.4051 -8.4843 -8.4843 -7.9741 -7.9741 -7.2827 -7.2827 -7.0112 -7.0112 -5.9367 -5.9367 -5.4407 -5.4407 -3.1409 -3.1409 -2.9901 -2.9901 -0.1022 -0.1022 0.0037 0.0037 0.6625 0.6625 1.3208 1.3208 1.6380 1.6380 1.7378 1.7378 5.4757 5.4757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4617-0.6814 ( 5920 PWs) bands (ev): -73.5721 -73.5721 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4356 -20.4356 -20.4091 -20.4091 -8.5599 -8.5599 -7.9713 -7.9713 -7.5311 -7.5311 -6.9240 -6.9240 -5.7363 -5.7363 -5.4460 -5.4460 -3.0384 -3.0384 -2.9099 -2.9099 0.0698 0.0698 0.1725 0.1725 0.4747 0.4747 1.0625 1.0625 1.5716 1.5716 1.7386 1.7386 5.7396 5.7396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9446 0.9446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4617-0.4850 ( 5947 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2194 -40.2194 -20.4483 -20.4483 -20.4200 -20.4200 -8.6933 -8.6933 -7.9788 -7.9788 -7.8405 -7.8405 -6.8915 -6.8915 -5.4785 -5.4785 -5.4690 -5.4690 -2.7855 -2.7855 -2.7056 -2.7056 0.0410 0.0410 0.6320 0.6320 0.6410 0.6410 0.7556 0.7556 1.4222 1.4222 1.6663 1.6663 6.2516 6.2516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4617-0.2886 ( 5952 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2189 -40.2189 -20.4605 -20.4605 -20.4315 -20.4315 -8.8040 -8.8040 -8.0560 -8.0560 -7.9920 -7.9920 -6.8960 -6.8960 -5.4958 -5.4958 -5.3281 -5.3281 -2.5021 -2.5021 -2.4689 -2.4689 -0.2300 -0.2300 0.2618 0.2618 1.2455 1.2455 1.2924 1.2924 1.3870 1.3870 1.6272 1.6272 6.6763 6.6763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3465 0.0000 ( 5946 PWs) bands (ev): -73.5723 -73.5723 -40.5178 -40.5178 -40.2388 -40.2388 -40.2186 -40.2186 -20.4757 -20.4757 -20.4259 -20.4259 -8.8650 -8.8650 -8.1424 -8.1424 -7.9440 -7.9440 -6.8975 -6.8975 -5.5342 -5.5342 -5.3080 -5.3080 -2.3943 -2.3943 -2.3536 -2.3536 -0.3846 -0.3846 0.1607 0.1607 1.2161 1.2161 1.5013 1.5013 1.7408 1.7408 1.7883 1.7883 6.3182 6.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3465 0.1964 ( 5951 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2189 -40.2189 -20.4705 -20.4705 -20.4214 -20.4214 -8.8205 -8.8205 -8.0566 -8.0566 -7.9370 -7.9370 -6.9046 -6.9046 -5.5238 -5.5238 -5.3636 -5.3636 -2.5218 -2.5218 -2.4763 -2.4763 -0.2368 -0.2368 0.3145 0.3145 1.2545 1.2545 1.2871 1.2871 1.4402 1.4402 1.7208 1.7208 6.3004 6.3005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3465 0.3928 ( 5952 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2194 -40.2194 -20.4578 -20.4578 -20.4106 -20.4106 -8.7068 -8.7068 -7.9463 -7.9463 -7.7916 -7.7916 -6.9284 -6.9284 -5.5555 -5.5555 -5.4737 -5.4737 -2.7977 -2.7977 -2.7229 -2.7229 0.1007 0.1007 0.4951 0.4951 0.7810 0.7810 0.8564 0.8564 1.4197 1.4197 1.7572 1.7572 6.0321 6.0321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3465 0.5892 ( 5933 PWs) bands (ev): -73.5722 -73.5722 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4450 -20.4450 -20.3997 -20.3997 -8.5825 -8.5825 -7.9343 -7.9343 -7.4665 -7.4665 -6.9739 -6.9739 -5.7907 -5.7907 -5.4540 -5.4540 -3.0402 -3.0402 -2.9276 -2.9276 0.0506 0.0506 0.2362 0.2362 0.4534 0.4534 1.1655 1.1655 1.5546 1.5546 1.8152 1.8152 5.6106 5.6106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3465-0.7856 ( 5920 PWs) bands (ev): -73.5721 -73.5721 -40.5186 -40.5186 -40.2394 -40.2394 -40.2200 -40.2200 -20.4397 -20.4397 -20.3951 -20.3951 -8.5271 -8.5271 -7.9306 -7.9306 -7.2630 -7.2630 -7.0251 -7.0251 -5.9323 -5.9323 -5.4419 -5.4419 -3.1334 -3.1334 -3.0039 -3.0039 -0.1416 -0.1416 0.0322 0.0322 0.6028 0.6028 1.3543 1.3543 1.5999 1.5999 1.8362 1.8362 5.4047 5.4047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3465-0.5892 ( 5933 PWs) bands (ev): -73.5722 -73.5722 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4450 -20.4450 -20.3997 -20.3997 -8.5825 -8.5825 -7.9343 -7.9343 -7.4665 -7.4665 -6.9739 -6.9739 -5.7907 -5.7907 -5.4540 -5.4540 -3.0402 -3.0402 -2.9276 -2.9276 0.0506 0.0506 0.2362 0.2362 0.4534 0.4534 1.1655 1.1655 1.5546 1.5546 1.8152 1.8152 5.6106 5.6106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3465-0.3928 ( 5952 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2194 -40.2194 -20.4578 -20.4578 -20.4106 -20.4106 -8.7068 -8.7068 -7.9463 -7.9463 -7.7916 -7.7916 -6.9284 -6.9284 -5.5555 -5.5555 -5.4737 -5.4737 -2.7977 -2.7977 -2.7229 -2.7229 0.1007 0.1007 0.4951 0.4951 0.7810 0.7810 0.8564 0.8564 1.4197 1.4197 1.7572 1.7572 6.0321 6.0321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3465-0.1964 ( 5951 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2189 -40.2189 -20.4705 -20.4705 -20.4214 -20.4214 -8.8205 -8.8205 -8.0566 -8.0566 -7.9370 -7.9370 -6.9046 -6.9046 -5.5238 -5.5238 -5.3636 -5.3636 -2.5218 -2.5218 -2.4763 -2.4763 -0.2368 -0.2368 0.3145 0.3145 1.2545 1.2545 1.2871 1.2871 1.4402 1.4402 1.7208 1.7208 6.3005 6.3005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1445-0.0230 ( 5948 PWs) bands (ev): -73.5723 -73.5723 -40.5178 -40.5178 -40.2388 -40.2388 -40.2186 -40.2186 -20.4782 -20.4782 -20.4247 -20.4247 -8.7411 -8.7411 -8.1492 -8.1492 -7.8807 -7.8807 -7.0697 -7.0697 -5.6074 -5.6074 -5.4200 -5.4200 -2.4063 -2.4063 -2.3556 -2.3556 -0.1116 -0.1116 0.4988 0.4988 1.1450 1.1450 1.4669 1.4669 1.7001 1.7001 1.7772 1.7772 5.8191 5.8191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0382 0.0382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1445 0.1734 ( 5951 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2189 -40.2189 -20.4735 -20.4735 -20.4196 -20.4196 -8.7111 -8.7111 -8.0747 -8.0747 -7.8959 -7.8959 -7.0159 -7.0159 -5.6200 -5.6200 -5.4302 -5.4302 -2.4993 -2.4993 -2.4625 -2.4625 -0.0514 -0.0514 0.5739 0.5739 1.1866 1.1866 1.2972 1.2972 1.3973 1.3973 1.6136 1.6136 5.9575 5.9575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1445 0.3698 ( 5943 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2194 -40.2194 -20.4610 -20.4610 -20.4083 -20.4083 -8.6194 -8.6194 -7.9933 -7.9933 -7.7723 -7.7723 -6.9645 -6.9645 -5.6321 -5.6321 -5.4937 -5.4937 -2.7266 -2.7266 -2.6846 -2.6846 0.1506 0.1506 0.4170 0.4170 0.7048 0.7048 1.0147 1.0147 1.3090 1.3090 1.6740 1.6740 6.0636 6.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1445 0.5662 ( 5925 PWs) bands (ev): -73.5721 -73.5721 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4480 -20.4480 -20.3975 -20.3975 -8.5137 -8.5137 -7.9855 -7.9855 -7.5101 -7.5101 -6.9479 -6.9479 -5.7458 -5.7458 -5.5068 -5.5068 -2.9483 -2.9483 -2.8627 -2.8627 -0.1189 -0.1189 0.1092 0.1092 0.4154 0.4154 1.2221 1.2221 1.4257 1.4257 1.7441 1.7441 5.9538 5.