Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 1: 0 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 73 32 9 4039 1177 183 Max 74 33 10 4046 1203 190 Sum 2655 1173 341 145497 42831 6693 bravais-lattice index = 14 lattice parameter (alat) = 8.2222 a.u. unit-cell volume = 1015.2846 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 416.0000 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)= 8.222198 celldm(2)= 1.184555 celldm(3)= 1.541944 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.184555 0.000000 ) a(3) = ( 0.000000 0.000000 1.541944 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.844199 -0.000000 ) b(3) = ( 0.000000 0.000000 0.648532 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Hg 12.00 200.59000 Hg( 1.00) H 1.00 1.00790 H( 1.00) Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7709722 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7709722 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7709722 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7709722 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1621330), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.3242659), wk = 0.0083333 k( 4) = ( 0.0000000 0.1688397 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1688397 0.1621330), wk = 0.0333333 k( 6) = ( 0.0000000 0.1688397 -0.3242659), wk = 0.0166667 k( 7) = ( 0.0000000 0.3376795 -0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.3376795 0.1621330), wk = 0.0333333 k( 9) = ( 0.0000000 0.3376795 -0.3242659), wk = 0.0166667 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 -0.0000000 0.1621330), wk = 0.0333333 k( 12) = ( 0.1666667 -0.0000000 -0.3242659), wk = 0.0166667 k( 13) = ( 0.1666667 0.1688397 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1688397 0.1621330), wk = 0.0666667 k( 15) = ( 0.1666667 0.1688397 -0.3242659), wk = 0.0333333 k( 16) = ( 0.1666667 0.3376795 -0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.3376795 0.1621330), wk = 0.0666667 k( 18) = ( 0.1666667 0.3376795 -0.3242659), wk = 0.0333333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 -0.0000000 0.1621330), wk = 0.0333333 k( 21) = ( 0.3333333 -0.0000000 -0.3242659), wk = 0.0166667 k( 22) = ( 0.3333333 0.1688397 -0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.1688397 0.1621330), wk = 0.0666667 k( 24) = ( 0.3333333 0.1688397 -0.3242659), wk = 0.0333333 k( 25) = ( 0.3333333 0.3376795 -0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.3376795 0.1621330), wk = 0.0666667 k( 27) = ( 0.3333333 0.3376795 -0.3242659), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.1621330), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.3242659), wk = 0.0083333 k( 31) = ( -0.5000000 0.1688397 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.1688397 0.1621330), wk = 0.0333333 k( 33) = ( -0.5000000 0.1688397 -0.3242659), wk = 0.0166667 k( 34) = ( -0.5000000 0.3376795 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.3376795 0.1621330), wk = 0.0333333 k( 36) = ( -0.5000000 0.3376795 -0.3242659), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0333333 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0333333 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0166667 k( 10) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0333333 k( 12) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0166667 k( 13) = ( 0.1666667 0.2000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2000000 0.2500000), wk = 0.0666667 k( 15) = ( 0.1666667 0.2000000 -0.5000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.4000000 0.2500000), wk = 0.0666667 k( 18) = ( 0.1666667 0.4000000 -0.5000000), wk = 0.0333333 k( 19) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0333333 k( 21) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0166667 k( 22) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0666667 