Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:48:23 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 80 43 13 3555 1403 250 Max 81 44 14 3559 1439 256 Sum 2889 1577 493 128035 51057 9123 bravais-lattice index = 14 lattice parameter (alat) = 12.5276 a.u. unit-cell volume = 1293.1839 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 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)= 12.527642 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.149529 celldm(5)= -0.149529 celldm(6)= -0.700942 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.700942 0.713218 0.000000 ) a(3) = ( -0.149529 -0.356609 0.922210 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.982787 0.542176 ) b(2) = ( 0.000000 1.402095 0.542176 ) b(3) = ( 0.000000 0.000000 1.084352 ) PseudoPot. # 1 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 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 B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 70 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2710880), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5421760), wk = 0.0069444 k( 4) = ( 0.0000000 0.2336825 0.0903627), wk = 0.0138889 k( 5) = ( 0.0000000 0.2336825 0.3614506), wk = 0.0138889 k( 6) = ( 0.0000000 0.2336825 -0.4518133), wk = 0.0138889 k( 7) = ( 0.0000000 0.2336825 -0.1807253), wk = 0.0138889 k( 8) = ( 0.0000000 0.4673650 0.1807253), wk = 0.0138889 k( 9) = ( 0.0000000 0.4673650 0.4518133), wk = 0.0138889 k( 10) = ( 0.0000000 0.4673650 -0.3614506), wk = 0.0138889 k( 11) = ( 0.0000000 0.4673650 -0.0903627), wk = 0.0138889 k( 12) = ( 0.0000000 -0.7010475 -0.2710880), wk = 0.0138889 k( 13) = ( 0.0000000 -0.7010475 0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.1637978 0.0903627), wk = 0.0138889 k( 15) = ( 0.1666667 0.1637978 0.3614506), wk = 0.0138889 k( 16) = ( 0.1666667 0.1637978 -0.4518133), wk = 0.0138889 k( 17) = ( 0.1666667 0.1637978 -0.1807253), wk = 0.0138889 k( 18) = ( 0.1666667 0.3974803 0.1807253), wk = 0.0138889 k( 19) = ( 0.1666667 0.3974803 0.4518133), wk = 0.0138889 k( 20) = ( 0.1666667 0.3974803 -0.3614506), wk = 0.0138889 k( 21) = ( 0.1666667 0.3974803 -0.0903627), wk = 0.0138889 k( 22) = ( 0.1666667 0.6311629 0.2710880), wk = 0.0277778 k( 23) = ( 0.1666667 0.6311629 0.5421760), wk = 0.0138889 k( 24) = ( 0.1666667 0.6311629 -0.0000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.5372497 -0.1807253), wk = 0.0138889 k( 26) = ( 0.1666667 -0.5372497 0.0903627), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5372497 -0.7229013), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5372497 -0.4518133), wk = 0.0138889 k( 29) = ( 0.1666667 -0.3035672 -0.0903627), wk = 0.0138889 k( 30) = ( 0.1666667 -0.3035672 0.1807253), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3035672 -0.6325386), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3035672 -0.3614506), wk = 0.0138889 k( 33) = ( 0.1666667 -0.0698847 0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.0698847 0.2710880), wk = 0.0277778 k( 35) = ( 0.1666667 -0.0698847 -0.5421760), wk = 0.0138889 k( 36) = ( 0.3333333 0.3275957 0.1807253), wk = 0.0138889 k( 37) = ( 0.3333333 0.3275957 0.4518133), wk = 0.0138889 k( 38) = ( 0.3333333 0.3275957 -0.3614506), wk = 0.0138889 k( 39) = ( 0.3333333 0.3275957 -0.0903627), wk = 0.0138889 k( 40) = ( 0.3333333 0.5612782 0.2710880), wk = 0.0277778 k( 41) = ( 0.3333333 0.5612782 0.5421760), wk = 0.0138889 k( 42) = ( 0.3333333 0.5612782 -0.0000000), wk = 0.0138889 k( 43) = ( 0.3333333 0.7949607 0.3614506), wk = 0.0138889 k( 44) = ( 0.3333333 0.7949607 0.6325386), wk = 0.0138889 k( 45) = ( 0.3333333 0.7949607 -0.1807253), wk = 0.0138889 k( 46) = ( 0.3333333 0.7949607 0.0903627), wk = 0.0138889 k( 47) = ( 0.3333333 -0.3734518 -0.0903627), wk = 0.0138889 k( 48) = ( 0.3333333 -0.3734518 0.1807253), wk = 0.0138889 k( 49) = ( 0.3333333 -0.3734518 -0.6325386), wk = 0.0138889 k( 50) = ( 0.3333333 -0.3734518 -0.3614506), wk = 0.0138889 k( 51) = ( 0.3333333 -0.1397693 -0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.1397693 0.2710880), wk = 0.0277778 k( 53) = ( 0.3333333 -0.1397693 -0.5421760), wk = 0.0138889 k( 54) = ( 0.3333333 0.0939132 0.0903627), wk = 0.0138889 k( 55) = ( 0.3333333 0.0939132 0.3614506), wk = 0.0138889 k( 56) = ( 0.3333333 0.0939132 -0.4518133), wk = 0.0138889 k( 57) = ( 0.3333333 0.0939132 -0.1807253), wk = 0.0138889 k( 58) = ( -0.5000000 -0.4913935 -0.2710880), wk = 0.0138889 k( 59) = ( -0.5000000 -0.4913935 0.0000000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.2577110 -0.1807253), wk = 0.0138889 k( 61) = ( -0.5000000 -0.2577110 0.0903627), wk = 0.0138889 k( 62) = ( -0.5000000 -0.2577110 -0.7229013), wk = 0.0138889 k( 63) = ( -0.5000000 -0.2577110 -0.4518133), wk = 0.0138889 k( 64) = ( -0.5000000 -0.0240285 -0.0903627), wk = 0.0138889 k( 65) = ( -0.5000000 -0.0240285 0.1807253), wk = 0.0138889 k( 66) = ( -0.5000000 -0.0240285 -0.6325386), wk = 0.0138889 k( 67) = ( -0.5000000 -0.0240285 -0.3614506), wk = 0.0138889 k( 68) = ( -0.5000000 -1.1924410 -0.5421760), wk = 0.0069444 k( 69) = ( -0.5000000 -1.1924410 -0.2710880), wk = 0.0138889 k( 70) = ( -0.5000000 -1.1924410 -1.0843519), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 14) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0138889 k( 15) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0138889 k( 16) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0138889 k( 18) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 19) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0138889 k( 22) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0138889 k( 24) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0138889 k( 30) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0138889 k( 33) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 k( 35) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 36) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0138889 k( 37) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0138889 k( 38) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0138889 k( 39) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0138889 