Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:44: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 128 50 15 3362 834 142 Max 129 51 16 3365 847 144 Sum 4629 1829 557 121071 30333 5157 bravais-lattice index = 14 lattice parameter (alat) = 11.9351 a.u. unit-cell volume = 796.0772 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 433.0000 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)= 11.935129 celldm(2)= 1.000000 celldm(3)= 0.497641 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.338599 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.338599 0.940931 0.000000 ) a(3) = ( 0.000000 0.000000 0.497641 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.359855 -0.000000 ) b(2) = ( 0.000000 1.062777 -0.000000 ) b(3) = ( 0.000000 0.000000 2.009481 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( 0 0 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 ) ( 0 0 -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= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2511851), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.5023702), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.7535554), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -1.0047405), wk = 0.0078125 k( 6) = ( 0.0000000 0.2656943 -0.0000000), wk = 0.0156250 k( 7) = ( 0.0000000 0.2656943 0.2511851), wk = 0.0312500 k( 8) = ( 0.0000000 0.2656943 0.5023702), wk = 0.0312500 k( 9) = ( 0.0000000 0.2656943 0.7535554), wk = 0.0312500 k( 10) = ( 0.0000000 0.2656943 -1.0047405), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5313886 0.0000000), wk = 0.0078125 k( 12) = ( 0.0000000 -0.5313886 0.2511851), wk = 0.0156250 k( 13) = ( 0.0000000 -0.5313886 0.5023702), wk = 0.0156250 k( 14) = ( 0.0000000 -0.5313886 0.7535554), wk = 0.0156250 k( 15) = ( 0.0000000 -0.5313886 -1.0047405), wk = 0.0078125 k( 16) = ( 0.2500000 0.0899637 -0.0000000), wk = 0.0156250 k( 17) = ( 0.2500000 0.0899637 0.2511851), wk = 0.0312500 k( 18) = ( 0.2500000 0.0899637 0.5023702), wk = 0.0312500 k( 19) = ( 0.2500000 0.0899637 0.7535554), wk = 0.0312500 k( 20) = ( 0.2500000 0.0899637 -1.0047405), wk = 0.0156250 k( 21) = ( 0.2500000 0.3556580 -0.0000000), wk = 0.0156250 k( 22) = ( 0.2500000 0.3556580 0.2511851), wk = 0.0312500 k( 23) = ( 0.2500000 0.3556580 0.5023702), wk = 0.0312500 k( 24) = ( 0.2500000 0.3556580 0.7535554), wk = 0.0312500 k( 25) = ( 0.2500000 0.3556580 -1.0047405), wk = 0.0156250 k( 26) = ( 0.2500000 -0.4414249 0.0000000), wk = 0.0156250 k( 27) = ( 0.2500000 -0.4414249 0.2511851), wk = 0.0312500 k( 28) = ( 0.2500000 -0.4414249 0.5023702), wk = 0.0312500 k( 29) = ( 0.2500000 -0.4414249 0.7535554), wk = 0.0312500 k( 30) = ( 0.2500000 -0.4414249 -1.0047405), wk = 0.0156250 k( 31) = ( 0.2500000 -0.1757306 -0.0000000), wk = 0.0156250 k( 32) = ( 0.2500000 -0.1757306 0.2511851), wk = 0.0312500 k( 33) = ( 0.2500000 -0.1757306 0.5023702), wk = 0.0312500 k( 34) = ( 0.2500000 -0.1757306 0.7535554), wk = 0.0312500 k( 35) = ( 0.2500000 -0.1757306 -1.0047405), wk = 0.0156250 k( 36) = ( -0.5000000 -0.1799274 0.0000000), wk = 0.0078125 k( 37) = ( -0.5000000 -0.1799274 0.2511851), wk = 0.0156250 k( 38) = ( -0.5000000 -0.1799274 0.5023702), wk = 0.0156250 k( 39) = ( -0.5000000 -0.1799274 0.7535554), wk = 0.0156250 k( 40) = ( -0.5000000 -0.1799274 -1.0047405), wk = 0.0078125 k( 41) = ( -0.5000000 0.0857669 0.0000000), wk = 0.0156250 k( 42) = ( -0.5000000 0.0857669 0.2511851), wk = 0.0312500 k( 43) = ( -0.5000000 0.0857669 0.5023702), wk = 0.0312500 k( 44) = ( -0.5000000 0.0857669 0.7535554), wk = 0.0312500 k( 45) = ( -0.5000000 0.0857669 -1.0047405), wk = 0.0156250 k( 46) = ( -0.5000000 -0.7113161 0.0000000), wk = 0.0078125 k( 47) = ( -0.5000000 -0.7113161 0.2511851), wk = 0.0156250 k( 48) = ( -0.5000000 -0.7113161 0.5023702), wk = 0.0156250 k( 49) = ( -0.5000000 -0.7113161 0.7535554), wk = 0.0156250 k( 50) = ( -0.5000000 -0.7113161 -1.0047405), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0312500 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0312500 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0156250 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0156250 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 16) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k( 17) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0312500 k( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0312500 k( 20) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k( 21) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0156250 k( 22) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0312500 k( 23) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 24) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0312500 k( 25) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k( 26) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 27) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0312500 k( 28) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 29) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0312500 k( 30) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k( 31) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k( 32) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0312500 k( 33) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 34) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0312500 k( 35) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k( 36) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0078125 k( 37) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0156250 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k( 39) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0156250 k( 40) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0078125 k( 41) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0156250 k( 42) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0312500 k( 43) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 44) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0312500 k( 45) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k( 46) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 47) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0156250 k( 48) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 49) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0156250 k( 50) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 Dense grid: 121071 G-vectors FFT dimensions: ( 80, 80, 40) Smooth grid: 30333 G-vectors FFT dimensions: ( 50, 50, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 224, 50) NL pseudopotentials 0.23 Mb ( 112, 136) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3364) G-vector shells 0.01 Mb ( 1694) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 224, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 136, 2, 50) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 41.99940, renormalised to 42.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 63.0 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 3.0 total cpu time spent up to now is 14.2 secs total energy = -294.64960853 Ry Harris-Foulkes estimate = -294.75191132 Ry estimated scf accuracy < 0.16090623 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 2.4 total cpu time spent up to now is 19.8 secs total energy = -294.66399951 Ry Harris-Foulkes estimate = -294.73084510 Ry estimated scf accuracy < 0.12204368 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 3.0 total cpu time spent up to now is 24.8 secs total energy = -294.59985051 Ry Harris-Foulkes estimate = -294.84064116 Ry estimated scf accuracy < 2.49107924 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-04, avg # of iterations = 2.1 total cpu time spent up to now is 29.3 secs total energy = -294.70659129 Ry Harris-Foulkes estimate = -294.70686927 Ry estimated scf accuracy < 0.00099950 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-06, avg # of iterations = 5.1 total cpu time spent up to now is 38.3 secs total energy = -294.70790556 Ry Harris-Foulkes estimate = -294.70828705 Ry estimated scf accuracy < 0.00099331 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 3.1 total cpu time spent up to now is 43.3 secs total energy = -294.70701067 Ry Harris-Foulkes estimate = -294.70916180 Ry estimated scf accuracy < 0.02975879 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 2.3 total cpu time spent up to now is 47.7 secs total energy = -294.70806222 Ry Harris-Foulkes estimate = -294.70813760 Ry estimated scf accuracy < 0.00034280 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-07, avg # of iterations = 1.5 total cpu time spent up to now is 51.8 secs total energy = -294.70810082 Ry Harris-Foulkes estimate = -294.70811932 Ry estimated scf accuracy < 0.00006244 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 4.0 total cpu time spent up to now is 57.9 secs total energy = -294.70812090 Ry Harris-Foulkes estimate = -294.70812329 Ry estimated scf accuracy < 0.00000708 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 3.0 total cpu time spent up to now is 63.5 secs total energy = -294.70812219 Ry Harris-Foulkes estimate = -294.70812250 Ry estimated scf accuracy < 0.00000167 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-09, avg # of iterations = 3.5 total cpu time spent up to now is 68.5 secs total energy = -294.70812243 Ry Harris-Foulkes estimate = -294.70812245 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 4.9 total cpu time spent up to now is 76.