k( 24) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0333333 k( 25) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0666667 k( 27) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0083333 k( 31) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0333333 k( 33) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0166667 k( 34) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0333333 k( 36) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0166667 Dense grid: 145497 G-vectors FFT dimensions: ( 54, 64, 90) Smooth grid: 42831 G-vectors FFT dimensions: ( 36, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 308, 62) NL pseudopotentials 0.40 Mb ( 154, 172) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4042) G-vector shells 0.02 Mb ( 2011) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 308, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.33 Mb ( 172, 2, 62) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 51.99978, renormalised to 52.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 51.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 10.2 secs total energy = -313.74999648 Ry Harris-Foulkes estimate = -314.67603321 Ry estimated scf accuracy < 1.25632626 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 3.0 total cpu time spent up to now is 16.2 secs total energy = -314.05590972 Ry Harris-Foulkes estimate = -314.66819534 Ry estimated scf accuracy < 1.21447906 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-03, avg # of iterations = 2.0 total cpu time spent up to now is 21.4 secs total energy = -314.31955761 Ry Harris-Foulkes estimate = -314.33641570 Ry estimated scf accuracy < 0.03394719 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-05, avg # of iterations = 4.3 total cpu time spent up to now is 28.6 secs total energy = -314.33311951 Ry Harris-Foulkes estimate = -314.33498318 Ry estimated scf accuracy < 0.00473138 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-06, avg # of iterations = 3.6 total cpu time spent up to now is 34.6 secs total energy = -314.33420148 Ry Harris-Foulkes estimate = -314.33425517 Ry estimated scf accuracy < 0.00011784 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 4.6 total cpu time spent up to now is 43.1 secs total energy = -314.33432765 Ry Harris-Foulkes estimate = -314.33433292 Ry estimated scf accuracy < 0.00001194 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 3.1 total cpu time spent up to now is 48.8 secs total energy = -314.33433093 Ry Harris-Foulkes estimate = -314.33433104 Ry estimated scf accuracy < 0.00000065 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 4.1 total cpu time spent up to now is 56.7 secs total energy = -314.33433127 Ry Harris-Foulkes estimate = -314.33433127 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-11, avg # of iterations = 3.4 total cpu time spent up to now is 63.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5391 PWs) bands (ev): -13.1674 -13.1674 -12.6842 -12.6842 -9.5331 -9.5331 -9.3913 -9.3913 -4.9173 -4.9173 -4.0785 -4.0785 -3.3880 -3.3880 -2.8735 -2.8735 -2.8201 -2.8201 -2.1501 -2.1501 -1.9067 -1.9067 -1.8441 -1.8441 -1.6351 -1.6351 -1.1640 -1.1640 -1.0936 -1.0936 -0.8364 -0.8364 -0.2014 -0.2014 -0.1514 -0.1514 0.2279 0.2279 0.9856 0.9856 2.3011 2.3011 2.5809 2.5809 2.6722 2.6722 2.8934 2.8934 2.9534 2.9534 3.5442 3.5442 6.1477 6.1477 7.8449 7.8449 8.7943 8.7943 9.8455 9.8455 10.3164 10.3165 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 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.1621 ( 5349 PWs) bands (ev): -13.1004 -13.1004 -12.7591 -12.7591 -9.5129 -9.5129 -9.4128 -9.4128 -4.7727 -4.7727 -4.1227 -4.1227 -3.2976 -3.2976 -2.9590 -2.9590 -2.9072 -2.9072 -2.4275 -2.4275 -2.1169 -2.1169 -1.9102 -1.9102 -1.2409 -1.2409 -1.0625 -1.0625 -0.9208 -0.9208 -0.8208 -0.8208 -0.2582 -0.2582 -0.1985 -0.1985 0.2980 0.2980 0.9385 0.9385 2.3063 2.3063 2.4108 2.4108 2.5280 2.5280 2.8149 2.8149 3.1290 3.1290 3.4613 3.4613 6.6058 6.6058 8.1557 8.1557 8.7126 8.7126 10.1601 10.1601 10.4649 10.4649 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 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000-0.3243 ( 5328 PWs) bands (ev): -12.9337 -12.9337 -12.9337 -12.9337 -9.4635 -9.4635 -9.4635 -9.4635 -4.4122 -4.4122 -4.4122 -4.4122 -3.1308 -3.1308 -3.1308 -3.1308 -2.7989 -2.7989 -2.7989 -2.7989 -2.0722 -2.0722 -2.0722 -2.0722 -0.9991 -0.9991 -0.9991 -0.9991 -0.7943 -0.7943 -0.7943 -0.7943 -0.2967 -0.2967 -0.2967 -0.2967 0.6360 0.6360 0.6360 0.6360 2.2857 2.2857 2.2857 2.2857 2.6161 2.6161 2.6161 2.6161 3.2974 3.2974 3.2974 3.2974 7.5611 7.5611 7.5611 7.5611 9.7306 9.7306 9.7306 9.7306 10.8178 10.8178 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 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1688-0.0000 ( 5331 PWs) bands (ev): -13.1459 -13.1459 -12.6924 -12.6924 -9.5331 -9.5331 -9.4331 -9.4331 -4.8775 -4.8775 -4.0732 -4.0732 -3.3746 -3.3746 -2.8691 -2.8691 -2.8355 -2.8355 -2.1040 -2.1040 -1.9342 -1.9342 -1.7789 -1.7789 -1.6330 -1.6330 -1.1451 -1.1451 -1.0886 -1.0886 -0.8364 -0.8364 -0.1801 -0.1801 -0.1466 -0.1466 0.2608 0.2608 0.9110 0.9110 2.2180 2.2180 2.3525 2.3525 2.4891 2.4891 2.8320 2.8320 2.8779 2.8779 3.5832 3.5832 6.4423 6.4423 8.0919 8.0919 8.8835 8.8835 10.1291 10.1291 10.6763 10.6764 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 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1688 0.1621 ( 5354 PWs) bands (ev): -13.0823 -13.0823 -12.7619 -12.7619 -9.5196 -9.5196 -9.4490 -9.4490 -4.7416 -4.7416 -4.1244 -4.1244 -3.2867 -3.2867 -2.9477 -2.9477 -2.9077 -2.9077 -2.4150 -2.4150 -2.0795 -2.0795 -1.9087 -1.9087 -1.2386 -1.2386 -1.0391 -1.0391 -0.9057 -0.9057 -0.8216 -0.8216 -0.2639 -0.2639 -0.1713 -0.1713 0.3405 0.3405 0.9077 0.9077 2.1086 2.1086 2.3453 2.3453 2.5592 2.5592 2.7594 2.7594 2.8937 2.8937 3.3809 3.3809 6.8828 6.8828 8.4425 8.4425 8.6804 8.6804 10.2941 10.2941 10.7494 10.7495 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 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1688-0.3243 ( 5328 PWs) bands (ev): -12.9250 -12.9250 -12.9250 -12.9250 -9.4855 -9.4855 -9.4855 -9.4855 -4.4030 -4.4030 -4.4030 -4.4030 -3.1191 -3.1191 -3.1191 -3.1191 -2.7901 -2.7901 -2.7901 -2.7901 -2.0563 -2.0563 -2.0563 -2.0563 -0.9999 -0.9999 -0.9999 -0.9999 -0.7806 -0.7806 -0.7806 -0.7806 -0.2773 -0.2773 -0.2773 -0.2773 0.6597 0.6597 0.6597 0.6597 2.2425 2.2425 2.2425 2.2425 2.5578 2.5578 2.5578 2.5578 3.0993 3.0993 3.0993 3.0993 7.7802 7.7802 7.7802 7.7802 9.6146 9.6146 9.6146 9.6146 11.0158 11.0158 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 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.3377-0.0000 ( 5323 PWs) bands (ev): -13.1085 -13.1085 -12.7082 -12.7082 -9.5436 -9.5436 -9.4890 -9.4890 -4.8181 -4.8181 -4.0663 -4.0663 -3.3549 -3.3549 -2.8629 -2.8629 -2.8423 -2.8423 -2.0177 -2.0177 -1.9212 -1.9212 -1.7129 -1.7129 -1.6474 -1.6474 -1.1430 -1.1430 -1.0931 -1.0931 -0.8388 -0.8388 -0.1871 -0.1871 -0.0396 -0.0396 0.3858 0.3858 0.6777 0.6777 1.9705 1.9705 2.0959 2.0959 2.3381 2.3381 2.5870 2.5870 2.8447 2.8447 3.6217 3.6217 7.2024 7.2024 8.0102 8.0102 9.0365 9.0365 10.6877 10.6877 11.1204 11.1205 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 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.3377 0.1621 ( 5332 PWs) bands (ev): -13.0511 -13.0511 -12.7680 -12.7680 -9.5378 -9.5378 -9.4996 -9.4996 -4.6944 -4.6944 -4.1272 -4.1272 -3.2711 -3.2711 -2.9340 -2.9340 -2.8981 -2.8981 -2.3811 -2.3811 -2.0218 -2.0218 -1.9115 -1.9115 -1.2049 -1.2049 -1.0684 -1.0684 -0.8870 -0.8870 -0.7899 -0.7899 -0.2563 -0.2563 -0.1043 -0.1043 0.4195 0.4195 0.7777 0.7777 2.0242 2.0242 2.1961 2.1961 2.3739 2.3739 2.5912 