k( 40) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0277778 k( 41) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0138889 k( 42) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0138889 k( 43) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 45) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 48) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0138889 k( 49) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 50) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0138889 k( 51) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 k( 53) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0138889 k( 55) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 57) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0138889 k( 58) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 59) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0138889 k( 61) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0138889 k( 62) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 63) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0138889 k( 64) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0138889 k( 65) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0138889 k( 66) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 67) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0138889 k( 68) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 69) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 70) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 128035 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 51057 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 380, 40) NL pseudopotentials 0.41 Mb ( 190, 140) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3556) G-vector shells 0.01 Mb ( 1636) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 380, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 140, 2, 40) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 31.99746, renormalised to 32.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 30.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.4 secs total energy = -40.15227779 Ry Harris-Foulkes estimate = -74.96026225 Ry estimated scf accuracy < 41.78873099 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 total cpu time spent up to now is 36.3 secs total energy = -33.04853688 Ry Harris-Foulkes estimate = -128.49905027 Ry estimated scf accuracy < 307.84926832 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.0 total cpu time spent up to now is 56.9 secs total energy = -65.52831080 Ry Harris-Foulkes estimate = -67.36635627 Ry estimated scf accuracy < 4.37906104 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 64.7 secs total energy = -65.56304979 Ry Harris-Foulkes estimate = -67.39125325 Ry estimated scf accuracy < 6.97954090 Ry iteration # 5 ecut= 44.00 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 72.2 secs total energy = -66.41524008 Ry Harris-Foulkes estimate = -66.67724770 Ry estimated scf accuracy < 1.43558337 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-03, avg # of iterations = 2.0 total cpu time spent up to now is 78.7 secs total energy = -66.56452864 Ry Harris-Foulkes estimate = -66.59301460 Ry estimated scf accuracy < 0.09476631 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 3.8 total cpu time spent up to now is 86.5 secs total energy = -66.58640791 Ry Harris-Foulkes estimate = -66.60958131 Ry estimated scf accuracy < 0.06472463 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 3.8 total cpu time spent up to now is 93.9 secs total energy = -66.59106300 Ry Harris-Foulkes estimate = -66.59326586 Ry estimated scf accuracy < 0.01984852 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-05, avg # of iterations = 2.8 total cpu time spent up to now is 100.7 secs total energy = -66.59217659 Ry Harris-Foulkes estimate = -66.59585742 Ry estimated scf accuracy < 0.01290720 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 1.5 total cpu time spent up to now is 106.9 secs total energy = -66.59504489 Ry Harris-Foulkes estimate = -66.59848405 Ry estimated scf accuracy < 0.09700708 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 2.0 total cpu time spent up to now is 113.2 secs total energy = -66.59599380 Ry Harris-Foulkes estimate = -66.59670678 Ry estimated scf accuracy < 0.00833601 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 1.1 total cpu time spent up to now is 119.2 secs total energy = -66.59652510 Ry Harris-Foulkes estimate = -66.59671092 Ry estimated scf accuracy < 0.00240184 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-06, avg # of iterations = 1.5 total cpu time spent up to now is 125.4 secs total energy = -66.59658723 Ry Harris-Foulkes estimate = -66.59660505 Ry estimated scf accuracy < 0.00087250 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-06, avg # of iterations = 3.4 total cpu time spent up to now is 132.4 secs total energy = -66.59655883 Ry Harris-Foulkes estimate = -66.59660189 Ry estimated scf accuracy < 0.00076471 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-06, avg # of iterations = 1.2 total cpu time spent up to now is 138.5 secs total energy = -66.59657031 Ry Harris-Foulkes estimate = -66.59657598 Ry estimated scf accuracy < 0.00017028 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-07, avg # of iterations = 1.2 total cpu time spent up to now is 144.6 secs total energy = -66.59656500 Ry Harris-Foulkes estimate = -66.59657199 Ry estimated scf accuracy < 0.00008451 Ry iteration # 17 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 150.6 secs total energy = -66.59656777 Ry Harris-Foulkes estimate = -66.59656807 Ry estimated scf accuracy < 0.00000261 Ry iteration # 18 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-09, avg # of iterations = 4.3 total cpu time spent up to now is 158.3 secs total energy = -66.59656822 Ry Harris-Foulkes estimate = -66.59656830 Ry estimated scf accuracy < 0.00000060 Ry iteration # 19 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 1.8 total cpu time spent up to now is 164.7 secs total energy = -66.59656824 Ry Harris-Foulkes estimate = -66.59656833 Ry estimated scf accuracy < 0.00000080 Ry iteration # 20 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 170.