Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 0:25:43 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 34 9 3637 1095 164 Max 75 35 10 3641 1112 169 Sum 5389 2449 687 262063 79585 11969 bravais-lattice index = 14 lattice parameter (alat) = 19.5265 a.u. unit-cell volume = 1829.2189 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 19.526539 celldm(2)= 0.427175 celldm(3)= 0.607568 celldm(4)= 0.322266 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.427175 0.000000 ) a(3) = ( 0.000000 0.195798 0.575154 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.340961 -0.796928 ) b(3) = ( 0.000000 0.000000 1.738665 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0978992 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2875769 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0978992 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2875769 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.5795551), wk = 0.0444444 k( 3) = ( 0.0000000 0.4681921 -0.1593856), wk = 0.0444444 k( 4) = ( 0.0000000 0.4681921 0.4201695), wk = 0.0444444 k( 5) = ( 0.0000000 0.4681921 -0.7389407), wk = 0.0444444 k( 6) = ( 0.0000000 0.9363842 -0.3187712), wk = 0.0444444 k( 7) = ( 0.0000000 0.9363842 0.2607839), wk = 0.0444444 k( 8) = ( 0.0000000 0.9363842 -0.8983263), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.5795551), wk = 0.0888889 k( 11) = ( 0.3333333 0.4681921 -0.1593856), wk = 0.0888889 k( 12) = ( 0.3333333 0.4681921 0.4201695), wk = 0.0888889 k( 13) = ( 0.3333333 0.4681921 -0.7389407), wk = 0.0888889 k( 14) = ( 0.3333333 0.9363842 -0.3187712), wk = 0.0888889 k( 15) = ( 0.3333333 0.9363842 0.2607839), wk = 0.0888889 k( 16) = ( 0.3333333 0.9363842 -0.8983263), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0888889 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0888889 k( 14) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0888889 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0888889 Dense grid: 262063 G-vectors FFT dimensions: ( 128, 60, 80) Smooth grid: 79585 G-vectors FFT dimensions: ( 90, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 282, 140) NL pseudopotentials 0.65 Mb ( 141, 304) Each V/rho on FFT grid 0.23 Mb ( 15360) Each G-vector array 0.03 Mb ( 3640) G-vector shells 0.03 Mb ( 3568) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 282, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.30 Mb ( 304, 2, 140) Arrays for rho mixing 1.88 Mb ( 15360, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 115.99964, renormalised to 116.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 76.