2.5912 2.7345 2.7345 3.2454 3.2454 7.4975 7.4975 8.3806 8.3806 8.7889 8.7889 10.4998 10.4998 11.1215 11.1216 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 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.3377-0.3243 ( 5338 PWs) bands (ev): -12.9108 -12.9108 -12.9108 -12.9108 -9.5211 -9.5211 -9.5211 -9.5211 -4.3882 -4.3882 -4.3882 -4.3882 -3.1014 -3.1014 -3.1014 -3.1014 -2.7752 -2.7752 -2.7752 -2.7752 -2.0284 -2.0284 -2.0284 -2.0284 -1.0160 -1.0160 -1.0160 -1.0160 -0.7398 -0.7398 -0.7398 -0.7398 -0.2351 -0.2351 -0.2351 -0.2351 0.6636 0.6636 0.6636 0.6636 2.3107 2.3107 2.3107 2.3107 2.4677 2.4677 2.4677 2.4677 2.6786 2.6786 2.6786 2.6786 8.0777 8.0777 8.0777 8.0777 9.5027 9.5027 9.5027 9.5027 11.4130 11.4130 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0000-0.0000 ( 5352 PWs) bands (ev): -13.1534 -13.1534 -12.6727 -12.6727 -9.5316 -9.5316 -9.4017 -9.4017 -4.9077 -4.9077 -4.0800 -4.0800 -3.3917 -3.3917 -2.9002 -2.9002 -2.7968 -2.7968 -2.1699 -2.1699 -1.9004 -1.9004 -1.8075 -1.8075 -1.6348 -1.6348 -1.1663 -1.1663 -1.0531 -1.0531 -0.8387 -0.8387 -0.2029 -0.2029 -0.1625 -0.1625 0.2929 0.2929 0.9983 0.9983 2.0339 2.0339 2.3882 2.3882 2.6949 2.6949 2.7835 2.7835 3.0130 3.0130 3.2307 3.2307 6.4553 6.4553 8.4630 8.4630 8.8429 8.8429 9.8797 9.8797 10.2602 10.2602 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0000 0.1621 ( 5340 PWs) bands (ev): -13.0867 -13.0867 -12.7472 -12.7472 -9.5130 -9.5130 -9.4212 -9.4212 -4.7639 -4.7639 -4.1228 -4.1228 -3.3027 -3.3027 -2.9741 -2.9741 -2.8894 -2.8894 -2.4242 -2.4242 -2.1137 -2.1137 -1.9099 -1.9099 -1.2523 -1.2523 -1.0355 -1.0355 -0.8942 -0.8942 -0.8210 -0.8210 -0.2832 -0.2832 -0.1714 -0.1714 0.3459 0.3459 0.8762 0.8762 2.1809 2.1809 2.2659 2.2659 2.4598 2.4598 2.6946 2.6946 3.1398 3.1398 3.3147 3.3147 6.8825 6.8825 8.5308 8.5308 8.8441 8.8441 10.0096 10.0096 10.4395 10.4395 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0000-0.3243 ( 5342 PWs) bands (ev): -12.9211 -12.9211 -12.9207 -12.9207 -9.4691 -9.4691 -9.4660 -9.4660 -4.4096 -4.4096 -4.4042 -4.4042 -3.1416 -3.1416 -3.1295 -3.1295 -2.8065 -2.8065 -2.7769 -2.7769 -2.0823 -2.0823 -2.0591 -2.0591 -1.0043 -1.0043 -0.9741 -0.9741 -0.8364 -0.8364 -0.8065 -0.8065 -0.2596 -0.2596 -0.2243 -0.2243 0.5645 0.5645 0.6216 0.6216 2.1595 2.1595 2.2157 2.2157 2.4703 2.4703 2.5178 2.5178 3.2943 3.2943 3.2956 3.2956 7.7775 7.7775 7.7891 7.7891 9.5624 9.5624 9.9296 9.9296 10.4498 10.4498 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1688-0.0000 ( 5354 PWs) bands (ev): -13.1340 -13.1340 -12.6813 -12.6813 -9.5275 -9.5275 -9.4338 -9.4338 -4.8786 -4.8786 -4.0772 -4.0772 -3.3968 -3.3968 -2.8910 -2.8910 -2.8023 -2.8023 -2.1613 -2.1613 -1.9234 -1.9234 -1.7699 -1.7699 -1.6398 -1.6398 -1.1508 -1.1508 -1.0553 -1.0553 -0.8403 -0.8403 -0.3250 -0.3250 -0.0278 -0.0278 0.3411 0.3411 0.9364 0.9364 1.9634 1.9634 2.4052 2.4052 2.5464 2.5464 2.5960 2.5960 3.0392 3.0392 3.3000 3.3000 6.7375 6.7375 8.5457 8.5457 8.8855 8.8855 9.9119 9.9119 10.4096 10.4096 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1688 0.1621 ( 5351 PWs) bands (ev): -13.0706 -13.0706 -12.7507 -12.7507 -9.5146 -9.5146 -9.4484 -9.4484 -4.7427 -4.7427 -4.1274 -4.1274 -3.3115 -3.3115 -2.9619 -2.9619 -2.8909 -2.8909 -2.4300 -2.4300 -2.0870 -2.0870 -1.9182 -1.9182 -1.2423 -1.2423 -1.0419 -1.0419 -0.8893 -0.8893 -0.8090 -0.8090 -0.3565 -0.3565 -0.0796 -0.0796 0.3801 0.3801 0.8793 0.8793 2.0932 2.0932 2.2553 2.2553 2.3623 2.3623 2.6520 2.6520 3.0529 3.0529 3.3396 3.3396 7.0813 7.0813 8.5728 8.5728 8.8392 8.8392 9.9187 9.9187 10.4911 10.4911 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1688-0.3243 ( 5342 PWs) bands (ev): -12.9138 -12.9138 -12.9135 -12.9135 -9.4835 -9.4835 -9.4812 -9.4812 -4.4051 -4.4051 -4.4038 -4.4038 -3.1509 -3.1509 -3.1252 -3.1252 -2.8045 -2.8045 -2.7773 -2.7773 -2.0724 -2.0724 -2.0509 -2.0509 -1.0063 -1.0063 -0.9934 -0.9934 -0.8104 -0.8104 -0.7983 -0.7983 -0.2550 -0.2550 -0.1950 -0.1950 0.6085 0.6085 0.6425 0.6425 2.1394 2.1394 2.1944 2.1944 2.4142 2.4142 2.4409 2.4409 3.2328 3.2328 3.2432 3.2432 7.8489 7.8489 7.8509 7.8509 9.3525 9.3525 9.7622 9.7622 10.4672 10.4672 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3377-0.0000 ( 5340 PWs) bands (ev): -13.1004 -13.1004 -12.6972 -12.6972 -9.5203 -9.5203 -9.4858 -9.4858 -4.8325 -4.8325 -4.0735 -4.0735 -3.4011 -3.4011 -2.8789 -2.8789 -2.8114 -2.8114 -2.1474 -2.1474 -1.9086 -1.9086 -1.7708 -1.7708 -1.6519 -1.6519 -1.1110 -1.1110 -1.0645 -1.0645 -0.8456 -0.8456 -0.2693 -0.2693 -0.0665 -0.0665 0.4713 0.4713 0.7385 0.7385 1.9812 1.9812 2.2215 2.2215 2.3984 2.3984 2.5441 2.5441 2.9294 2.9294 3.3738 3.3738 7.3536 7.3536 8.4146 8.4146 8.9605 8.9605 10.3072 10.3072 10.5650 10.5650 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3377 0.1621 ( 5340 PWs) bands (ev): -13.0428 -13.0428 -12.7577 -12.7577 -9.5168 -9.5168 -9.4926 -9.4926 -4.7082 -4.7082 -4.1350 -4.1350 -3.3218 -3.3218 -2.9490 -2.9490 -2.8913 -2.8913 -2.4285 -2.4285 -2.0764 -2.0764 -1.9071 -1.9071 -1.2289 -1.2289 -1.0791 -1.0791 -0.8801 -0.8801 -0.7775 -0.7775 -0.3141 -0.3141 -0.0986 -0.0986 0.5036 0.5036 0.8079 0.8079 1.9478 1.9478 2.2251 2.2251 2.3430 2.3430 2.5876 2.5876 2.8983 2.8983 3.2963 3.2963 7.5008 7.5008 8.3607 8.3607 8.9284 8.9284 10.0379 10.0379 10.6019 10.6020 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 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3377-0.3243 ( 5346 PWs) bands (ev): -12.9018 -12.9018 -12.9017 -12.9017 -9.5070 -9.5070 -9.5058 -9.5058 -4.4019 -4.4019 -4.3968 -4.3968 -3.1664 -3.1664 -3.1135 -3.1135 -2.8081 -2.8081 -2.7777 -2.7777 -2.0951 -2.0951 -1.9981 -1.9981 -1.0311 -1.0311 -1.0202 -1.0202 -0.7716 -0.7716 -0.7689 -0.7689 -0.2498 -0.2498 -0.1550 -0.1550 0.7045 0.7045 0.7076 0.7076 1.9813 1.9813 2.0183 2.0183 2.5130 2.5130 2.5356 2.5356 3.0350 3.0350 3.0591 3.0591 7.8951 7.8951 7.9148 7.9148 9.2336 9.2336 9.6358 9.6358 10.6381 10.6381 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 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0000-0.0000 ( 5354 PWs) bands (ev): -13.1250 -13.1250 -12.6494 -12.6494 -9.5290 -9.5290 -9.4230 -9.4230 -4.8893 -4.8893 -4.0839 -4.0839 -3.4034 -3.4034 -2.9507 -2.9507 -2.7435 -2.7435 -2.1813 -2.1813 -1.9086 -1.9086 -1.7316 -1.7316 -1.6389 -1.6389 -1.2136 -1.2136 -0.9838 -0.9838 -0.8151 -0.8151 -0.2613 -0.2613 -0.1501 -0.1501 0.6459 0.6459 1.0165 1.0165 1.7002 1.7002 1.8332 1.8332 2.4058 2.4058 2.7848 2.7848 2.8272 2.8272 2.9477 2.9477 7.2519 7.2519 8.9387 8.9387 9.2594 9.2594 9.7734 9.7735 10.2865 10.2865 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 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0000 0.1621 ( 5355 PWs) bands (ev): -13.0591 -13.0591 -12.7230 -12.7230 -9.5136 -9.5136 -9.4386 -9.4386 -4.7470 -4.7470 -4.1233 -4.1233 -3.3174 -3.3174 -3.0000 -3.0000 -2.8531 -2.8531 -2.4104 -2.4104 -2.0981 -2.0981 -1.9219 -1.9219 -1.2688 -1.2688 -1.0357 -1.0357 -0.8576 -0.8576 -0.7399 -0.7399 -0.3106 -0.3106 -0.1731 -0.1731 0.4380 0.4380 0.8381 0.8381 1.7602 1.7602 2.0128 2.0128 2.6560 2.6560 2.7030 2.7030 2.7426 2.7426 2.9923 2.9923 7.4942 7.4942 8.6301 8.6301 9.3443 9.3443 9.8380 9.8380 10.3930 10.3930 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 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0000-0.3243 ( 5368 PWs) bands (ev): -12.8951 -12.8951 -12.8947 -12.8947 -9.4778 -9.4778 -9.4746 -9.4746 -4.3992 -4.3992 -4.3935 -4.3935 -3.1538 -3.1538 -3.1422 -3.1422 -2.7885 -2.7885 -2.7585 -2.7585 -2.0731 -2.0731 -2.0551 -2.0551 -1.0111 -1.0111 -1.0003 -1.0003 -0.8367 -0.8367 -0.7883 -0.7883 -0.1507 -0.1507 -0.1367 -0.1367 0.3910 0.3910 0.4703 0.4703 2.0624 2.0624 2.0650 2.0650 2.4895 2.4895 2.5005 2.5005 3.0420 3.0420 3.0431 3.0431 