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6403 PWs) bands (ev): -16.6034 -16.6034 -16.0200 -16.0200 -12.1195 -12.1195 -10.3614 -10.3614 -10.3303 -10.3303 -10.0727 -10.0727 -10.0714 -10.0714 -6.1508 -6.1508 -6.1486 -6.1486 -4.8546 -4.8546 -4.1040 -4.1040 -4.1027 -4.1027 -2.2590 -2.2590 -1.7077 -1.7077 -0.9107 -0.9107 -0.9013 -0.9013 -0.6990 -0.6990 1.1922 1.1922 1.1973 1.1973 1.7195 1.7195 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 0.5293 0.5293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2711 ( 6382 PWs) bands (ev): -16.6031 -16.6031 -16.0200 -16.0200 -12.1192 -12.1192 -10.3599 -10.3599 -10.3307 -10.3307 -10.0754 -10.0754 -10.0714 -10.0714 -6.1507 -6.1507 -6.1473 -6.1473 -4.8960 -4.8960 -4.0879 -4.0879 -4.0448 -4.0448 -2.2583 -2.2583 -1.7087 -1.7087 -1.0414 -1.0414 -0.9861 -0.9861 -0.6465 -0.6465 0.9924 0.9924 1.2996 1.2996 1.7177 1.7178 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 0.0232 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5422 ( 6380 PWs) bands (ev): -16.6029 -16.6029 -16.0200 -16.0200 -12.1189 -12.1189 -10.3584 -10.3584 -10.3312 -10.3312 -10.0786 -10.0786 -10.0709 -10.0709 -6.1510 -6.1510 -6.1455 -6.1455 -4.9328 -4.9328 -4.0721 -4.0721 -3.9902 -3.9902 -2.2576 -2.2576 -1.7096 -1.7096 -1.1434 -1.1434 -1.0655 -1.0655 -0.6231 -0.6231 0.8886 0.8886 1.4012 1.4012 1.7160 1.7160 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 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2337 0.0904 ( 6378 PWs) bands (ev): -16.5677 -16.5677 -16.0630 -16.0630 -12.1093 -12.1093 -10.3492 -10.3492 -10.3205 -10.3205 -10.0861 -10.0861 -10.0849 -10.0849 -6.1704 -6.1704 -6.1678 -6.1678 -5.1003 -5.1003 -3.9946 -3.9946 -3.9842 -3.9842 -1.7659 -1.7659 -1.6980 -1.6980 -0.9463 -0.9463 -0.8527 -0.8527 -0.7917 -0.7917 1.0302 1.0302 1.0670 1.0670 1.8669 1.8669 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2337 0.3615 ( 6373 PWs) bands (ev): -16.5674 -16.5674 -16.0631 -16.0631 -12.1090 -12.1090 -10.3470 -10.3470 -10.3214 -10.3214 -10.0895 -10.0895 -10.0847 -10.0847 -6.1831 -6.1831 -6.1626 -6.1626 -5.1055 -5.1055 -3.9798 -3.9798 -3.9514 -3.9514 -1.7625 -1.7625 -1.7063 -1.7063 -1.0978 -1.0978 -0.9361 -0.9361 -0.7245 -0.7245 0.8574 0.8574 1.1197 1.1197 1.9454 1.9454 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 0.8798 0.8798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2337-0.4518 ( 6380 PWs) bands (ev): -16.5673 -16.5673 -16.0632 -16.0632 -12.1089 -12.1089 -10.3464 -10.3464 -10.3217 -10.3217 -10.0906 -10.0906 -10.0845 -10.0845 -6.1867 -6.1867 -6.1610 -6.1610 -5.1069 -5.1069 -3.9740 -3.9740 -3.9445 -3.9445 -1.7615 -1.7615 -1.7087 -1.7087 -1.1258 -1.1258 -0.9617 -0.9617 -0.7149 -0.7149 0.8245 0.8245 1.1333 1.1333 1.9725 1.9725 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 0.7832 0.7832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2337-0.1807 ( 6368 PWs) bands (ev): -16.5676 -16.5676 -16.0630 -16.0630 -12.1093 -12.1093 -10.3486 -10.3486 -10.3207 -10.3207 -10.0868 -10.0868 -10.0850 -10.0850 -6.1734 -6.1734 -6.1668 -6.1668 -5.1017 -5.1017 -3.9925 -3.9925 -3.9736 -3.9736 -1.7650 -1.7650 -1.7001 -1.7001 -1.0006 -1.0006 -0.8699 -0.8699 -0.7656 -0.7656 0.9756 0.9756 1.0777 1.0777 1.8808 1.8808 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 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4674 0.1807 ( 6374 PWs) bands (ev): -16.4681 -16.4681 -16.1774 -16.1774 -12.0887 -12.0887 -10.3221 -10.3221 -10.3037 -10.3037 -10.1126 -10.1126 -10.1115 -10.1115 -6.2227 -6.2227 -6.2017 -6.2017 -5.4364 -5.4364 -3.7697 -3.7697 -3.7622 -3.7622 -1.6501 -1.6501 -1.2310 -1.2310 -0.7320 -0.7320 -0.7183 -0.7183 -0.6859 -0.6859 0.7097 0.7097 0.7856 0.7857 2.1255 2.1255 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 0.9272 0.9272 0.8223 0.8223 0.3005 0.3005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4674 0.4518 ( 6379 PWs) bands (ev): -16.4678 -16.4678 -16.1776 -16.1776 -12.0885 -12.0885 -10.3197 -10.3197 -10.3051 -10.3051 -10.1148 -10.1148 -10.1111 -10.1111 -6.2509 -6.2509 -6.1911 -6.1911 -5.4116 -5.4116 -3.7639 -3.7639 -3.7592 -3.7592 -1.6604 -1.6604 -1.2778 -1.2778 -0.7634 -0.7634 -0.7181 -0.7181 -0.6790 -0.6790 0.6486 0.6486 0.7749 0.7749 2.2424 2.2424 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 0.9922 0.9922 0.8210 0.8210 0.2058 0.2058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4674-0.3615 ( 6382 PWs) bands (ev): -16.4679 -16.4679 -16.1775 -16.1775 -12.0886 -12.0886 -10.3204 -10.3204 -10.3047 -10.3047 -10.1141 -10.1141 -10.1113 -10.1113 -6.2427 -6.2427 -6.1948 -6.1948 -5.4179 -5.4179 -3.7666 -3.7666 -3.7589 -3.7589 -1.6581 -1.6581 -1.2651 -1.2651 -0.7541 -0.7541 -0.7191 -0.7191 -0.6805 -0.6805 0.6644 0.6644 0.7779 0.7779 2.2000 2.2000 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 0.9847 0.9847 0.8313 0.8313 0.2243 0.2243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4674-0.0904 ( 6368 PWs) bands (ev): -16.4682 -16.4682 -16.1774 -16.1774 -12.0888 -12.0888 -10.3227 -10.3227 -10.3033 -10.3033 -10.1124 -10.1124 -10.1111 -10.1111 -6.2198 -6.2198 -6.1995 -6.1995 -5.4436 -5.4436 -3.7693 -3.7693 -3.7650 -3.7650 -1.6466 -1.6466 -1.2185 -1.2185 -0.7300 -0.7300 -0.7111 -0.7111 -0.6893 -0.6893 0.7268 0.7268 0.7882 0.7882 2.1381 2.1381 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 0.9162 0.9162 0.7328 0.7328 0.3549 0.3549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7010-0.2711 ( 6388 PWs) bands (ev): -16.3264 -16.3264 -16.3264 -16.3264 -12.0783 -12.0783 -10.3022 -10.3022 -10.3015 -10.3015 -10.1256 -10.1256 -10.1245 -10.1245 -6.2594 -6.2594 -6.2171 -6.2171 -5.5557 -5.5557 -3.6524 -3.6524 -3.6523 -3.6523 -1.5318 -1.5318 -1.4738 -1.4738 -0.6413 -0.6413 -0.6291 -0.6291 0.1519 0.1519 0.5319 0.5319 0.6218 0.6218 1.5821 1.5821 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 0.0160 0.0160 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7010 0.0000 ( 6365 PWs) bands (ev): -16.3266 -16.3266 -16.3263 -16.3263 -12.0783 -12.0783 -10.3033 -10.3033 -10.3003 -10.3003 -10.1262 -10.1262 -10.1240 -10.1240 -6.2685 -6.2685 -6.2069 -6.2069 -5.5569 -5.5569 -3.6528 -3.6528 -3.6518 -3.6518 -1.5064 -1.5064 -1.4995 -1.4995 -0.6411 -0.6411 -0.6296 -0.6296 0.1518 0.1518 0.5724 0.5724 0.5771 0.5772 1.5776 1.5776 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 0.0157 0.0157 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1638 0.0904 ( 6378 PWs) bands (ev): -16.5677 -16.5677 -16.0630 -16.0630 -12.1093 -12.1093 -10.3492 -10.3492 -10.3205 -10.3205 -10.0861 -10.0861 -10.0849 -10.0849 -6.1704 -6.1704 -6.1678 -6.1678 -5.1003 -5.1003 -3.9946 -3.9946 -3.9842 -3.9842 -1.7659 -1.7659 -1.6980 -1.6980 -0.9463 -0.9463 -0.8527 -0.8527 -0.7917 -0.7917 1.0302 1.0302 1.0670 1.0670 1.8668 1.8669 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1638 0.3615 ( 6373 PWs) bands (ev): -16.5674 -16.5674 -16.0631 -16.0631 -12.1090 -12.1090 -10.3470 -10.3470 -10.3214 -10.3214 -10.0895 -10.0895 -10.0847 -10.0847 -6.1831 -6.1831 -6.1626 -6.1626 -5.1055 -5.1055 -3.9798 -3.9798 -3.9514 -3.9514 -1.7625 -1.7625 -1.7063 -1.7063 -1.0978 -1.0978 -0.9361 -0.9361 -0.7245 -0.7245 0.8574 0.8574 1.1197 1.1197 1.9454 1.9455 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 0.8798 0.8798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1638-0.4518 ( 6380 PWs) bands (ev): -16.5673 -16.5673 -16.0632 -16.0632 -12.1089 -12.1089 -10.3464 -10.3464 -10.3217 -10.3217 -10.0906 -10.0906 -10.0845 -10.0845 -6.1867 -6.1867 -6.1610 -6.1610 -5.1069 -5.1069 -3.9740 -3.9740 -3.9445 -3.9445 -1.7615 -1.7615 -1.7087 -1.7087 -1.1258 -1.1258 -0.9617 -0.9617 -0.7149 -0.7149 0.8245 0.8245 1.1333 1.1333 1.9724 1.9724 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 0.7832 0.7832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1638-0.1807 ( 6368 PWs) bands (ev): -16.5676 -16.5676 -16.0630 -16.0630 -12.1093 -12.1093 -10.3486 -10.3486 -10.3207 -10.3207 -10.0868 -10.0868 -10.0850 -10.0850 -6.1734 -6.1734 -6.1668 -6.1668 -5.1017 -5.1017 -3.9925 -3.9925 -3.9736 -3.9736 -1.7650 -1.7650 -1.7001 -1.7001 -1.0006 -1.0006 -0.8699 -0.8699 -0.7656 -0.7656 0.9756 0.9756 1.0777 1.0777 1.8808 1.8808 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 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3975 0.1807 ( 6365 PWs) bands (ev): -16.4682 -16.4682 -16.1773 -16.1773 -12.0888 -12.0888 -10.3230 -10.3230 -10.3031 -10.3031 -10.1124 -10.1124 -10.1110 -10.1110 -6.2198 -6.2198 -6.1975 -6.1975 -5.4462 -5.4462 -3.7681 -3.7681 -3.7671 -3.7671 -1.6453 -1.6453 -1.2139 -1.2139 -0.7300 -0.7300 -0.7071 -0.7071 -0.6913 -0.6913 0.7332 0.7332 0.7891 0.7891 2.1913 2.1941 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 0.9165 0.9165 0.6701 0.6701 0.3890 0.3890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3975 0.4518 ( 6365 PWs) bands (ev): -16.4679 -16.4679 -16.1775 -16.1775 -12.0888 -12.0888 -10.3207 -10.3207 -10.3045 -10.3045 -10.1147 -10.1147 -10.1098 -10.1098 -6.2654 -6.2654 -6.1864 -6.1864 -5.3949 -5.3949 -3.7607 -3.7607 -3.7586 -3.7586 -1.6699 -1.6699 -1.2958 -1.2958 -0.7692 -0.7692 -0.7057 -0.7057 -0.6878 -0.6878 0.6134 0.6134 0.7741 0.7741 2.3559 2.3559 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 0.9949 0.9949 0.6470 0.6470 0.3305 0.3305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3975-0.3615 ( 6370 PWs) bands (ev): -16.4680 -16.4680 -16.1774 -16.1774 -12.0888 -12.0888 -10.3213 -10.3213 -10.3041 -10.3041 -10.1141 -10.1141 -10.1101 -10.1101 -6.2537 -6.2537 -6.1894 -6.1894 -5.4082 -5.4082 -3.7627 -3.7627 -3.7610 -3.7610 -1.6631 -1.6631 -1.2744 -1.2744 -0.7588 -0.7588 -0.7060 -0.7060 -0.6884 -0.6884 0.6404 0.6404 0.7779 0.7779 2.3121 2.3121 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 0.9892 0.9892 0.6521 0.6521 0.3406 0.3406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3975-0.0904 ( 6367 PWs) bands (ev): -16.4683 -16.4683 -16.1773 -16.1773 -12.0888 -12.0888 -10.3236 -10.3236 -10.3028 -10.3028 -10.1119 -10.1119 -10.1112 -10.1112 -6.2066 -6.2066 -6.2004 -6.2004 -5.4610 -5.4610 -3.7701 -3.7701 -3.7692 -3.7692 -1.6391 -1.6391 -1.1909 -1.1909 -0.7198 -0.7198 -0.7061 -0.7061 -0.6938 -0.6938 0.7771 0.7771 0.7937 0.7937 2.0725 2.0725 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 0.8381 0.8381 0.6539 0.6539 0.4341 0.4341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6312 0.2711 ( 6384 PWs) bands (ev): -16.3266 -16.3266 -16.3263 -16.3263 -12.0783 -12.0783 -10.3031 -10.3031 -10.3005 -10.3005 -10.1261 -10.1261 -10.1241 -10.1241 -6.2665 -6.2665 -6.2092 -6.2092 -5.5566 -5.5566 -3.6528 -3.6528 -3.6519 -3.6519 -1.5177 -1.5177 -1.4881 -1.4881 -0.6412 -0.6412 -0.6295 -0.6295 0.1518 0.1518 0.5528 0.5528 0.5978 0.5978 1.5787 1.5787 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 0.0158 0.0158 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6312 0.5422 ( 6363 PWs) bands (ev): -16.3264 -16.3264 -16.3264 -16.3264 -12.0785 -12.0785 -10.3020 -10.3020 -10.3016 -10.3016 -10.1267 -10.1267 -10.1225 -10.1225 -6.3069 -6.3069 -6.1981 -6.1981 -5.5100 -5.5100 -3.6533 -3.6533 -3.6514 -3.6514 -1.5312 -1.5312 -1.5303 -1.5303 -0.6443 -0.6443 -0.6328 -0.6328 0.1509 0.1509 0.5352 0.5352 0.5372 0.5372 1.5860 1.5860 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 0.0197 0.0197 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.6312-0.0000 ( 6400 PWs) bands (ev): -16.3268 -16.3268 -16.3263 -16.3263 -12.0780 -12.0780 -10.3046 -10.3046 -10.2990 -10.2990 -10.1257 -10.1257 -10.1254 -10.1254 -6.2246 -6.2246 -6.2158 -6.2158 -5.6091 -5.6091 -3.6524 -3.6524 -3.6522 -3.6522 -1.4821 -1.4821 -1.4686 -1.4686 -0.6382 -0.6382 -0.6266 -0.6266 0.1527 0.1527 0.6207 0.6207 0.6232 0.6232 1.5581 1.5581 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 0.0127 0.0127 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5372-0.1807 ( 6382 PWs) bands (ev): -16.4679 -16.4679 -16.1775 -16.1775 -12.0886 -12.0886 -10.3204 -10.3204 -10.3047 -10.3047 -10.1141 -10.1141 -10.1113 -10.1113 -6.2427 -6.2427 -6.1948 -6.1948 -5.4179 -5.4179 -3.7666 -3.7666 -3.7589 -3.7589 -1.6581 -1.6581 -1.2651 -1.2651 -0.7541 -0.7541 -0.7191 -0.7191 -0.6805 -0.6805 0.6644 0.6644 0.7779 0.7779 2.2001 2.2001 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 0.9847 0.9847 0.8308 0.8308 0.2242 0.2242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5372 0.0904 ( 6368 PWs) bands (ev): -16.4680 -16.4680 -16.1775 -16.1775 -12.0888 -12.0888 -10.3211 -10.3211 -10.3043 -10.3043 -10.1141 -10.1141 -10.1104 -10.1104 -6.2507 -6.2507 -6.1909 -6.1909 -5.4107 -5.4107 -3.7644 -3.7644 -3.7597 -3.7597 -1.6618 -1.6618 -1.2719 -1.2719 -0.7576 -0.7576 -0.7100 -0.7100 -0.6857 -0.6857 0.6469 0.6469 0.7778 0.7778 2.2738 2.2738 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 0.9881 0.9881 0.7162 0.7162 0.2973 0.2973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5372-0.7229 ( 6385 PWs) bands (ev): -16.4678 -16.4678 -16.1777 -16.1777 -12.0881 -12.0881 -10.3184 -10.3184 -10.3057 -10.3057 -10.1145 -10.1145 -10.1134 -10.1134 -6.2232 -6.2232 -6.2021 -6.2021 -5.4386 -5.4386 -3.7683 -3.7683 -3.7608 -3.7608 -1.6462 -1.6462 -1.2477 -1.2477 -0.7488 -0.7488 -0.7366 -0.7366 -0.6703 -0.6703 0.7090 0.7090 0.7793 0.7793 2.0980 2.0980 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 0.9776 0.9776 0.9469 0.9469 0.1203 0.1203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5372-0.4518 ( 6377 PWs) bands (ev): -16.4677 -16.4677 -16.1777 -16.1777 -12.0879 -12.0879 -10.3177 -10.3177 -10.3061 -10.3061 -10.1151 -10.1151 -10.1138 -10.1138 -6.2204 -6.2204 -6.2000 -6.2000 -5.4466 -5.4466 -3.7674 -3.7674 -3.7630 -3.7630 -1.6413 -1.6413 -1.2416 -1.2416 -0.7530 -0.7530 -0.7369 -0.7369 -0.6670 -0.6670 0.7248 0.7248 0.7790 0.7790 2.0862 2.0862 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 0.9834 0.9834 0.9478 0.9478 0.0966 0.0966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3036-0.0904 ( 6368 PWs) bands (ev): -16.5675 -16.5675 -16.0630 -16.0630 -12.1091 -12.1091 -10.3478 -10.3478 -10.3211 -10.3211 -10.0881 -10.0881 -10.0849 -10.0849 -6.1782 -6.1782 -6.1648 -6.1648 -5.1036 -5.1036 -3.9869 -3.9869 -3.9618 -3.9618 -1.7638 -1.7638 -1.7031 -1.7031 -1.0542 -1.0542 -0.9021 -0.9021 -0.7414 -0.7414 0.9102 0.9103 1.0994 1.0994 1.9109 1.9109 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 0.9619 0.9619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3036 0.1807 ( 6374 PWs) bands (ev): -16.5674 -16.5674 -16.0631 -16.0631 -12.1089 -12.1089 -10.3471 -10.3471 -10.3213 -10.3213 -10.0883 -10.0883 -10.0860 -10.0860 -6.1763 -6.1763 -6.1664 -6.1664 -5.1044 -5.1044 -3.9930 -3.9930 -3.9560 -3.9560 -1.7645 -1.7645 -1.7033 -1.7033 -1.0694 -1.0694 -0.8834 -0.8834 -0.7524 -0.7524 0.9365 0.9365 1.0694 1.0694 1.8867 1.8868 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 0.9828 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3036-0.6325 ( 6369 PWs) bands (ev): -16.5671 -16.5671 -16.0633 -16.0633 -12.1082 -12.1082 -10.3443 -10.3443 -10.3223 -10.3223 -10.0912 -10.0912 -10.0879 -10.0879 -6.1776 -6.1776 -6.1642 -6.1642 -5.1071 -5.1071 -3.9880 -3.9880 -3.9630 -3.9630 -1.7682 -1.7682 -1.7025 -1.7025 -1.0625 -1.0625 -0.9238 -0.9238 -0.7496 -0.7496 0.9147 0.9147 1.0860 1.0860 1.9013 1.9013 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 0.9788 0.9788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3036-0.3615 ( 6366 PWs) bands (ev): -16.5673 -16.5673 -16.0632 -16.0632 -12.1084 -12.1084 -10.3450 -10.3450 -10.3220 -10.3220 -10.0901 -10.0901 -10.0877 -10.0877 -6.1760 -6.1760 -6.1661 -6.1661 -5.1064 -5.1064 -3.9936 -3.9936 -3.9567 -3.9567 -1.7671 -1.7671 -1.7030 -1.7030 -1.0747 -1.0747 -0.8961 -0.8961 -0.7566 -0.7566 0.9389 0.9389 1.0624 1.0624 1.8852 1.8852 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 0.9872 0.9872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0699 0.0000 ( 6377 PWs) bands (ev): -16.6032 -16.6032 -16.0200 -16.0200 -12.1194 -12.1194 -10.3607 -10.3607 -10.3305 -10.3305 -10.0739 -10.0739 -10.0716 -10.0716 -6.1506 -6.1506 -6.1481 -6.1481 -4.8760 -4.8760 -4.0956 -4.0956 -4.0735 -4.0735 -2.2586 -2.2586 -1.7082 -1.7082 -0.9813 -0.9813 -0.9459 -0.9459 -0.6661 -0.6661 1.0708 1.0708 1.2477 1.2477 1.7186 2.0664 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 0.0908 0.0908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0699 0.2711 ( 6376 PWs) bands (ev): -16.6030 -16.6030 -16.0200 -16.0200 -12.1189 -12.1189 -10.3589 -10.3589 -10.3310 -10.3310 -10.0757 -10.0757 -10.0731 -10.0731 -6.1498 -6.1498 -6.1473 -6.1473 -4.8969 -4.8969 -4.1024 -4.1024 -4.0321 -4.0321 -2.2587 -2.2587 -1.7089 -1.7089 -1.0888 -1.0888 -0.9427 -0.9427 -0.6544 -0.6544 1.0505 1.0505 1.2139 1.2139 1.7171 1.7171 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 0.0406 0.0406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0699-0.5422 ( 6388 PWs) bands (ev): -16.6028 -16.6028 -16.0201 -16.0201 -12.1185 -12.1185 -10.3571 -10.3571 -10.3315 -10.3315 -10.0791 -10.0791 -10.0732 -10.0732 -6.1499 -6.1499 -6.1456 -6.1456 -4.9173 -4.9173 -4.0819 -4.0819 -4.0190 -4.0190 -2.2588 -2.2588 -1.7095 -1.7095 -1.1035 -1.1035 -1.0388 -1.0388 -0.6353 -0.6353 0.9419 0.9419 1.3373 1.3373 1.7156 1.7156 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 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3276 0.1807 ( 6374 PWs) bands (ev): -16.4681 -16.4681 -16.1774 -16.1774 -12.0887 -12.0887 -10.3221 -10.3221 -10.3037 -10.3037 -10.1126 -10.1126 -10.1115 -10.1115 -6.2227 -6.2227 -6.2017 -6.2017 -5.4364 -5.4364 -3.7697 -3.7697 -3.7622 -3.7622 -1.6501 -1.6501 -1.2310 -1.2310 -0.7320 -0.7320 -0.7183 -0.7183 -0.6859 -0.6859 0.7097 0.7097 0.7856 0.7857 2.1254 2.1255 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 0.9272 0.9272 0.8223 0.8223 0.3005 0.3005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3276 0.4518 ( 6379 PWs) bands (ev): -16.4678 -16.4678 -16.1776 -16.1776 -12.0885 -12.0885 -10.3197 -10.3197 -10.3051 -10.3051 -10.1148 -10.1148 -10.1111 -10.1111 -6.2509 -6.2509 -6.1911 -6.1911 -5.4116 -5.4116 -3.7639 -3.7639 -3.7592 -3.7592 -1.6604 -1.6604 -1.2778 -1.2778 -0.7634 -0.7634 -0.7181 -0.7181 -0.6790 -0.6790 0.6486 0.6486 0.7749 0.7749 2.2424 2.2424 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 0.9922 0.9922 0.8210 0.8210 0.2057 