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 15.2 secs total energy = -737.83742403 Ry Harris-Foulkes estimate = -739.20243750 Ry estimated scf accuracy < 1.88961639 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 3.7 total cpu time spent up to now is 29.1 secs total energy = -738.19554524 Ry Harris-Foulkes estimate = -739.43249633 Ry estimated scf accuracy < 2.61749250 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 3.1 total cpu time spent up to now is 37.9 secs total energy = -738.67689001 Ry Harris-Foulkes estimate = -738.69739588 Ry estimated scf accuracy < 0.04129057 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-05, avg # of iterations = 4.1 total cpu time spent up to now is 54.2 secs total energy = -738.78062332 Ry Harris-Foulkes estimate = -738.81719306 Ry estimated scf accuracy < 0.11888671 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-05, avg # of iterations = 3.1 total cpu time spent up to now is 62.3 secs total energy = -738.78441383 Ry Harris-Foulkes estimate = -738.79330001 Ry estimated scf accuracy < 0.02516585 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 3.0 total cpu time spent up to now is 72.3 secs total energy = -738.78998493 Ry Harris-Foulkes estimate = -738.79088126 Ry estimated scf accuracy < 0.00190158 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 3.9 total cpu time spent up to now is 83.4 secs total energy = -738.79043822 Ry Harris-Foulkes estimate = -738.79059130 Ry estimated scf accuracy < 0.00036283 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-07, avg # of iterations = 3.8 total cpu time spent up to now is 94.9 secs total energy = -738.79055988 Ry Harris-Foulkes estimate = -738.79058939 Ry estimated scf accuracy < 0.00008381 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-08, avg # of iterations = 2.8 total cpu time spent up to now is 103.2 secs total energy = -738.79057286 Ry Harris-Foulkes estimate = -738.79057439 Ry estimated scf accuracy < 0.00000341 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 4.3 total cpu time spent up to now is 119.1 secs total energy = -738.79057841 Ry Harris-Foulkes estimate = -738.79057917 Ry estimated scf accuracy < 0.00000296 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 1.0 total cpu time spent up to now is 126.0 secs total energy = -738.79057835 Ry Harris-Foulkes estimate = -738.79057858 Ry estimated scf accuracy < 0.00000069 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-10, avg # of iterations = 3.0 total cpu time spent up to now is 136.2 secs total energy = -738.79057858 Ry Harris-Foulkes estimate = -738.79057860 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-11, avg # of iterations = 3.2 total cpu time spent up to now is 144.6 secs total energy = -738.79057858 Ry Harris-Foulkes estimate = -738.79057859 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-12, avg # of iterations = 4.0 total cpu time spent up to now is 159.