8.0255 8.0255 8.0502 8.0502 9.4622 9.4622 9.8575 9.8575 10.6130 10.6130 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 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1688-0.0000 ( 5355 PWs) bands (ev): -13.1100 -13.1100 -12.6586 -12.6586 -9.5194 -9.5194 -9.4325 -9.4325 -4.8795 -4.8795 -4.0857 -4.0857 -3.4388 -3.4388 -2.9373 -2.9373 -2.7453 -2.7453 -2.2329 -2.2329 -1.9330 -1.9330 -1.7908 -1.7908 -1.6488 -1.6488 -1.1796 -1.1796 -0.9748 -0.9748 -0.8186 -0.8186 -0.3728 -0.3728 -0.0758 -0.0758 0.6793 0.6793 0.9993 0.9993 1.7053 1.7053 2.0115 2.0115 2.4469 2.4469 2.6943 2.6943 2.8659 2.8659 3.0770 3.0770 7.3345 7.3345 8.8789 8.8789 9.2041 9.2041 9.7634 9.7634 10.1645 10.1645 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 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1688 0.1621 ( 5358 PWs) bands (ev): -13.0469 -13.0469 -12.7279 -12.7279 -9.5069 -9.5069 -9.4454 -9.4454 -4.7439 -4.7439 -4.1343 -4.1343 -3.3586 -3.3586 -2.9915 -2.9915 -2.8675 -2.8675 -2.4478 -2.4478 -2.1073 -2.1073 -1.9365 -1.9365 -1.2716 -1.2716 -1.0444 -1.0444 -0.8660 -0.8660 -0.7560 -0.7560 -0.3897 -0.3897 -0.1194 -0.1194 0.5531 0.5531 0.8292 0.8292 1.8431 1.8431 2.0786 2.0786 2.5056 2.5056 2.7424 2.7424 2.8175 2.8175 3.1557 3.1557 7.4512 7.4512 8.4600 8.4600 9.2000 9.2000 9.6860 9.6860 10.3686 10.3686 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 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1688-0.3243 ( 5358 PWs) bands (ev): -12.8907 -12.8907 -12.8903 -12.8903 -9.4776 -9.4776 -9.4752 -9.4752 -4.4082 -4.4082 -4.4064 -4.4064 -3.1891 -3.1891 -3.1652 -3.1652 -2.8043 -2.8043 -2.7793 -2.7793 -2.0807 -2.0807 -2.0517 -2.0517 -1.0273 -1.0273 -0.9981 -0.9981 -0.8230 -0.8230 -0.8025 -0.8025 -0.1989 -0.1989 -0.1871 -0.1871 0.5310 0.5310 0.5746 0.5746 2.0454 2.0454 2.0469 2.0469 2.5505 2.5505 2.5645 2.5645 3.1135 3.1135 3.1166 3.1166 7.8255 7.8255 7.8262 7.8262 9.2419 9.2419 9.6018 9.6018 10.5405 10.5405 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 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3377-0.0000 ( 5350 PWs) bands (ev): -13.0842 -13.0842 -12.6751 -12.6751 -9.5000 -9.5000 -9.4519 -9.4519 -4.8643 -4.8643 -4.0907 -4.0907 -3.4891 -3.4891 -2.9140 -2.9140 -2.7429 -2.7429 -2.3202 -2.3202 -1.9626 -1.9626 -1.8817 -1.8817 -1.6619 -1.6619 -1.1473 -1.1473 -0.9688 -0.9688 -0.8219 -0.8219 -0.3604 -0.3604 -0.1797 -0.1797 0.7415 0.7415 0.9538 0.9538 1.9486 1.9486 2.2669 2.2669 2.4944 2.4944 2.5633 2.5633 2.7505 2.7505 3.3064 3.3064 7.4970 7.4970 8.8068 8.8068 9.2000 9.2000 9.7205 9.7205 9.9618 9.9618 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 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3377 0.1621 ( 5349 PWs) bands (ev): -13.0261 -13.0261 -12.7369 -12.7369 -9.4934 -9.4934 -9.4593 -9.4593 -4.7385 -4.7385 -4.1522 -4.1522 -3.4182 -3.4182 -2.9849 -2.9849 -2.8856 -2.8856 -2.5098 -2.5098 -2.1417 -2.1417 -1.9316 -1.9316 -1.2976 -1.2976 -1.0541 -1.0541 -0.8811 -0.8811 -0.7787 -0.7787 -0.3502 -0.3502 -0.2240 -0.2240 0.7430 0.7430 0.8826 0.8826 1.9537 1.9537 2.0913 2.0913 2.5122 2.5122 2.7589 2.7589 2.9448 2.9448 3.2742 3.2742 7.3903 7.3903 8.1388 8.1388 9.1409 9.1409 9.5295 9.5295 10.2457 10.2457 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 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3377-0.3243 ( 5346 PWs) bands (ev): -12.8834 -12.8834 -12.8833 -12.8833 -9.4774 -9.4774 -9.4762 -9.4762 -4.4260 -4.4260 -4.4213 -4.4213 -3.2466 -3.2466 -3.1992 -3.1992 -2.8382 -2.8382 -2.8079 -2.8079 -2.1156 -2.1156 -2.0223 -2.0223 -1.0575 -1.0575 -0.9947 -0.9947 -0.8309 -0.8309 -0.8083 -0.8083 -0.2765 -0.2765 -0.2198 -0.2198 0.7706 0.7706 0.7734 0.7734 1.9396 1.9396 1.9466 1.9466 2.7402 2.7402 2.7762 2.7762 3.1529 3.1529 3.1747 3.1747 7.4684 7.4684 7.5144 7.5144 9.0396 9.0396 9.3208 9.3208 10.5080 10.5080 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 