0.2057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3276-0.3615 ( 6382 PWs) bands (ev): -16.4679 -16.4679 -16.1775 -16.1775 -12.0886 -12.0886 -10.3204 -10.3204 -10.3047 -10.3047 -10.1141 -10.1141 -10.1113 -10.1113 -6.2427 -6.2427 -6.1948 -6.1948 -5.4179 -5.4179 -3.7666 -3.7666 -3.7589 -3.7589 -1.6581 -1.6581 -1.2651 -1.2651 -0.7541 -0.7541 -0.7191 -0.7191 -0.6805 -0.6805 0.6644 0.6644 0.7779 0.7779 2.2000 2.2001 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 0.9847 0.9847 0.8313 0.8313 0.2242 0.2242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3276-0.0904 ( 6368 PWs) bands (ev): -16.4682 -16.4682 -16.1774 -16.1774 -12.0888 -12.0888 -10.3227 -10.3227 -10.3033 -10.3033 -10.1124 -10.1124 -10.1111 -10.1111 -6.2198 -6.2198 -6.1995 -6.1995 -5.4436 -5.4436 -3.7693 -3.7693 -3.7650 -3.7650 -1.6466 -1.6466 -1.2185 -1.2185 -0.7300 -0.7300 -0.7111 -0.7111 -0.6893 -0.6893 0.7268 0.7268 0.7882 0.7882 2.1381 2.1381 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 0.9162 0.9162 0.7328 0.7328 0.3548 0.3548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5613 0.2711 ( 6384 PWs) bands (ev): -16.3266 -16.3266 -16.3263 -16.3263 -12.0783 -12.0783 -10.3031 -10.3031 -10.3005 -10.3005 -10.1261 -10.1261 -10.1241 -10.1241 -6.2665 -6.2665 -6.2092 -6.2092 -5.5566 -5.5566 -3.6528 -3.6528 -3.6519 -3.6519 -1.5177 -1.5177 -1.4881 -1.4881 -0.6412 -0.6412 -0.6295 -0.6295 0.1518 0.1518 0.5528 0.5528 0.5978 0.5978 1.5787 1.5787 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 0.0158 0.0158 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5613 0.5422 ( 6363 PWs) bands (ev): -16.3264 -16.3264 -16.3264 -16.3264 -12.0785 -12.0785 -10.3020 -10.3020 -10.3016 -10.3016 -10.1267 -10.1267 -10.1225 -10.1225 -6.3069 -6.3069 -6.1981 -6.1981 -5.5100 -5.5100 -3.6533 -3.6533 -3.6514 -3.6514 -1.5312 -1.5312 -1.5303 -1.5303 -0.6443 -0.6443 -0.6328 -0.6328 0.1509 0.1509 0.5352 0.5352 0.5372 0.5372 1.5860 1.5860 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 0.0197 0.0197 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5613-0.0000 ( 6400 PWs) bands (ev): -16.3268 -16.3268 -16.3263 -16.3263 -12.0780 -12.0780 -10.3046 -10.3046 -10.2990 -10.2990 -10.1257 -10.1257 -10.1254 -10.1254 -6.2246 -6.2246 -6.2158 -6.2158 -5.6091 -5.6091 -3.6524 -3.6524 -3.6522 -3.6522 -1.4821 -1.4821 -1.4686 -1.4686 -0.6382 -0.6382 -0.6266 -0.6266 0.1527 0.1527 0.6207 0.6207 0.6232 0.6232 1.5581 1.5581 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 0.0127 0.0127 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7950 0.3615 ( 6376 PWs) bands (ev): -16.4678 -16.4678 -16.1776 -16.1776 -12.0885 -12.0885 -10.3195 -10.3195 -10.3052 -10.3052 -10.1151 -10.1151 -10.1110 -10.1110 -6.2539 -6.2539 -6.1896 -6.1896 -5.4093 -5.4093 -3.7620 -3.7620 -3.7602 -3.7602 -1.6612 -1.6612 -1.2825 -1.2825 -0.7669 -0.7669 -0.7177 -0.7177 -0.6785 -0.6785 0.6429 0.6429 0.7739 0.7739 2.2583 2.2583 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 0.9940 0.9940 0.8163 0.8163 0.1996 0.1996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7950 0.6325 ( 6377 PWs) bands (ev): -16.4679 -16.4679 -16.1776 -16.1776 -12.0887 -12.0887 -10.3202 -10.3202 -10.3048 -10.3048 -10.1150 -10.1150 -10.1100 -10.1100 -6.2654 -6.2654 -6.1865 -6.1865 -5.3952 -5.3952 -3.7606 -3.7606 -3.7584 -3.7584 -1.6694 -1.6694 -1.2979 -1.2979 -0.7714 -0.7714 -0.7094 -0.7094 -0.6846 -0.6846 0.6143 0.6143 0.7730 0.7730 2.3349 2.3349 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 0.9957 0.9957 0.7071 0.7071 0.2798 0.2798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7950-0.1807 ( 6379 PWs) bands (ev): -16.4677 -16.4677 -16.1777 -16.1777 -12.0879 -12.0879 -10.3174 -10.3174 -10.3063 -10.3063 -10.1153 -10.1153 -10.1139 -10.1139 -6.2205 -6.2205 -6.1981 -6.1981 -5.4496 -5.4496 -3.7660 -3.7660 -3.7650 -3.7650 -1.6394 -1.6394 -1.2394 -1.2394 -0.7554 -0.7554 -0.7361 -0.7361 -0.6658 -0.6658 0.7308 0.7308 0.7784 0.7784 2.0855 2.0855 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 0.9861 0.9861 0.9452 0.9452 0.0892 0.0892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7950 0.0904 ( 6387 PWs) bands (ev): -16.4677 -16.4677 -16.1777 -16.1777 -12.0876 -12.0876 -10.3166 -10.3166 -10.3067 -10.3067 -10.1155 -10.1155 -10.1148 -10.1148 -6.2074 -6.2074 -6.2012 -6.2012 -5.4653 -5.4653 -3.7674 -3.7674 -3.7666 -3.7666 -1.6316 -1.6316 -1.2232 -1.2232 -0.7528 -0.7528 -0.7412 -0.7412 -0.6614 -0.6614 0.7675 0.7675 0.7811 0.7811 2.0278 2.0278 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 0.9832 0.9832 0.9615 0.9615 0.0662 0.0662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3735-0.0904 ( 6380 PWs) bands (ev): -16.5673 -16.5673 -16.0632 -16.0632 -12.1089 -12.1089 -10.3464 -10.3464 -10.3217 -10.3217 -10.0906 -10.0906 -10.0845 -10.0845 -6.1867 -6.1867 -6.1610 -6.1610 -5.1069 -5.1069 -3.9740 -3.9740 -3.9445 -3.9445 -1.7615 -1.7615 -1.7087 -1.7087 -1.1258 -1.1258 -0.9617 -0.9617 -0.7148 -0.7148 0.8245 0.8245 1.1333 1.1333 1.9724 1.9724 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 0.7826 0.7826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3735 0.1807 ( 6376 PWs) bands (ev): -16.5673 -16.5673 -16.0632 -16.0632 -12.1086 -12.1086 -10.3455 -10.3455 -10.3219 -10.3219 -10.0908 -10.0908 -10.0859 -10.0859 -6.1828 -6.1828 -6.1624 -6.1624 -5.1069 -5.1069 -3.9803 -3.9803 -3.9520 -3.9520 -1.7644 -1.7644 -1.7061 -1.7061 -1.1008 -1.1008 -0.9453 -0.9453 -0.7281 -0.7281 0.8608 0.8608 1.1138 1.1138 1.9396 1.9396 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 0.9052 0.9052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3735-0.6325 ( 6369 PWs) bands (ev): -16.5670 -16.5670 -16.0633 -16.0633 -12.1074 -12.1074 -10.3421 -10.3421 -10.3229 -10.3229 -10.0921 -10.0921 -10.0909 -10.0909 -6.1692 -6.1692 -6.1666 -6.1666 -5.1074 -5.1074 -3.9968 -3.9968 -3.9864 -3.9864 -1.7744 -1.7744 -1.6967 -1.6967 -0.9679 -0.9679 -0.8980 -0.8980 -0.8040 -0.8040 1.0169 1.0169 1.0412 1.0412 1.8525 1.8525 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3735-0.3615 ( 6372 PWs) bands (ev): -16.5671 -16.5671 -16.0633 -16.0633 -12.1078 -12.1078 -10.3430 -10.3430 -10.3226 -10.3226 -10.0916 -10.0916 -10.0898 -10.0898 -6.1724 -6.1724 -6.1659 -6.1659 -5.1073 -5.1073 -3.9942 -3.9942 -3.9754 -3.9754 -1.7718 -1.7718 -1.6991 -1.6991 -1.0157 -1.0157 -0.9050 -0.9050 -0.7770 -0.7770 0.9741 0.9741 1.0575 1.0575 1.8702 1.8702 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 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1398-0.0000 ( 6368 PWs) bands (ev): -16.6030 -16.6030 -16.0199 -16.0199 -12.1191 -12.1191 -10.3592 -10.3592 -10.3309 -10.3309 -10.0770 -10.0770 -10.0711 -10.0711 -6.1508 -6.1508 -6.1464 -6.1464 -4.9149 -4.9149 -4.0800 -4.0800 -4.0171 -4.0171 -2.2579 -2.2579 -1.7091 -1.7091 -1.0946 -1.0946 -1.0260 -1.0260 -0.6330 -0.6330 0.9344 0.9344 1.3507 1.3507 1.7169 1.7169 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 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1398 0.2711 ( 6352 PWs) bands (ev): -16.6028 -16.6028 -16.0200 -16.0200 -12.1183 -12.1183 -10.3568 -10.3568 -10.3315 -10.3315 -10.0778 -10.0778 -10.0751 -10.0751 -6.1489 -6.1489 -6.1464 -6.1464 -4.8993 -4.8993 -4.1041 -4.1041 -4.0340 -4.0340 -2.2595 -2.2595 -1.7092 -1.7092 -1.0988 -1.0988 -0.9561 -0.9561 -0.6554 -0.6554 1.0549 1.0549 1.2058 1.2058 1.7159 1.7159 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 0.0436 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1398-0.5422 ( 6364 PWs) bands (ev): -16.6026 -16.6026 -16.0201 -16.0201 -12.1175 -12.1175 -10.3544 -10.3544 -10.3320 -10.3320 -10.0800 -10.0800 -10.0777 -10.0777 -6.1480 -6.1480 -6.1454 -6.1454 -4.8834 -4.8834 -4.1009 -4.1009 -4.0789 -4.0789 -2.2611 -2.2611 -1.7092 -1.7092 -1.0149 -1.0149 -0.9863 -0.9863 -0.6674 -0.6674 1.0725 1.0725 1.2154 1.2154 1.7148 1.7148 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 0.0995 0.0995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0939 0.0904 ( 6368 PWs) bands (ev): -16.5675 -16.5675 -16.0630 -16.0630 -12.1091 -12.1091 -10.3478 -10.3478 -10.3211 -10.3211 -10.0881 -10.0881 -10.0849 -10.0849 -6.1782 -6.1782 -6.1648 -6.1648 -5.1036 -5.1036 -3.9869 -3.9869 -3.9618 -3.9618 -1.7638 -1.7638 -1.7031 -1.7031 -1.0542 -1.0542 -0.9021 -0.9021 -0.7414 -0.7414 0.9102 0.9103 1.0994 1.0994 1.9109 1.9109 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 0.9619 0.9619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0939 0.3615 ( 6366 PWs) bands (ev): -16.5673 -16.5673 -16.0632 -16.0632 -12.1084 -12.1084 -10.3450 -10.3450 -10.3220 -10.3220 -10.0901 -10.0901 -10.0877 -10.0877 -6.1760 -6.1760 -6.1661 -6.1661 -5.1064 -5.1064 -3.9936 -3.9936 -3.9567 -3.9567 -1.7671 -1.7671 -1.7030 -1.7030 -1.0747 -1.0747 -0.8961 -0.8961 -0.7566 -0.7566 0.9389 0.9389 1.0624 1.0624 1.8852 1.8852 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 0.9872 0.9872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0939-0.4518 ( 6369 PWs) bands (ev): -16.5671 -16.5671 -16.0633 -16.0633 -12.1082 -12.1082 -10.3443 -10.3443 -10.3223 -10.3223 -10.0912 -10.0912 -10.0879 -10.0879 -6.1776 -6.1776 -6.1642 -6.1642 -5.1071 -5.1071 -3.9880 -3.9880 -3.9630 -3.9630 -1.7682 -1.7682 -1.7025 -1.7025 -1.0625 -1.0625 -0.9238 -0.9238 -0.7496 -0.7496 0.9147 0.9148 1.0860 1.0860 1.9013 1.9013 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 0.9788 0.9788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0939-0.1807 ( 6374 PWs) bands (ev): -16.5674 -16.5674 -16.0631 -16.0631 -12.1089 -12.1089 -10.3471 -10.3471 -10.3213 -10.3213 -10.0883 -10.0883 -10.0860 -10.0860 -6.1763 -6.1763 -6.1664 -6.1664 -5.1044 -5.1044 -3.9930 -3.9930 -3.9560 -3.9560 -1.7645 -1.7645 -1.7033 -1.7033 -1.0694 -1.0694 -0.8834 -0.8834 -0.7524 -0.7524 0.9365 0.9365 1.0694 1.0694 1.8867 1.8868 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 0.9828 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4914-0.2711 ( 6388 PWs) bands (ev): -16.3264 -16.3264 -16.3264 -16.3264 -12.0783 -12.0783 -10.3022 -10.3022 -10.3015 -10.3015 -10.1256 -10.1256 -10.1245 -10.1245 -6.2594 -6.2594 -6.2171 -6.2171 -5.5557 -5.5557 -3.6524 -3.6524 -3.6523 -3.6523 -1.5318 -1.5318 -1.4738 -1.4738 -0.6413 -0.6413 -0.6291 -0.6291 0.1519 0.1519 0.5319 0.5319 0.6218 0.6218 1.5821 1.5822 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 0.0160 0.0160 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4914 0.0000 ( 6365 PWs) bands (ev): -16.3266 -16.3266 -16.3263 -16.3263 -12.0783 -12.0783 -10.3033 -10.3033 -10.3003 -10.3003 -10.1262 -10.1262 -10.1240 -10.1240 -6.2685 -6.2685 -6.2069 -6.2069 -5.5569 -5.5569 -3.6528 -3.6528 -3.6518 -3.6518 -1.5064 -1.5064 -1.4995 -1.4995 -0.6411 -0.6411 -0.6296 -0.6296 0.1518 0.1518 0.5724 0.5724 0.5772 0.5772 1.5776 1.5776 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 0.0157 0.0157 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2577-0.1807 ( 6382 PWs) bands (ev): -16.4679 -16.4679 -16.1775 -16.1775 -12.0886 -12.0886 -10.3204 -10.3204 -10.3047 -10.3047 -10.1141 -10.1141 -10.1113 -10.1113 -6.2427 -6.2427 -6.1948 -6.1948 -5.4179 -5.4179 -3.7666 -3.7666 -3.7589 -3.7589 -1.6581 -1.6581 -1.2651 -1.2651 -0.7541 -0.7541 -0.7191 -0.7191 -0.6805 -0.6805 0.6644 0.6644 0.7779 0.7779 2.2000 2.2000 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 0.9847 0.9847 0.8308 0.8308 0.2242 0.2242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2577 0.0904 ( 6368 PWs) bands (ev): -16.4680 -16.4680 -16.1775 -16.1775 -12.0888 -12.0888 -10.3211 -10.3211 -10.3043 -10.3043 -10.1141 -10.1141 -10.1104 -10.1104 -6.2507 -6.2507 -6.1909 -6.1909 -5.4107 -5.4107 -3.7644 -3.7644 -3.7597 -3.7597 -1.6618 -1.6618 -1.2719 -1.2719 -0.7576 -0.7576 -0.7100 -0.7100 -0.6857 -0.6857 0.6469 0.6469 0.7778 0.7778 2.2738 2.2738 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 0.9881 0.9881 0.7162 0.7162 0.2973 0.2973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2577-0.7229 ( 6385 PWs) bands (ev): -16.4678 -16.4678 -16.1777 -16.1777 -12.0881 -12.0881 -10.3184 -10.3184 -10.3057 -10.3057 -10.1145 -10.1145 -10.1134 -10.1134 -6.2232 -6.2232 -6.2021 -6.2021 -5.4386 -5.4386 -3.7683 -3.7683 -3.7608 -3.7608 -1.6462 -1.6462 -1.2477 -1.2477 -0.7488 -0.7488 -0.7366 -0.7366 -0.6703 -0.6703 0.7090 0.7090 0.7793 0.7793 2.0980 2.0980 