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3787 PWs) bands (ev): -0.8434 -0.8434 -0.4911 -0.4911 0.6849 0.6849 1.1735 1.1735 1.1883 1.1883 1.5920 1.5920 3.0087 3.0087 3.4034 3.4034 3.4985 3.4985 4.0236 4.0236 4.1731 4.1731 4.2923 4.2923 5.3260 5.3260 5.4364 5.4364 5.5904 5.5904 5.6940 5.6940 5.8092 5.8092 5.9607 5.9607 6.2888 6.2888 6.4229 6.4229 6.6185 6.6185 6.9174 6.9174 7.0577 7.0577 7.0894 7.0894 7.7220 7.7220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.1278 0.1278 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 0.2512 ( 3793 PWs) bands (ev): -0.7301 -0.7301 -0.4874 -0.4874 0.8846 0.8846 1.2174 1.2174 1.2380 1.2380 1.4975 1.4975 3.2350 3.2350 3.6690 3.6690 3.7264 3.7264 4.1096 4.1096 4.2200 4.2200 4.3134 4.3134 5.2117 5.2117 5.2627 5.2627 5.5195 5.5195 5.5836 5.5836 5.6755 5.6755 5.7619 5.7619 6.0640 6.0640 6.1005 6.1005 6.3324 6.3324 7.0309 7.0309 7.6290 7.6290 7.7232 7.7232 7.8571 7.8571 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 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5024 ( 3794 PWs) bands (ev): -0.5760 -0.5760 -0.4865 -0.4865 1.1914 1.1914 1.2842 1.2842 1.3216 1.3216 1.8120 1.8120 3.7551 3.7551 4.1358 4.1358 4.1606 4.1606 4.2515 4.2515 4.2607 4.2607 4.3275 4.3275 4.9590 4.9590 5.1522 5.1522 5.2731 5.2731 5.5293 5.5293 5.6046 5.6046 5.6746 5.6746 5.8567 5.8567 5.9392 5.9392 6.1207 6.1207 7.1120 7.1120 7.8640 7.8640 8.8787 8.8787 8.9566 8.9566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7536 ( 3804 PWs) bands (ev): -0.5620 -0.5620 -0.4981 -0.4981 1.1173 1.1173 1.3930 1.3930 1.4095 1.4095 3.0821 3.0821 4.0208 4.0208 4.1171 4.1171 4.1556 4.1556 4.2059 4.2059 4.2732 4.2732 4.3320 4.3320 4.9069 4.9069 5.2235 5.2235 5.3278 5.3278 5.4283 5.4283 5.7500 5.7500 5.8147 5.8147 5.9247 5.9247 6.2492 6.2492 6.3562 6.3562 7.5867 7.5867 8.6210 8.6210 8.9607 8.9607 10.3652 10.3652 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 0.9518 0.9518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.0047 ( 3804 PWs) bands (ev): -0.5824 -0.5824 -0.5070 -0.5070 1.0552 1.0552 1.4326 1.4326 1.4977 1.4977 3.9114 3.9114 3.9633 3.9633 4.0436 4.0436 4.1518 4.1518 4.2175 4.2175 4.2794 4.2794 4.6878 4.6878 4.8197 4.8197 4.9970 4.9970 5.2370 5.2370 5.3524 5.3524 5.7876 5.7876 5.7923 5.7923 5.8955 5.8955 6.5099 6.5099 6.6942 6.6942 7.8721 7.8721 9.1473 9.1473 10.1999 10.1999 10.2964 10.2964 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2657-0.0000 ( 3797 PWs) bands (ev): -0.8414 -0.8414 -0.4800 -0.4800 0.8397 0.8397 1.2084 1.2084 1.3116 1.3116 1.6023 1.6023 2.9018 2.9018 3.3461 3.3461 3.5334 3.5334 4.0653 4.0653 4.1782 4.1782 4.2737 4.2737 4.7837 4.7837 5.1995 5.1995 5.5735 5.5735 5.6030 5.6030 5.7038 5.7038 5.8573 5.8573 5.9654 5.9654 6.2170 6.2170 6.3481 6.3481 6.4937 6.4937 6.7796 6.7796 7.4353 7.4353 8.3648 8.3648 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 0.9729 0.9729 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2657 0.2512 ( 3777 PWs) bands (ev): -0.7295 -0.7295 -0.4787 -0.4787 0.9591 0.9591 1.2446 1.2446 1.4123 1.4123 1.5241 1.5241 3.1501 3.1501 3.6209 3.6209 3.7650 3.7650 4.1345 4.1345 4.2259 4.2259 4.2891 4.2891 4.7682 4.7682 5.0957 5.0957 5.3406 5.3406 5.5491 5.5491 5.6977 5.6977 5.7783 5.7783 5.9251 5.9251 6.0464 6.0464 6.1720 6.1720 6.4797 6.4797 7.0176 7.0176 7.7023 7.7023 8.7687 8.7687 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 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2657 0.5024 ( 3787 PWs) bands (ev): -0.5786 -0.5786 -0.4832 -0.4832 1.1832 1.1832 1.2728 1.2728 1.3352 1.3352 2.0639 2.0639 3.7143 3.7143 4.0802 4.0802 4.1546 4.1546 4.2176 4.2176 4.2950 4.2950 4.3530 4.3530 4.7735 4.7735 5.1026 5.1026 5.1708 5.1708 5.5501 5.5501 5.6182 5.6182 5.6761 5.6761 5.8392 5.8392 5.9499 5.9499 6.0284 6.0284 6.6196 6.6196 7.3335 7.3335 8.2411 8.2411 9.7812 9.7812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2657 0.7536 ( 3806 PWs) bands (ev): -0.5687 -0.5687 -0.4993 -0.4993 1.1006 1.1006 1.3946 1.3946 1.4070 1.4070 3.2342 3.2342 3.9417 3.9417 4.0285 4.0285 4.1305 4.1305 4.1923 4.1923 4.2719 4.2719 4.4150 4.4150 4.9404 4.9404 5.2247 5.2247 5.3833 5.3833 