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1445-0.8087 ( 5921 PWs) bands (ev): -73.5721 -73.5721 -40.5186 -40.5186 -40.2394 -40.2394 -40.2200 -40.2200 -20.4421 -20.4421 -20.3936 -20.3936 -8.4562 -8.4562 -8.0028 -8.0028 -7.3135 -7.3135 -6.9936 -6.9936 -5.8616 -5.8616 -5.4818 -5.4818 -3.0389 -3.0389 -2.9297 -2.9297 -0.3382 -0.3382 -0.0829 -0.0829 0.5539 0.5539 1.3602 1.3602 1.4581 1.4581 1.7356 1.7356 5.8638 5.8638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1445-0.6123 ( 5935 PWs) bands (ev): -73.5722 -73.5722 -40.5185 -40.5185 -40.2393 -40.2393 -40.2198 -40.2198 -20.4469 -20.4469 -20.3987 -20.3987 -8.4876 -8.4876 -8.0370 -8.0370 -7.3618 -7.3618 -7.0723 -7.0723 -5.7970 -5.7970 -5.4782 -5.4782 -2.9581 -2.9581 -2.8652 -2.8652 -0.1322 -0.1322 0.1502 0.1502 0.5261 0.5261 1.2831 1.2831 1.3919 1.3919 1.6558 1.6558 5.9597 5.9597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1445-0.4159 ( 5936 PWs) bands (ev): -73.5722 -73.5722 -40.5182 -40.5182 -40.2391 -40.2391 -40.2193 -40.2193 -20.4595 -20.4595 -20.4100 -20.4100 -8.5886 -8.5886 -8.0844 -8.0844 -7.5911 -7.5911 -7.1045 -7.1045 -5.6382 -5.6382 -5.5003 -5.5003 -2.7444 -2.7444 -2.6855 -2.6855 0.2670 0.2670 0.4142 0.4142 0.7499 0.7499 1.0818 1.0818 1.2865 1.2865 1.5847 1.5847 6.0766 6.0766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8051 0.8051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1445-0.2194 ( 5940 PWs) bands (ev): -73.5722 -73.5722 -40.5179 -40.5179 -40.2389 -40.2389 -40.2188 -40.2188 -20.4724 -20.4724 -20.4208 -20.4208 -8.6928 -8.6928 -8.1356 -8.1356 -7.7858 -7.7858 -7.1023 -7.1023 -5.5804 -5.5804 -5.4718 -5.4718 -2.5122 -2.5122 -2.4653 -2.4653 0.0309 0.0309 0.5813 0.5813 1.1648 1.1648 1.3052 1.3052 1.4443 1.4443 1.5786 1.5786 5.9686 5.9686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.1011 ev ! total energy = -220.32199234 Ry Harris-Foulkes estimate = -220.32199234 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -190.00827150 Ry hartree contribution = 100.51381869 Ry xc contribution = -43.56560310 Ry ewald contribution = -87.26175250 Ry smearing contrib. (-TS) = -0.00018394 Ry convergence has been achieved in 14 iterations Writing output data file MgH4xCOx2.save init_run : 3.24s CPU 3.61s WALL ( 1 calls) electrons : 112.39s CPU 121.69s WALL ( 1 calls) Called by init_run: wfcinit : 2.66s CPU 2.81s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 97.34s CPU 105.99s WALL ( 14 calls) sum_band : 14.54s CPU 14.77s WALL ( 14 calls) v_of_rho : 0.12s CPU 0.10s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.11s CPU 0.09s WALL ( 15 calls) newd : 0.29s CPU 0.30s WALL ( 15 calls) mix_rho : 0.06s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.39s WALL ( 2929 calls) cegterg : 94.60s CPU 96.04s WALL ( 1414 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.57s WALL ( 1414 calls) addusdens : 0.29s CPU 0.30s WALL ( 14 calls) Called by *egterg: h_psi : 63.26s CPU 64.29s WALL ( 5463 calls) s_psi : 1.50s CPU 1.58s WALL ( 5463 calls) g_psi : 0.19s CPU 0.20s WALL ( 3948 calls) cdiaghg : 21.20s CPU 21.34s WALL ( 5362 calls) cegterg:over : 3.11s CPU 3.14s WALL ( 3948 calls) cegterg:upda : 3.05s CPU 3.04s WALL ( 3948 calls) cegterg:last : 1.02s CPU 1.07s WALL ( 1414 calls) cdiaghg:chol : 1.21s CPU 1.30s WALL ( 5362 calls) cdiaghg:inve : 0.57s CPU 0.56s WALL ( 5362 calls) cdiaghg:para : 1.14s CPU 1.28s WALL ( 10724 calls) Called by h_psi: h_psi:vloc : 58.13s CPU 59.09s WALL ( 5463 calls) h_psi:vnl : 4.82s CPU 4.91s WALL ( 5463 calls) add_vuspsi : 1.80s CPU 1.85s WALL ( 5463 calls) General routines calbec : 3.88s CPU 3.94s WALL ( 6877 calls) fft : 0.23s CPU 0.19s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 63.45s CPU 64.67s WALL ( 738768 calls) interpolate : 0.08s CPU 0.07s WALL ( 116 calls) Parallel routines fft_scatter : 24.87s CPU 25.09s WALL ( 739333 calls) PWSCF : 2m 1.10s CPU 2m20.44s WALL This run was terminated on: 16:13:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=