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 0.9776 0.9776 0.9469 0.9469 0.1203 0.1203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2577-0.4518 ( 6377 PWs) bands (ev): -16.4677 -16.4677 -16.1777 -16.1777 -12.0879 -12.0879 -10.3177 -10.3177 -10.3061 -10.3061 -10.1151 -10.1151 -10.1138 -10.1138 -6.2204 -6.2204 -6.2000 -6.2000 -5.4466 -5.4466 -3.7674 -3.7674 -3.7630 -3.7630 -1.6413 -1.6413 -1.2416 -1.2416 -0.7530 -0.7530 -0.7369 -0.7369 -0.6670 -0.6670 0.7248 0.7248 0.7790 0.7790 2.0862 2.0862 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 0.9834 0.9834 0.9478 0.9478 0.0966 0.0966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0240-0.0904 ( 6380 PWs) bands (ev): -16.5673 -16.5673 -16.0632 -16.0632 -12.1089 -12.1089 -10.3464 -10.3464 -10.3217 -10.3217 -10.0906 -10.0906 -10.0845 -10.0845 -6.1867 -6.1867 -6.1610 -6.1610 -5.1069 -5.1069 -3.9740 -3.9740 -3.9445 -3.9445 -1.7615 -1.7615 -1.7087 -1.7087 -1.1258 -1.1258 -0.9617 -0.9617 -0.7148 -0.7148 0.8245 0.8245 1.1333 1.1333 1.9724 1.9725 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 0.7826 0.7826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0240 0.1807 ( 6376 PWs) bands (ev): -16.5673 -16.5673 -16.0632 -16.0632 -12.1086 -12.1086 -10.3455 -10.3455 -10.3219 -10.3219 -10.0908 -10.0908 -10.0859 -10.0859 -6.1828 -6.1828 -6.1624 -6.1624 -5.1069 -5.1069 -3.9803 -3.9803 -3.9520 -3.9520 -1.7644 -1.7644 -1.7061 -1.7061 -1.1008 -1.1008 -0.9453 -0.9453 -0.7281 -0.7281 0.8608 0.8608 1.1138 1.1138 1.9396 1.9396 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 0.9052 0.9052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0240-0.6325 ( 6369 PWs) bands (ev): -16.5670 -16.5670 -16.0633 -16.0633 -12.1074 -12.1074 -10.3421 -10.3421 -10.3229 -10.3229 -10.0921 -10.0921 -10.0909 -10.0909 -6.1692 -6.1692 -6.1666 -6.1666 -5.1074 -5.1074 -3.9968 -3.9968 -3.9864 -3.9864 -1.7744 -1.7744 -1.6967 -1.6967 -0.9679 -0.9679 -0.8980 -0.8980 -0.8040 -0.8040 1.0169 1.0169 1.0412 1.0412 1.8525 1.8525 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0240-0.3615 ( 6372 PWs) bands (ev): -16.5671 -16.5671 -16.0633 -16.0633 -12.1078 -12.1078 -10.3430 -10.3430 -10.3226 -10.3226 -10.0916 -10.0916 -10.0898 -10.0898 -6.1724 -6.1724 -6.1659 -6.1659 -5.1073 -5.1073 -3.9942 -3.9942 -3.9754 -3.9754 -1.7718 -1.7718 -1.6991 -1.6991 -1.0157 -1.0157 -0.9050 -0.9050 -0.7770 -0.7770 0.9741 0.9741 1.0575 1.0575 1.8702 1.8702 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 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1924-0.5422 ( 6380 PWs) bands (ev): -16.6029 -16.6029 -16.0200 -16.0200 -12.1189 -12.1189 -10.3584 -10.3584 -10.3312 -10.3312 -10.0786 -10.0786 -10.0709 -10.0709 -6.1510 -6.1510 -6.1455 -6.1455 -4.9328 -4.9328 -4.0721 -4.0721 -3.9902 -3.9902 -2.2576 -2.2576 -1.7096 -1.7096 -1.1433 -1.1433 -1.0655 -1.0655 -0.6231 -0.6231 0.8886 0.8886 1.4012 1.4012 1.7160 1.7160 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 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1924-0.2711 ( 6372 PWs) bands (ev): -16.6027 -16.6027 -16.0201 -16.0201 -12.1180 -12.1180 -10.3557 -10.3557 -10.3317 -10.3317 -10.0795 -10.0795 -10.0754 -10.0754 -6.1489 -6.1489 -6.1456 -6.1456 -4.9009 -4.9009 -4.0915 -4.0915 -4.0486 -4.0486 -2.2600 -2.2600 -1.7093 -1.7093 -1.0610 -1.0610 -1.0125 -1.0125 -0.6497 -0.6497 1.0024 1.0024 1.2756 1.2756 1.7152 1.7152 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 0.0291 0.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.1924-1.0844 ( 6342 PWs) bands (ev): -16.6024 -16.6024 -16.0201 -16.0201 -12.1170 -12.1170 -10.3530 -10.3530 -10.3323 -10.3323 -10.0809 -10.0809 -10.0796 -10.0796 -6.1473 -6.1473 -6.1451 -6.1451 -4.8648 -4.8648 -4.1109 -4.1109 -4.1096 -4.1096 -2.2623 -2.2623 -1.7091 -1.7091 -0.9658 -0.9658 -0.9569 -0.9569 -0.6911 -0.6911 1.1538 1.1538 1.1592 1.1592 1.7145 1.7145 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 0.3863 0.3863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.6974 ev ! total energy = -66.59656829 Ry Harris-Foulkes estimate = -66.59656829 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -120.34605119 Ry hartree contribution = 70.33372079 Ry xc contribution = -35.76449419 Ry ewald contribution = 19.18122229 Ry smearing contrib. (-TS) = -0.00096598 Ry convergence has been achieved in 20 iterations Writing output data file B9N.save init_run : 4.61s CPU 4.73s WALL ( 1 calls) electrons : 162.98s CPU 165.27s WALL ( 1 calls) Called by init_run: wfcinit : 4.34s CPU 4.41s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 140.50s CPU 142.57s WALL ( 20 calls) sum_band : 21.78s CPU 21.97s WALL ( 20 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.14s CPU 0.13s WALL ( 21 calls) newd : 0.34s CPU 0.36s WALL ( 21 calls) mix_rho : 0.11s CPU 0.11s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.38s WALL ( 2870 calls) cegterg : 136.02s CPU 137.44s WALL ( 1400 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.05s WALL ( 1400 calls) addusdens : 0.34s CPU 0.34s WALL ( 20 calls) Called by *egterg: h_psi : 103.67s CPU 104.87s WALL ( 5627 calls) s_psi : 3.25s CPU 3.13s WALL ( 5627 calls) g_psi : 0.24s CPU 0.22s WALL ( 4157 calls) cdiaghg : 20.38s CPU 20.81s WALL ( 5557 calls) cegterg:over : 3.49s CPU 3.44s WALL ( 4157 calls) cegterg:upda : 3.17s CPU 3.13s WALL ( 4157 calls) cegterg:last : 1.72s CPU 1.67s WALL ( 1648 calls) cdiaghg:chol : 1.22s CPU 1.29s WALL ( 5557 calls) cdiaghg:inve : 0.42s CPU 0.47s WALL ( 5557 calls) cdiaghg:para : 1.38s CPU 1.34s WALL ( 11114 calls) Called by h_psi: h_psi:vloc : 94.79s CPU 95.76s WALL ( 5627 calls) h_psi:vnl : 8.52s CPU 8.78s WALL ( 5627 calls) add_vuspsi : 3.48s CPU 3.54s WALL ( 5627 calls) General routines calbec : 6.50s CPU 6.79s WALL ( 7027 calls) fft : 0.24s CPU 0.26s WALL ( 635 calls) ffts : 0.05s CPU 0.05s WALL ( 164 calls) fftw : 104.73s CPU 105.75s WALL ( 737188 calls) interpolate : 0.13s CPU 0.12s WALL ( 164 calls) Parallel routines fft_scatter : 30.06s CPU 30.13s WALL ( 737987 calls) PWSCF : 2m51.24s CPU 2m55.81s WALL This run was terminated on: 13:51:19 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=