5.6170 5.6170 5.7466 5.7466 5.8418 5.8418 5.9565 5.9565 6.1707 6.1707 6.3557 6.3557 7.1717 7.1717 8.1331 8.1331 8.9672 8.9672 9.8888 9.8888 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 0.9536 0.9536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2657-1.0047 ( 3808 PWs) bands (ev): -0.5905 -0.5905 -0.5099 -0.5099 1.0380 1.0380 1.4271 1.4271 1.4914 1.4914 3.8552 3.8552 3.8800 3.8800 3.9794 3.9794 4.1270 4.1270 4.1833 4.1833 4.2486 4.2486 4.8034 4.8034 4.9702 4.9702 5.0953 5.0953 5.3510 5.3510 5.5848 5.5848 5.8238 5.8238 5.9184 5.9184 5.9671 5.9671 6.3605 6.3605 6.6969 6.6969 7.8958 7.8958 8.8699 8.8699 9.2529 9.2529 10.2000 10.2000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9349 0.9349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5314 0.0000 ( 3782 PWs) bands (ev): -0.8393 -0.8393 -0.4693 -0.4693 0.9437 0.9437 1.2363 1.2363 1.5975 1.5975 1.8008 1.8008 2.3177 2.3177 3.3468 3.3468 3.6100 3.6100 4.1137 4.1137 4.1567 4.1567 4.3574 4.3574 4.3870 4.3870 4.9242 4.9242 5.1980 5.1980 5.6220 5.6220 5.7444 5.7444 5.7923 5.7923 5.8338 5.8338 6.2195 6.2195 6.2811 6.2811 6.3541 6.3541 6.5958 6.5958 7.4695 7.4695 9.6700 9.7361 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 0.9998 0.9998 0.9584 0.9584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5314 0.2512 ( 3778 PWs) bands (ev): -0.7288 -0.7288 -0.4703 -0.4703 0.9971 0.9971 1.2672 1.2672 1.4932 1.4932 1.9168 1.9168 2.6542 2.6542 3.6297 3.6297 3.8518 3.8518 4.1784 4.1784 4.2079 4.2079 4.3448 4.3448 4.3877 4.3877 4.9016 4.9016 5.0691 5.0691 5.5669 5.5669 5.7281 5.7281 5.7879 5.7879 5.8649 5.8649 6.0436 6.0436 6.1484 6.1484 6.2427 6.2427 6.7699 6.7699 7.5655 7.5655 9.9944 9.9946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5314 0.5024 ( 3784 PWs) bands (ev): -0.5810 -0.5810 -0.4801 -0.4801 1.1767 1.1767 1.2701 1.2701 1.3448 1.3448 2.4439 2.4439 3.4583 3.4583 4.0733 4.0733 4.1271 4.1271 4.2123 4.2123 4.2729 4.2729 4.4104 4.4104 4.5292 4.5292 5.0416 5.0416 5.1270 5.1270 5.5971 5.5971 5.6278 5.6278 5.6890 5.6890 5.7766 5.7766 5.8694 5.8694 6.1884 6.1884 6.2642 6.2642 7.1232 7.1232 7.8784 7.8784 10.8849 10.8849 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5314 0.7536 ( 3796 PWs) bands (ev): -0.5757 -0.5757 -0.5000 -0.5000 1.0844 1.0844 1.3862 1.3862 1.4157 1.4157 3.4179 3.4179 3.8087 3.8087 3.9366 3.9366 4.1455 4.1455 4.2114 4.2114 4.2507 4.2507 4.6546 4.6546 4.8421 4.8421 5.2752 5.2752 5.4118 5.4118 5.6461 5.6461 5.6983 5.6983 5.8759 5.8759 6.0178 6.0178 6.2039 6.2039 6.3738 6.3738 6.6902 6.6902 8.0512 8.0512 8.7805 8.7805 9.8418 9.8418 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 0.8441 0.8441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5314-1.0047 ( 3816 PWs) bands (ev): -0.5993 -0.5993 -0.5121 -0.5121 1.0205 1.0205 1.4158 1.4158 1.4937 1.4937 3.7480 3.7480 3.7645 3.7645 4.0260 4.0260 4.1189 4.1189 4.1374 4.1374 4.2504 4.2504 4.9970 4.9970 5.1020 5.1020 5.1320 5.1320 5.5346 5.5346 5.6951 5.6951 5.7499 5.7499 5.8920 5.8920 6.3461 6.3461 6.3648 6.3648 6.5825 6.5825 8.0522 8.0522 8.4316 8.4316 8.4921 8.4921 10.1540 10.1540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9765 0.9765 0.9128 0.9128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0900-0.0000 ( 3797 PWs) bands (ev): -0.8414 -0.8414 -0.4800 -0.4800 0.8397 0.8397 1.2084 1.2084 1.3116 1.3116 1.6023 1.6023 2.9018 2.9018 3.3461 3.3461 3.5334 3.5334 4.0654 4.0654 4.1782 4.1782 4.2737 4.2737 4.7837 4.7837 5.1995 5.1995 5.5735 5.5735 5.6030 5.6030 5.7038 5.7038 5.8573 5.8573 5.9654 5.9654 6.2170 6.2170 6.3481 6.3481 6.4937 6.4937 6.7796 6.7796 7.4353 7.4353 8.3648 8.3648 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 0.9729 0.9729 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0900 0.2512 ( 3777 PWs) bands (ev): -0.7295 -0.7295 -0.4787 -0.4787 0.9591 0.9591 1.2446 1.2446 1.4123 1.4123 1.5241 1.5241 3.1501 3.1501 3.6209 3.6209 3.7650 3.7650 4.1345 4.1345 4.2259 4.2259 4.2892 4.2892 4.7682 4.7682 5.0957 5.0957 5.3406 5.3406 5.5491 5.5491 5.6977 5.6977 5.7783 5.7783 5.9251 5.9251 6.0464 6.0464 6.1720 6.1720 6.4797 6.4797 7.0176 7.0176 7.7023 7.7023 8.7687 8.7687 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 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0900 0.5024 ( 3787 PWs) bands (ev): -0.5786 -0.5786 -0.4832 -0.4832 1.1832 1.1832 1.2728 1.2728 1.3352 1.3352 2.0639 2.0639 3.7142 3.7142 4.0802 4.0802 4.1546 4.1546 4.2176 4.2176 4.2950 4.2950 4.3530 4.3530 4.7735 4.7735 5.1026 5.1026 5.1708 5.1708 5.5501 5.5501 5.6182 5.6182 5.6761 