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9923 PWs) bands (ev): -21.7079 -21.7079 -21.6908 -21.6908 -21.6422 -21.6422 -21.6261 -21.6261 -16.8277 -16.8277 -16.8093 -16.8093 -16.7963 -16.7963 -16.7746 -16.7746 -6.7021 -6.7021 -6.6410 -6.6410 -6.5213 -6.5213 -6.4117 -6.4117 -4.1583 -4.1583 -4.0930 -4.0930 -3.8843 -3.8843 -3.7339 -3.7339 -3.6853 -3.6853 -3.6432 -3.6432 -3.6128 -3.6128 -3.4183 -3.4183 -3.3780 -3.3780 -3.1599 -3.1599 -3.1357 -3.1357 -2.9103 -2.9103 -2.4865 -2.4865 -2.4668 -2.4668 -2.4458 -2.4458 -2.3261 -2.3261 -2.2673 -2.2673 -2.2628 -2.2628 -2.2385 -2.2385 -2.1494 -2.1494 -1.0061 -1.0061 -0.9310 -0.9310 -0.8918 -0.8918 -0.7506 -0.7506 -0.6053 -0.6053 -0.5109 -0.5109 -0.3858 -0.3858 -0.3342 -0.3342 -0.1265 -0.1265 -0.0821 -0.0821 -0.0195 -0.0195 0.0039 0.0039 0.8388 0.8388 0.9619 0.9619 1.0610 1.0610 1.0986 1.0986 1.2762 1.2762 1.4360 1.4360 1.8538 1.8538 2.1594 2.1594 2.4404 2.4404 2.6469 2.6469 2.7205 2.7205 3.3020 3.3020 3.6031 3.6031 3.8206 3.8206 6.1631 6.1631 6.4496 6.4496 6.8859 6.8859 6.9092 6.9092 7.2797 7.2797 7.5854 7.5854 8.6941 8.6941 9.3057 9.3057 10.4754 10.4754 10.6519 10.6519 10.8700 10.8700 10.9050 10.9050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000 0.0000 0.5796 ( 9969 PWs) bands (ev): -21.6911 -21.6911 -21.6750 -21.6750 -21.6582 -21.6582 -21.6426 -21.6426 -16.8197 -16.8197 -16.8040 -16.8040 -16.8015 -16.8015 -16.7842 -16.7842 -6.6395 -6.6395 -6.6140 -6.6140 -6.5494 -6.5494 -6.4898 -6.4898 -4.0304 -4.0304 -4.0093 -4.0093 -3.9257 -3.9257 -3.8154 -3.8154 -3.7096 -3.7096 -3.6197 -3.6197 -3.5986 -3.5986 -3.4793 -3.4793 -3.2712 -3.2712 -3.2086 -3.2086 -3.1729 -3.1729 -3.0743 -3.0743 -2.4697 -2.4697 -2.4552 -2.4552 -2.4163 -2.4163 -2.3667 -2.3667 -2.2641 -2.2641 -2.2337 -2.2337 -2.1878 -2.1878 -2.1324 -2.1324 -1.0126 -1.0126 -0.9617 -0.9617 -0.7978 -0.7978 -0.7525 -0.7525 -0.6227 -0.6227 -0.5595 -0.5595 -0.3722 -0.3722 -0.3330 -0.3330 -0.1319 -0.1319 -0.1180 -0.1180 0.0755 0.0755 0.0907 0.0907 0.6889 0.6889 0.7426 0.7426 1.2345 1.2345 1.3010 1.3010 1.3925 1.3925 1.5288 1.5288 1.8494 1.8494 1.9175 1.9175 2.3991 2.3991 2.4148 2.4148 2.9070 2.9070 3.1760 3.1760 3.6849 3.6849 3.7559 3.7559 6.3283 6.3283 6.6006 6.6006 6.6995 6.6995 6.8707 6.8707 7.1872 7.1872 7.3289 7.3289 8.6361 8.6361 8.9582 8.9582 10.6220 10.6220 10.7014 10.7014 10.8678 10.8678 11.1151 11.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000 0.4682-0.1594 ( 9957 PWs) bands (ev): -21.6986 -21.6986 -21.6846 -21.6846 -21.6372 -21.6372 -21.6241 -21.6241 -16.8432 -16.8432 -16.8277 -16.8277 -16.8034 -16.8034 -16.7858 -16.7858 -6.6275 -6.6275 -6.6071 -6.6071 -6.5182 -6.5182 -6.5050 -6.5050 -4.0470 -4.0470 -3.9938 -3.9938 -3.9184 -3.9184 -3.8091 -3.8091 -3.7680 -3.7680 -3.6862 -3.6862 -3.5792 -3.5792 -3.3941 -3.3941 -3.3272 -3.3272 -3.2600 -3.2600 -3.1665 -3.1665 -2.9734 -2.9734 -2.5593 -2.5593 -2.4805 -2.4805 -2.3866 -2.3866 -2.3364 -2.3364 -2.2703 -2.2703 -2.2059 -2.2059 -2.1398 -2.1398 -2.1149 -2.1149 -1.0049 -1.0049 -0.9187 -0.9187 -0.8038 -0.8038 -0.7286 -0.7286 -0.5786 -0.5786 -0.5385 -0.5385 -0.3461 -0.3461 -0.3135 -0.3135 -0.2280 -0.2280 -0.1431 -0.1431 0.0225 0.0225 0.0604 0.0604 0.8906 0.8906 0.9915 0.9915 1.1628 1.1628 1.1967 1.1967 1.3226 1.3226 1.4834 1.4834 1.7123 1.7123 2.3228 2.3228 2.5269 2.5269 2.6119 2.6119 2.7097 2.7097 3.1348 3.1348 3.6697 3.6697 3.6917 3.6917 6.2547 6.2547 6.5079 6.5079 6.6978 6.6978 6.8879 6.8879 7.0666 7.0666 7.6969 7.6969 8.6696 8.6696 9.0745 9.0745 9.5666 9.5666 9.8845 9.8845 10.7690 10.7690 11.1042 11.1042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000 0.4682 0.4202 ( 9953 PWs) bands (ev): -21.6860 -21.6860 -21.6717 -21.6717 -21.6502 -21.6502 -21.6368 -21.6368 -16.8297 -16.8297 -16.8186 -16.8186 -16.8130 -16.8130 -16.7997 -16.7997 -6.7005 -6.7005 -6.5955 -6.5955 -6.5329 -6.5329 -6.4028 -6.4028 -4.1220 -4.1220 -4.0942 -4.0942 -3.9306 -3.9306 -3.7423 -3.7423 -3.6646 -3.6646 -3.5959 -3.5959 -3.5310 -3.5310 -3.4213 -3.4213 -3.3239 -3.3239 -3.2073 -3.2073 -3.1226 -3.1226 -3.0569 -3.0569 -2.5879 -2.5879 -2.4916 -2.4916 -2.4187 -2.4187 -2.3582 -2.3582 -2.3020 -2.3020 -2.2515 -2.2515 -2.1889 -2.1889 -2.0867 -2.0867 -0.9893 -0.9893 -0.9379 -0.9379 -0.8092 -0.8092 -0.7500 -0.7500 -0.5836 -0.5836 -0.4883 -0.4883 -0.3337 -0.3337 -0.3186 -0.3186 -0.1647 -0.1647 -0.1246 -0.1246 0.0110 0.0110 0.0484 0.0484 0.6533 0.6533 0.8499 0.8499 1.2729 1.2729 1.4219 1.4219 1.4602 1.4602 1.5309 1.5309 1.7335 1.7335 1.9401 1.9401 2.5483 2.5483 2.6290 2.6290 2.8814 2.8814 3.1447 3.1447 3.5009 3.5009 3.8395 3.8395 6.3465 6.3465 6.6040 6.6040 6.7133 6.7133 6.8604 6.8604 7.1170 7.1170 7.4142 7.4142 8.6221 8.6221 8.9660 8.9660 9.3582 9.3582 9.7368 9.7368 10.9543 10.9543 11.2213 11.2213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000 0.4682-0.7389 ( 9971 PWs) bands (ev): -21.6805 -21.6805 -21.6674 -21.6674 -21.6548 -21.6548 -21.6418 -21.6418 -16.8383 -16.8383 -16.8211 -16.8211 -16.8095 -16.8095 -16.7926 -16.7926 -6.6573 -6.6573 -6.5897 -6.5897 -6.5470 -6.5470 -6.4560 -6.4560 -4.0421 -4.0421 -4.0234 -4.0234 -3.9593 -3.9593 -3.8242 -3.8242 -3.7628 -3.7628 -3.6061 -3.6061 -3.4810 -3.4810 -3.4143 -3.4143 -3.2983 -3.2983 -3.2633 -3.2633 -3.1242 -3.1242 -3.0849 -3.0849 -2.5300 -2.5300 -2.4752 -2.4752 -2.4313 -2.4313 -2.4129 -2.4129 -2.2923 -2.2923 -2.2000 -2.2000 -2.1617 -2.1617 -2.0870 -2.0870 -1.0062 -1.0062 -0.9477 -0.9477 -0.7732 -0.7732 -0.7358 -0.7358 -0.5760 -0.5760 -0.5125 -0.5125 -0.3541 -0.3541 -0.2984 -0.2984 -0.2062 -0.2062 -0.0974 -0.0974 0.0343 0.0343 0.1584 0.1584 0.6949 0.6949 0.9219 0.9219 1.2103 1.2103 1.3416 1.3416 1.3844 1.3844 1.5654 1.5654 1.6868 1.6868 2.1154 2.1154 2.3877 2.3877 2.5148 2.5148 3.0468 3.0468 3.0658 3.0658 3.5038 3.5038 3.8220 3.8220 6.4781 