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0000 0.0000 ( 5354 PWs) bands (ev): -13.1107 -13.1107 -12.6375 -12.6375 -9.5280 -9.5280 -9.4339 -9.4339 -4.8806 -4.8806 -4.0863 -4.0863 -3.4112 -3.4112 -2.9731 -2.9731 -2.7140 -2.7140 -2.1699 -2.1699 -1.9284 -1.9284 -1.6870 -1.6870 -1.6465 -1.6465 -1.2570 -1.2570 -0.9739 -0.9739 -0.7816 -0.7816 -0.2550 -0.2550 -0.1568 -0.1568 1.0021 1.0021 1.1821 1.1821 1.3751 1.3751 1.6920 1.6920 1.8390 1.8390 2.6058 2.6058 2.8170 2.8170 3.0621 3.0621 7.8827 7.8827 8.8683 8.8683 8.9852 8.9852 10.0334 10.0334 10.5802 10.5802 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 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0000 0.1621 ( 5356 PWs) bands (ev): -13.0450 -13.0450 -12.7108 -12.7108 -9.5142 -9.5142 -9.4476 -9.4476 -4.7389 -4.7389 -4.1237 -4.1237 -3.3267 -3.3267 -3.0109 -3.0109 -2.8338 -2.8338 -2.3991 -2.3991 -2.0857 -2.0857 -1.9344 -1.9344 -1.2707 -1.2707 -1.0635 -1.0635 -0.8551 -0.8551 -0.6523 -0.6523 -0.3138 -0.3138 -0.1951 -0.1951 0.4344 0.4344 0.8638 0.8638 1.8430 1.8430 1.9455 1.9455 2.1480 2.1480 2.7014 2.7014 2.7851 2.7851 2.8885 2.8885 7.8543 7.8543 8.6166 8.6166 9.1298 9.1298 9.9759 9.9759 10.6895 10.6896 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 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0000-0.3243 ( 5392 PWs) bands (ev): -12.8817 -12.8817 -12.8817 -12.8817 -9.4809 -9.4809 -9.4809 -9.4809 -4.3912 -4.3912 -4.3912 -4.3912 -3.1556 -3.1556 -3.1556 -3.1556 -2.7622 -2.7622 -2.7622 -2.7622 -2.0586 -2.0586 -2.0586 -2.0586 -1.0254 -1.0254 -1.0254 -1.0254 -0.7795 -0.7795 -0.7795 -0.7795 -0.1303 -0.1303 -0.1303 -0.1303 0.3487 0.3487 0.3487 0.3487 2.0867 2.0867 2.0867 2.0867 2.5918 2.5918 2.5918 2.5918 2.7592 2.7592 2.7592 2.7592 8.0555 8.0555 8.0555 8.0555 9.6285 9.6285 9.6285 9.6285 10.9896 10.9896 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 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1688 0.0000 ( 5370 PWs) bands (ev): -13.0979 -13.0979 -12.6472 -12.6472 -9.5173 -9.5173 -9.4303 -9.4303 -4.8792 -4.8792 -4.0902 -4.0902 -3.4575 -3.4575 -2.9639 -2.9639 -2.7235 -2.7235 -2.2480 -2.2480 -1.9614 -1.9614 -1.8100 -1.8100 -1.6491 -1.6491 -1.1939 -1.1939 -0.9469 -0.9469 -0.7764 -0.7764 -0.2678 -0.2678 -0.2462 -0.2462 0.9202 0.9202 1.2733 1.2733 1.4496 1.4496 1.8131 1.8131 2.0664 2.0664 2.7732 2.7732 2.9266 2.9266 2.9731 2.9731 7.7665 7.7665 8.8699 8.8699 8.9316 8.9316 9.8997 9.8997 10.4469 10.4469 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 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1688 0.1621 ( 5346 PWs) bands (ev): -13.0349 -13.0349 -12.7164 -12.7164 -9.5045 -9.5045 -9.4429 -9.4429 -4.7440 -4.7440 -4.1380 -4.1380 -3.3802 -3.3802 -3.0079 -3.0079 -2.8617 -2.8617 -2.4487 -2.4487 -2.1215 -2.1215 -1.9448 -1.9448 -1.2972 -1.2972 -1.0370 -1.0370 -0.8657 -0.8657 -0.7078 -0.7078 -0.3559 -0.3559 -0.2157 -0.2157 0.5875 0.5875 0.8792 0.8792 1.8913 1.8913 2.1654 2.1654 2.2284 2.2284 2.6150 2.6150 2.9281 2.9281 3.0088 3.0088 7.6252 7.6252 8.3986 8.3986 9.0550 9.0550 9.7818 9.7818 10.5824 10.5824 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 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1688-0.3243 ( 5352 PWs) bands (ev): -12.8788 -12.8788 -12.8788 -12.8788 -9.4736 -9.4736 -9.4736 -9.4736 -4.4087 -4.4087 -4.4087 -4.4087 -3.1972 -3.1972 -3.1972 -3.1972 -2.7918 -2.7918 -2.7918 -2.7918 -2.0655 -2.0655 -2.0655 -2.0655 -1.0255 -1.0255 -1.0255 -1.0255 -0.7921 -0.7921 -0.7921 -0.7921 -0.2429 -0.2429 -0.2429 -0.2429 0.5475 0.5475 0.5475 0.5475 2.1008 2.1008 2.1008 2.1008 2.7099 2.7099 2.7099 2.7099 2.8557 2.8557 2.8557 2.8557 7.7426 7.7426 7.7426 7.7426 9.3932 9.3932 9.3932 9.3932 10.8475 10.8475 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 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.3377 0.0000 ( 5370 PWs) bands (ev): -13.0760 -13.0760 -12.6640 -12.6640 -9.4990 -9.4990 -9.4252 -9.4252 -4.8819 -4.8819 -4.1010 -4.1010 -3.5307 -3.5307 -2.9327 -2.9327 -2.7055 -2.7055 -2.3879 -2.3879 -2.0101 -2.0101 -1.9320 -1.9320 -1.6684 -1.6684 -1.1717 -1.1717 -0.9500 -0.9500 -0.7907 -0.7907 -0.3997 -0.3997 -0.2037 -0.2037 0.8246 0.8246 1.3591 1.3591 1.7419 1.7419 2.0939 2.0939 2.4033 2.4033 2.6527 2.6527 2.7295 2.7295 3.4107 3.4107 7.5617 7.5617 8.7334 8.7334 8.9982 8.9982 9.6490 9.6490 10.0927 10.0928 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 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.3377 0.1621 ( 5352 PWs) bands (ev): -13.0177 -13.0177 -12.7264 -12.7264 -9.4881 -9.4881 -9.4359 -9.4359 -4.7551 -4.7551 -4.1617 -4.1617 -3.4644 -3.4644 -3.0049 -3.0049 -2.8890 -2.8890 -2.5393 -2.5393 -2.1640 -2.1640 -1.9540 -1.9540 -1.3337 -1.3337 -1.0094 -1.0094 -0.9163 -0.9163 -0.7780 -0.7780 -0.3901 -0.3901 -0.2660 -0.2660 0.8134 0.8134 0.9659 0.9659 2.0663 2.0663 2.2793 2.2793 2.3514 2.3514 2.7162 2.7162 2.9075 2.9075 3.3370 3.3370 7.2791 7.2791 8.0389 8.0389 8.9710 8.9710 9.4345 9.4345 10.3631 10.3632 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 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.3377-0.3243 ( 5348 PWs) bands (ev): -12.8741 -12.8741 -12.8741 -12.8741 -9.4618 -9.4618 -9.4618 -9.4618 -4.4369 -4.4369 -4.4369 -4.4369 -3.2659 -3.2659 -3.2659 -3.2659 -2.8360 -2.8360 -2.8360 -2.8360 -2.0751 -2.0751 -2.0751 -2.0751 -1.0197 -1.0197 -1.0197 -1.0197 -0.8358 -0.8358 -0.8358 -0.8358 -0.3205 -0.3205 -0.3205 -0.3205 0.7918 0.7918 0.7918 0.7918 2.1117 2.1117 2.1117 2.1117 2.9174 2.9174 2.9174 2.9174 3.0097 3.0097 3.0097 3.0097 7.2915 7.2915 7.2915 7.2915 9.0281 9.0281 9.0281 9.0281 10.6822 10.6822 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 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 5.2815 ev ! total energy = -314.33433128 Ry Harris-Foulkes estimate = -314.33433128 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -94.28754658 Ry hartree contribution = 78.11728145 Ry xc contribution = -100.06345318 Ry ewald contribution = -198.10061296 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file HgH2NCl.save init_run : 2.16s CPU 2.40s WALL ( 1 calls) electrons : 55.87s CPU 58.86s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.62s WALL ( 1 calls) potinit : 0.08s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 47.38s CPU 48.70s WALL ( 9 calls) sum_band : 7.24s CPU 7.90s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.07s WALL ( 10 calls) newd : 1.20s CPU 1.96s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.18s WALL ( 684 calls) cegterg : 45.19s CPU 45.82s WALL ( 324 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.50s WALL ( 324 calls) addusdens : 0.73s CPU 1.32s WALL ( 9 calls) Called by *egterg: h_psi : 28.12s CPU 28.61s WALL ( 1487 calls) s_psi : 2.09s CPU 2.07s WALL ( 1487 calls) g_psi : 0.09s CPU 0.08s WALL ( 1127 calls) cdiaghg : 10.91s CPU 11.13s WALL ( 1451 calls) cegterg:over : 1.95s CPU 1.89s WALL ( 1127 calls) cegterg:upda : 1.51s CPU 1.50s WALL ( 1127 calls) cegterg:last : 0.65s CPU 0.60s WALL ( 359 calls) cdiaghg:chol : 0.63s CPU 0.66s WALL ( 1451 calls) cdiaghg:inve : 0.39s CPU 0.42s WALL ( 1451 calls) cdiaghg:para : 0.68s CPU 0.73s WALL ( 2902 calls) Called by h_psi: h_psi:vloc : 23.52s CPU 23.80s WALL ( 1487 calls) h_psi:vnl : 4.50s CPU 4.70s WALL ( 1487 calls) add_vuspsi : 2.38s CPU 2.40s WALL ( 1487 calls) General routines calbec : 2.85s CPU 2.99s WALL ( 1811 calls) fft : 0.18s CPU 0.17s WALL ( 294 calls) ffts : 0.00s CPU 0.02s WALL ( 76 calls) fftw : 24.79s CPU 25.16s WALL ( 290520 calls) interpolate : 0.05s CPU 0.05s WALL ( 76 calls) Parallel routines fft_scatter : 9.21s CPU 9.51s WALL ( 290890 calls) PWSCF : 1m 2.33s CPU 1m10.40s WALL This run was terminated on: 17: 2:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=