5.6761 5.8392 5.8392 5.9500 5.9500 6.0284 6.0284 6.6196 6.6196 7.3335 7.3335 8.2411 8.2411 9.7812 9.7813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0900 0.7536 ( 3806 PWs) bands (ev): -0.5687 -0.5687 -0.4993 -0.4993 1.1006 1.1006 1.3946 1.3946 1.4070 1.4070 3.2342 3.2342 3.9417 3.9417 4.0285 4.0285 4.1305 4.1305 4.1923 4.1923 4.2719 4.2719 4.4150 4.4150 4.9404 4.9404 5.2247 5.2247 5.3833 5.3833 5.6170 5.6170 5.7466 5.7466 5.8418 5.8418 5.9565 5.9565 6.1707 6.1707 6.3557 6.3557 7.1717 7.1717 8.1331 8.1331 8.9672 8.9672 9.8888 9.8888 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 0.9535 0.9535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0900-1.0047 ( 3808 PWs) bands (ev): -0.5905 -0.5905 -0.5099 -0.5099 1.0380 1.0380 1.4271 1.4271 1.4914 1.4914 3.8552 3.8552 3.8800 3.8800 3.9794 3.9794 4.1270 4.1270 4.1833 4.1833 4.2486 4.2486 4.8034 4.8034 4.9702 4.9702 5.0953 5.0953 5.3509 5.3509 5.5848 5.5848 5.8238 5.8238 5.9184 5.9184 5.9671 5.9671 6.3605 6.3605 6.6969 6.6969 7.8958 7.8958 8.8699 8.8699 9.2529 9.2529 10.2001 10.2001 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9349 0.9349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3557-0.0000 ( 3798 PWs) bands (ev): -0.8393 -0.8393 -0.4684 -0.4684 0.9420 0.9420 1.2474 1.2474 1.5835 1.5835 1.6476 1.6476 2.7829 2.7829 3.1156 3.1156 3.5518 3.5518 4.1375 4.1375 4.1556 4.1556 4.2482 4.2482 4.5145 4.5145 4.6046 4.6046 5.4957 5.4957 5.6613 5.6613 5.7126 5.7126 5.7696 5.7696 5.8948 5.8948 5.9034 5.9034 6.2709 6.2709 6.4106 6.4106 6.4926 6.4926 7.9349 7.9349 9.5561 9.5561 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 0.9999 0.9999 0.2659 0.2659 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3557 0.2512 ( 3782 PWs) bands (ev): -0.7288 -0.7288 -0.4699 -0.4699 0.9957 0.9957 1.2777 1.2777 1.4877 1.4877 1.8029 1.8029 3.0506 3.0506 3.4264 3.4264 3.7790 3.7790 4.1781 4.1781 4.2074 4.2074 4.2751 4.2751 4.5292 4.5292 4.6282 4.6282 5.2577 5.2577 5.5992 5.5992 5.6939 5.6939 5.7537 5.7537 5.8365 5.8365 5.8822 5.8822 6.1479 6.1479 6.3877 6.3877 6.5336 6.5336 8.1086 8.1086 9.9316 9.9316 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 0.6609 0.6609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3557 0.5024 ( 3777 PWs) bands (ev): -0.5811 -0.5811 -0.4801 -0.4801 1.1778 1.1778 1.2651 1.2651 1.3486 1.3486 2.3990 2.3990 3.6358 3.6358 3.9602 3.9602 4.1571 4.1571 4.2111 4.2111 4.2817 4.2817 4.4283 4.4283 4.7102 4.7102 4.7819 4.7819 5.1325 5.1325 5.5391 5.5391 5.6336 5.6336 5.7252 5.7252 5.7898 5.7898 5.8459 5.8459 6.0470 6.0470 6.4565 6.4565 6.6882 6.6882 8.5368 8.5368 10.8211 10.8211 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 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3557 0.7536 ( 3801 PWs) bands (ev): -0.5748 -0.5748 -0.5010 -0.5010 1.0853 1.0853 1.3857 1.3857 1.4135 1.4135 3.4281 3.4281 3.8305 3.8305 3.9341 3.9341 4.0927 4.0927 4.1722 4.1722 4.2598 4.2598 4.5838 4.5838 5.0618 5.0618 5.2433 5.2433 5.4691 5.4691 5.6232 5.6232 5.7615 5.7615 5.8548 5.8548 5.9474 5.9474 6.1421 6.1421 6.3603 6.3603 6.9692 6.9692 7.3283 7.3283 9.0858 9.0858 10.2149 10.2150 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 0.9360 0.9360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3557-1.0047 ( 3804 PWs) bands (ev): -0.5980 -0.5980 -0.5135 -0.5135 1.0214 1.0214 1.4204 1.4204 1.4856 1.4856 3.8045 3.8045 3.8403 3.8403 3.9485 3.9485 4.0485 4.0485 4.1026 4.1026 4.2342 4.2342 4.9595 4.9595 5.1328 5.1328 5.2407 5.2407 5.5580 5.5580 5.7743 5.7743 5.8526 5.8526 5.9596 5.9596 6.0108 6.0108 6.2606 6.2606 6.6985 6.6985 7.9780 7.9780 8.7994 8.7994 8.8585 8.8585 9.2488 9.2488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4414 0.0000 ( 3784 PWs) bands (ev): -0.8376 -0.8376 -0.4628 -0.4628 0.9693 0.9693 1.2632 1.2632 1.6102 1.6102 1.8291 1.8291 2.6632 2.6632 3.1935 3.1935 3.5140 3.5140 4.0548 4.0548 4.1353 4.1353 4.3056 4.3056 4.4549 4.4549 4.5884 4.5884 5.2753 5.2753 5.6433 5.6433 5.6966 5.6966 5.7742 5.7742 5.8516 5.8516 5.9390 5.9390 6.2537 6.2537 6.3102 6.3102 6.4525 6.4525 7.2475 7.2475 9.4526 9.4526 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 0.9983 0.9983 0.0164 0.0164 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4414 0.2512 ( 3786 PWs) bands (ev): -0.7285 -0.7285 -0.4665 -0.4665 1.0065 1.0065 1.2875 1.2875 1.4908 1.4908 1.9793 1.9793 2.9755 2.9755 3.5052 3.5052 3.7673 3.7673 4.1136 4.1136 4.1935 4.1935 4.3009 4.3009 4.4256 4.4256 4.6117 4.6117 5.0834 5.0834 5.6297 5.6297 5.6937 5.6937 5.7872 5.7872 5.8365 5.8365 5.9173 5.9173 6.1706 6.1706 6.2713 6.2713 6.4570 6.4570 7.4412 7.4412 9.7372 9.7372 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 0.9999 0.9999 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4414 0.5024 ( 3785 PWs) bands (ev): -0.5848 -0.5848 -0.4817 -0.4817 1.1692 1.1692 1.2553 1.2553 1.3437 1.3437 2.5058 2.5058 3.6413 3.6413 3.9539 3.9539 4.1626 4.1626 4.1916 4.1916 4.2703 4.2703 4.4347 4.4347 4.6083 4.6083 4.8182 4.8182 5.1189 5.1189 5.5711 5.5711 5.6547 5.6547 5.7139 5.7139 5.8352 5.8352 5.9393 5.9393 6.2020 6.2020 6.3047 6.3047 6.6472 6.6472 7.8861 7.8861 10.4199 10.4199 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4414 0.7536 ( 3782 PWs) bands (ev): -0.5834 -0.5834 -0.5068 -0.5068 1.0641 1.0641 1.3711 1.3711 1.3910 1.3910 3.3778 3.3778 3.7691 3.7691 3.8451 3.8451 4.0851 4.0851 4.1254 4.1254 4.3075 4.3075 4.7638 4.7638 5.1818 5.1818 5.3349 5.3349 5.5608 5.5608 5.6982 5.6982 5.7829 5.7829 5.9863 5.9863 6.0633 6.0633 6.3006 6.3006 6.4222 6.4222 6.6645 6.6645 7.3697 7.3697 8.8333 8.8333 9.5905 9.5905 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 0.9991 0.9991 0.1339 0.1339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4414-1.0047 ( 3790 PWs) bands (ev): -0.6083 -0.6083 -0.5208 -0.5208 0.9979 0.9979 1.4000 1.4000 1.4538 1.4538 3.6864 3.6864 3.7024 3.7024 3.8691 3.8691 4.0323 4.0323 4.0654 4.0654 4.3156 4.3156 5.0914 5.0914 5.2008 5.2008 5.4161 5.4161 5.6688 5.6688 5.8463 5.8463 5.9989 5.9989 6.0686 6.0686 6.3703 6.3703 6.4762 6.4762 6.8738 6.8738 7.7235 7.7235 8.3807 8.3807 8.5779 8.5779 9.1832 9.1832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8749 0.8749 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1757-0.0000 ( 3806 PWs) bands (ev): -0.8396 -0.8396 -0.4740 -0.4740 0.8878 0.8878 1.2324 1.2324 1.3565 1.3565 1.6050 1.6050 3.1198 3.1198 3.3694 3.3694 3.3816 3.3816 4.0084 4.0084 4.2066 4.2066 4.2478 4.2478 4.9175 4.9175 4.9763 4.9763 5.4550 5.4550 5.5968 5.5968 5.6893 5.6893 5.8146 5.8146 5.9868 5.9868 6.0875 6.0875 6.2443 6.2443 6.4252 6.4252 6.5294 6.5294 6.8033 6.8033 9.1841 9.1842 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 0.1104 0.1104 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1757 0.2512 ( 3792 PWs) bands (ev): -0.7292 -0.7292 -0.4751 -0.4751 0.9774 0.9774 1.2608 1.2608 1.4459 1.4459 1.5579 1.5579 3.3306 3.3306 3.6395 3.6395 3.6755 3.6755 4.0865 4.0865 4.2336 4.2336 4.2649 4.2649 4.8804 4.8804 4.9339 4.9339 5.1530 5.1530 5.6189 5.6189 5.6883 5.6883 5.7337 5.7337 5.9041 5.9041 6.0219 6.0219 6.1070 6.1070 6.4844 6.4844 6.7998 6.7998 7.0449 7.0449 9.4606 9.4608 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1757 0.5024 ( 3793 PWs) bands (ev): -0.5826 -0.5826 -0.4847 -0.4847 1.1735 1.1735 1.2569 1.2569 1.3343 1.3343 2.1416 2.1416 3.7160 3.7160 4.0850 4.0850 4.1556 4.1556 4.2285 4.2285 4.2770 4.2770 4.3521 4.3521 4.9247 4.9247 4.9865 4.9865 5.1123 5.1123 5.5830 5.5830 5.6154 5.6154 5.6935 5.6935 5.9035 5.9035 6.0041 6.0041 6.0330 6.0330 6.6225 6.6225 7.2681 7.2681 7.5374 7.5374 10.1480 10.1481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1757 0.7536 ( 3784 PWs) bands (ev): -0.5769 -0.5769 -0.5055 -0.5055 1.0789 1.0789 1.3743 1.3743 1.3889 1.3889 3.2267 3.2267 3.8184 3.8184 3.9519 3.9519 4.1221 4.1221 4.1662 4.1662 4.2629 4.2629 4.5082 4.5082 5.2219 5.2219 5.2696 5.2696 5.5291 5.5291 5.6441 5.6441 5.8146 5.8146 5.8650 5.8650 6.0163 6.0163 6.2990 6.2990 6.4135 6.4135 7.2606 7.2606 8.1098 8.1098 8.4844 8.4844 9.2880 9.2880 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 0.9992 0.9992 0.2265 0.2265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1757-1.0047 ( 3794 PWs) bands (ev): -0.6002 -0.6002 -0.5180 -0.5180 1.0144 1.0144 1.4080 1.4080 1.4564 1.4564 3.7514 3.7514 3.7792 3.7792 3.8525 3.8525 4.0908 4.0908 4.1240 4.1240 4.2681 4.2681 4.9089 4.9089 5.1482 5.1482 5.3766 5.3766 5.5391 5.5391 5.6555 5.6555 5.9590 5.9590 5.9869 5.9869 6.0270 6.0270 6.5618 6.5618 6.8784 6.8784 7.7261 7.7261 8.9964 8.9964 9.2413 9.2414 9.6447 9.6448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1799 0.0000 ( 3782 PWs) bands (ev): -0.8393 -0.8393 -0.4693 -0.4693 0.9437 0.9437 1.2363 1.2363 1.5975 1.5975 1.8008 1.8008 2.3177 2.3177 3.3468 3.3468 3.6100 3.6100 4.1137 4.1137 4.1567 4.1567 4.3574 4.3574 4.3870 4.3870 4.9242 4.9242 5.1980 5.1980 5.6220 5.6220 5.7444 5.7444 5.7923 5.7923 5.8338 5.8338 6.2195 6.2195 6.2811 6.2811 6.3541 6.3541 6.5958 6.5958 7.4695 7.4695 9.6700 9.7351 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 0.9998 0.9998 0.9584 0.9584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1799 0.2512 ( 3778 PWs) bands (ev): -0.7288 -0.7288 -0.4703 -0.4703 0.9971 0.9971 1.2672 1.2672 1.4932 1.4932 1.9168 1.9168 2.6542 2.6542 3.6297 3.6297 3.8518 3.8518 4.1784 4.1784 4.2079 4.2079 4.3448 4.3448 4.3877 4.3877 4.9017 4.9017 5.0691 5.0691 5.5669 5.5669 5.7281 5.7281 5.7879 5.7879 5.8649 5.8649 6.0436 6.0436 6.1484 6.1484 6.2427 6.2427 6.7699 6.7699 7.5655 7.5655 9.9944 9.9945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1799 0.5024 ( 3784 PWs) bands (ev): -0.5810 -0.5810 -0.4801 -0.4801 1.1767 1.1767 1.2701 1.2701 1.3448 1.3448 2.4439 2.4439 3.4583 3.4583 4.0733 4.0733 4.1271 4.1271 4.2123 4.2123 4.2729 4.2729 4.4104 4.4104 4.5292 4.5292 5.0416 5.0416 5.1270 5.1270 5.5970 5.5970 5.6278 5.6278 5.6890 5.6890 5.7766 5.7766 5.8694 5.8694 6.1884 6.1884 6.2642 6.2642 7.1233 7.1233 7.8784 7.8784 10.8849 10.8849 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1799 0.7536 ( 3796 PWs) bands (ev): -0.5757 -0.5757 -0.5000 -0.5000 1.0844 1.0844 1.3862 1.3862 1.4157 1.4157 3.4179 3.4179 3.8087 3.8087 3.9366 3.9366 4.1455 4.1455 4.2114 4.2114 4.2507 4.2507 4.6546 4.6546 4.8420 4.8420 5.2752 5.2752 5.4118 5.4118 5.6461 5.6461 5.6983 5.6983 5.8759 5.8759 6.0178 6.0178 6.2039 6.2039 6.3738 6.3738 6.6902 6.6902 8.0512 8.0512 8.7805 8.7805 9.8418 9.8418 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 0.8441 0.8441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1799-1.0047 ( 3816 PWs) bands (ev): -0.5993 -0.5993 -0.5121 -0.5121 1.0205 1.0205 1.4158 1.4158 1.4937 1.4937 3.7480 3.7480 3.7645 3.7645 4.0260 4.0260 4.1189 4.1189 4.1374 4.1374 4.2504 4.2504 4.9970 4.9970 5.1020 5.1020 5.1320 5.1320 5.5346 5.5346 5.6951 5.6951 5.7499 5.7499 5.8920 5.8920 6.3461 6.3461 6.3648 6.3648 6.5825 6.5825 8.0522 8.0522 8.4316 8.4316 8.4921 8.4921 10.1540 10.1541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9765 0.9765 0.9128 0.9128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0858 0.0000 ( 3784 PWs) bands (ev): -0.8376 -0.8376 -0.4628 -0.4628 0.9693 0.9693 1.2632 1.2632 1.6102 1.6102 1.8291 1.8291 2.6632 2.6632 3.1935 3.1935 3.5140 3.5140 4.0548 4.0548 4.1353 4.1353 4.3056 4.3056 4.4549 4.4549 4.5884 4.5884 5.2753 5.2753 5.6433 5.6433 5.6966 5.6966 5.7742 5.7742 5.8516 5.8516 5.9390 5.9390 6.2537 6.2537 6.3102 6.3102 6.4525 6.4525 7.2475 7.2475 9.4526 9.4526 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 0.9983 0.9983 0.0164 0.0164 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0858 0.2512 ( 3786 PWs) bands (ev): -0.7285 -0.7285 -0.4665 -0.4665 1.0065 1.0065 1.2875 1.2875 1.4908 1.4908 1.9793 1.9793 2.9755 2.9755 3.5052 3.5052 3.7673 3.7673 4.1136 4.1136 4.1935 4.1935 4.3009 4.3009 4.4256 4.4256 4.6117 4.6117 5.0834 5.0834 5.6297 5.6297 5.6937 5.6937 5.7872 5.7872 5.8365 5.8365 5.9173 5.9173 6.1706 6.1706 6.2713 6.2713 6.4570 6.4570 7.4412 7.4412 9.7372 9.7372 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 0.9999 0.9999 0.0118 0.0118 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0858 0.5024 ( 3785 PWs) bands (ev): -0.5848 -0.5848 -0.4817 -0.4817 1.1692 1.1692 1.2553 1.2553 1.3437 1.3437 2.5058 2.5058 3.6413 3.6413 3.9539 3.9539 4.1626 4.1626 4.1916 4.1916 4.2703 4.2703 4.4347 4.4347 4.6083 4.6083 4.8182 4.8182 5.1189 5.1189 5.5711 5.5711 5.6547 5.6547 5.7139 5.7139 5.8352 5.8352 5.9393 5.9393 6.2020 6.2020 6.3047 6.3047 6.6472 6.6472 7.8861 7.8861 10.4199 10.4199 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0858 0.7536 ( 3782 PWs) bands (ev): -0.5834 -0.5834 -0.5068 -0.5068 1.0641 1.0641 1.3711 1.3711 1.3910 1.3910 3.3778 3.3778 3.7691 3.7691 3.8451 3.8451 4.0851 4.0851 4.1254 4.1254 4.3075 4.3075 4.7638 4.7638 5.1818 5.1818 5.3349 5.3349 5.5608 5.5608 5.6982 5.6982 5.7829 5.7829 5.9863 5.9863 6.0633 6.0633 6.3006 6.3006 6.4222 6.4222 6.6645 6.6645 7.3697 7.3697 8.8333 8.8333 9.5905 9.5905 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 0.9991 0.9991 0.1339 0.1339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0858-1.0047 ( 3790 PWs) bands (ev): -0.6083 -0.6083 -0.5208 -0.5208 0.9979 0.9979 1.4000 1.4000 1.4538 1.4538 3.6864 3.6864 3.7024 3.7024 3.8691 3.8691 4.0323 4.0323 4.0654 4.0654 4.3156 4.3156 5.0914 5.0914 5.2008 5.2008 5.4161 5.4161 5.6688 5.6688 5.8463 5.8463 5.9989 5.9989 6.0686 6.0686 6.3703 6.3703 6.4762 6.4762 6.8739 6.8739 7.7235 7.7235 8.3807 8.3807 8.5778 8.5778 9.1833 9.1833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8748 0.8748 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7113 0.0000 ( 3770 PWs) bands (ev): -0.8359 -0.8359 -0.4571 -0.4571 0.9902 0.9902 1.2824 1.2824 1.6194 1.6194 2.0583 2.0583 2.6460 2.6460 3.3047 3.3047 3.3319 3.3319 3.9496 3.9496 4.1444 4.1444 4.3630 4.3630 4.4625 4.4625 4.6649 4.6649 4.8431 4.8431 5.6283 5.6283 5.6697 5.6697 5.6965 5.6965 5.8552 5.8552 5.9522 5.9522 6.1311 6.1311 6.3145 6.3145 6.3702 6.3702 6.7572 6.7572 11.3851 11.3852 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 0.9976 0.9976 0.8759 0.8759 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7113 0.2512 ( 3808 PWs) bands (ev): -0.7281 -0.7281 -0.4630 -0.4630 1.0153 1.0153 1.2994 1.2994 1.4900 1.4900 2.1698 2.1698 2.9962 2.9962 3.6236 3.6236 3.6377 3.6377 4.0368 4.0368 4.1736 4.1736 4.3086 4.3086 4.4796 4.4796 4.6512 4.6512 4.7198 4.7198 5.6036 5.6036 5.7182 5.7182 5.7697 5.7697 5.8392 5.8392 5.9269 5.9269 6.1300 6.1300 6.3024 6.3024 6.3467 6.3467 6.8287 6.8287 11.5916 11.5925 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 0.9990 0.9990 0.9755 0.9755 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7113 0.5024 ( 3804 PWs) bands (ev): -0.5883 -0.5883 -0.4835 -0.4835 1.1625 1.1625 1.2452 1.2452 1.3371 1.3371 2.6047 2.6047 3.6503 3.6503 3.9912 3.9912 4.1283 4.1283 4.2040 4.2040 4.2460 4.2460 4.4378 4.4378 4.6238 4.6238 4.9344 4.9344 4.9525 4.9525 5.5916 5.5916 5.6473 5.6473 5.7714 5.7714 5.8705 5.8705 6.0685 6.0685 6.2185 6.2185 6.3136 6.3136 6.5782 6.5782 7.0366 7.0366 11.7388 11.7388 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7113 0.7536 ( 3760 PWs) bands (ev): -0.5913 -0.5913 -0.5131 -0.5131 1.0442 1.0442 1.3537 1.3537 1.3701 1.3701 3.3475 3.3475 3.6577 3.6577 3.8168 3.8168 4.0472 4.0472 4.0932 4.0932 4.3405 4.3405 4.9755 4.9755 5.2372 5.2372 5.5550 5.5550 5.6701 5.6701 5.7799 5.7799 5.8398 5.8398 6.1200 6.1200 6.2686 6.2686 6.3081 6.3081 6.4761 6.4761 6.6203 6.6203 7.3634 7.3634 7.6444 7.6444 9.6843 9.6843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9985 0.9985 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7113-1.0047 ( 3776 PWs) bands (ev): -0.6180 -0.6180 -0.5287 -0.5287 0.9756 0.9756 1.3827 1.3827 1.4184 1.4184 3.5951 3.5951 3.6246 3.6246 3.7889 3.7889 3.9920 3.9920 4.0298 4.0298 4.3532 4.3532 5.1935 5.1935 5.3313 5.3313 5.5447 5.5447 5.7580 5.7580 6.0579 6.0579 6.2030 6.2030 6.3277 6.3277 6.5010 6.5010 6.7199 6.7199 7.1774 7.1774 7.4742 7.4742 7.8368 7.8368 8.8091 8.8091 8.9121 8.9121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3968 ev ! total energy = -294.70812252 Ry Harris-Foulkes estimate = -294.70812252 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -20.26527827 Ry hartree contribution = 45.67573121 Ry xc contribution = -102.02162159 Ry ewald contribution = -218.09662104 Ry smearing contrib. (-TS) = -0.00033283 Ry convergence has been achieved in 12 iterations Writing output data file HgPt3.save init_run : 2.20s CPU 2.30s WALL ( 1 calls) electrons : 71.06s CPU 72.29s WALL ( 1 calls) Called by init_run: wfcinit : 1.76s CPU 1.79s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 58.28s CPU 59.35s WALL ( 13 calls) sum_band : 11.24s CPU 11.34s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.10s WALL ( 13 calls) newd : 1.43s CPU 1.47s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 1350 calls) cegterg : 55.54s CPU 56.35s WALL ( 650 calls) Called by sum_band: sum_band:bec : 2.73s CPU 2.74s WALL ( 650 calls) addusdens : 1.26s CPU 1.27s WALL ( 13 calls) Called by *egterg: h_psi : 36.42s CPU 36.97s WALL ( 2699 calls) s_psi : 2.24s CPU 2.36s WALL ( 2699 calls) g_psi : 0.08s CPU 0.08s WALL ( 1999 calls) cdiaghg : 13.10s CPU 13.17s WALL ( 2599 calls) cegterg:over : 1.58s CPU 1.69s WALL ( 1999 calls) cegterg:upda : 1.22s CPU 1.28s WALL ( 1999 calls) cegterg:last : 0.66s CPU 0.69s WALL ( 747 calls) cdiaghg:chol : 0.84s CPU 0.78s WALL ( 2599 calls) cdiaghg:inve : 0.46s CPU 0.46s WALL ( 2599 calls) cdiaghg:para : 0.75s CPU 0.76s WALL ( 5198 calls) Called by h_psi: h_psi:vloc : 30.96s CPU 31.50s WALL ( 2699 calls) h_psi:vnl : 5.36s CPU 5.37s WALL ( 2699 calls) add_vuspsi : 2.70s CPU 2.72s WALL ( 2699 calls) General routines calbec : 3.35s CPU 3.38s WALL ( 3349 calls) fft : 0.20s CPU 0.21s WALL ( 397 calls) ffts : 0.01s CPU 0.02s WALL ( 104 calls) fftw : 32.93s CPU 33.23s WALL ( 441304 calls) interpolate : 0.07s CPU 0.08s WALL ( 104 calls) Parallel routines fft_scatter : 12.74s CPU 13.13s WALL ( 441805 calls) PWSCF : 1m17.16s CPU 1m19.91s WALL This run was terminated on: 19:45:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=