6.4781 6.5526 6.5526 6.6287 6.6287 6.7484 6.7484 6.8623 6.8623 7.6197 7.6197 8.7139 8.7139 8.8352 8.8352 9.4431 9.4431 9.5756 9.5756 10.9634 10.9634 11.3056 11.3056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000 0.9364-0.3188 ( 9966 PWs) bands (ev): -21.6829 -21.6829 -21.6753 -21.6753 -21.6283 -21.6283 -21.6215 -21.6215 -16.8704 -16.8704 -16.8554 -16.8554 -16.8155 -16.8155 -16.8033 -16.8033 -6.6422 -6.6422 -6.5957 -6.5957 -6.5113 -6.5113 -6.4337 -6.4337 -4.1045 -4.1045 -4.0794 -4.0794 -3.8724 -3.8724 -3.8363 -3.8363 -3.7774 -3.7774 -3.7297 -3.7297 -3.4548 -3.4548 -3.3291 -3.3291 -3.2801 -3.2801 -3.2249 -3.2249 -3.1786 -3.1786 -3.0310 -3.0310 -2.5604 -2.5604 -2.5040 -2.5040 -2.4592 -2.4592 -2.4131 -2.4131 -2.3304 -2.3304 -2.1730 -2.1730 -2.0989 -2.0989 -2.0544 -2.0544 -0.9855 -0.9855 -0.8879 -0.8879 -0.7637 -0.7637 -0.7197 -0.7197 -0.5079 -0.5079 -0.4291 -0.4291 -0.4245 -0.4245 -0.2919 -0.2919 -0.2027 -0.2027 -0.0810 -0.0810 0.0426 0.0426 0.1036 0.1036 0.8809 0.8809 0.9561 0.9561 1.2893 1.2893 1.4099 1.4099 1.4482 1.4482 1.6043 1.6043 1.7428 1.7428 2.2557 2.2557 2.3960 2.3960 2.6913 2.6913 3.0024 3.0024 3.0250 3.0250 3.2819 3.2819 3.8592 3.8592 6.1521 6.1521 6.4602 6.4602 6.5644 6.5644 6.7071 6.7071 6.9209 6.9209 7.6384 7.6384 8.2594 8.2594 8.4631 8.4631 9.4845 9.4845 9.6595 9.6595 10.5148 10.5148 11.0290 11.0290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000 0.9364 0.2608 ( 9965 PWs) bands (ev): -21.6713 -21.6713 -21.6630 -21.6630 -21.6408 -21.6408 -21.6333 -21.6333 -16.8532 -16.8532 -16.8409 -16.8409 -16.8317 -16.8317 -16.8192 -16.8192 -6.5783 -6.5783 -6.5751 -6.5751 -6.5168 -6.5168 -6.5136 -6.5136 -3.9946 -3.9946 -3.9608 -3.9608 -3.9374 -3.9374 -3.8751 -3.8751 -3.6642 -3.6642 -3.5965 -3.5965 -3.5438 -3.5438 -3.4816 -3.4816 -3.3290 -3.3290 -3.2833 -3.2833 -3.1915 -3.1915 -3.0975 -3.0975 -2.5498 -2.5498 -2.4916 -2.4916 -2.4498 -2.4498 -2.4004 -2.4004 -2.2468 -2.2468 -2.2087 -2.2087 -2.1064 -2.1064 -2.0543 -2.0543 -0.9499 -0.9499 -0.9094 -0.9094 -0.7647 -0.7647 -0.7153 -0.7153 -0.5332 -0.5332 -0.4963 -0.4963 -0.3731 -0.3731 -0.2964 -0.2964 -0.2367 -0.2367 -0.2168 -0.2168 0.0429 0.0429 0.0834 0.0834 0.8637 0.8637 0.9082 0.9082 1.1624 1.1624 1.4856 1.4856 1.6174 1.6174 1.7383 1.7383 1.8857 1.8857 2.1813 2.1813 2.4855 2.4855 2.6006 2.6006 2.8187 2.8187 2.9148 2.9148 3.6085 3.6085 3.6742 3.6742 6.3863 6.3863 6.5329 6.5329 6.6767 6.6767 6.7458 6.7458 7.0799 7.0799 7.3248 7.3248 8.1224 8.1224 8.2696 8.2696 9.3671 9.3671 9.7163 9.7163 10.8000 10.8000 10.8923 10.8923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000 0.9364-0.8983 ( 9982 PWs) bands (ev): -21.6679 -21.6679 -21.6603 -21.6603 -21.6439 -21.6439 -21.6362 -21.6362 -16.8599 -16.8599 -16.8446 -16.8446 -16.8267 -16.8267 -16.8141 -16.8141 -6.6729 -6.6729 -6.5587 -6.5587 -6.5290 -6.5290 -6.4093 -6.4093 -4.1137 -4.1137 -4.1011 -4.1011 -3.8849 -3.8849 -3.7813 -3.7813 -3.7307 -3.7307 -3.5843 -3.5843 -3.4752 -3.4752 -3.3902 -3.3902 -3.3140 -3.3140 -3.2730 -3.2730 -3.1486 -3.1486 -3.0402 -3.0402 -2.5960 -2.5960 -2.5341 -2.5341 -2.4585 -2.4585 -2.4145 -2.4145 -2.3346 -2.3346 -2.1714 -2.1714 -2.1389 -2.1389 -2.0407 -2.0407 -0.9719 -0.9719 -0.9167 -0.9167 -0.7549 -0.7549 -0.7204 -0.7204 -0.5290 -0.5290 -0.4611 -0.4611 -0.3399 -0.3399 -0.2876 -0.2876 -0.2162 -0.2162 -0.1305 -0.1305 0.0376 0.0376 0.0941 0.0941 0.8197 0.8197 0.9789 0.9789 1.1392 1.1392 1.3995 1.3995 1.4551 1.4551 1.8048 1.8048 1.8741 1.8741 2.2324 2.2324 2.4443 2.4443 2.6791 2.6791 2.9199 2.9199 2.9478 2.9478 3.3060 3.3060 3.8803 3.8803 6.3533 6.3533 6.4947 6.4947 6.6705 6.6705 6.7109 6.7109 6.8190 6.8190 7.5317 7.5317 8.2016 8.2016 8.2985 8.2985 9.3450 9.3450 9.4233 9.4233 10.7386 10.7386 11.0563 11.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.0000-0.0000 ( 9928 PWs) bands (ev): -21.7043 -21.7043 -21.6959 -21.6959 -21.6373 -21.6373 -21.6294 -21.6294 -16.8248 -16.8248 -16.8167 -16.8167 -16.7880 -16.7880 -16.7784 -16.7784 -6.6914 -6.6914 -6.6631 -6.6631 -6.4873 -6.4873 -6.4348 -6.4348 -4.1440 -4.1440 -4.1119 -4.1119 -3.8518 -3.8518 -3.7804 -3.7804 -3.6743 -3.6743 -3.6503 -3.6503 -3.5717 -3.5717 -3.4873 -3.4873 -3.3050 -3.3050 -3.2110 -3.2110 -3.0733 -3.0733 -2.9663 -2.9663 -2.4654 -2.4654 -2.4598 -2.4598 -2.4296 -2.4296 -2.3721 -2.3721 -2.2913 -2.2913 -2.2715 -2.2715 -2.1936 -2.1936 -2.1528 -2.1528 -0.9958 -0.9958 -0.9597 -0.9597 -0.8340 -0.8340 -0.7589 -0.7589 -0.6192 -0.6192 -0.5676 -0.5676 -0.3471 -0.3471 -0.3187 -0.3187 -0.1474 -0.1474 -0.1046 -0.1046 0.0026 0.0026 0.0444 0.0444 0.8563 0.8563 0.9148 0.9148 1.0844 1.0844 1.1036 1.1036 1.3075 1.3075 1.3872 1.3872 1.9127 1.9127 2.1693 2.1693 2.2737 2.2737 2.4564 2.4564 3.0777 3.0777 3.2751 3.2751 3.6271 3.6271 3.7369 3.7369 6.2297 6.2297 6.3663 6.3663 6.8899 6.8899 6.8994 6.8994 7.3952 7.3952 7.5430 7.5430 8.7915 8.7915 9.0854 9.0854 10.4494 10.4494 10.5386 10.5386 10.9580 10.9580 11.0417 11.0417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333-0.0000 0.5796 ( 9941 PWs) bands (ev): -21.6881 -21.6881 -21.6807 -21.6807 -21.6525 -21.6525 -21.6454 -21.6454 -16.8175 -16.8175 -16.8114 -16.8114 -16.7937 -16.7937 -16.7868 -16.7868 -6.6357 -6.6357 -6.6232 -6.6232 -6.5315 -6.5315 -6.5024 -6.5024 -4.0269 -4.0269 -4.0130 -4.0130 -3.9044 -3.9044 -3.8428 -3.8428 -3.7056 -3.7056 -3.6374 -3.6374 -3.5595 -3.5595 -3.4973 -3.4973 -3.2974 -3.2974 -3.2157 -3.2157 -3.1403 -3.1403 -3.0748 -3.0748 -2.4810 -2.4810 -2.4568 -2.4568 -2.3963 -2.3963 -2.3538 -2.3538 -2.2660 -2.2660 -2.2421 -2.2421 -2.1927 -2.1927 -2.1380 -2.1380 -0.9996 -0.9996 -0.9683 -0.9683 -0.8144 -0.8144 -0.7560 -0.7560 -0.5931 -0.5931 -0.5419 -0.5419 -0.4069 -0.4069 -0.3678 -0.3678 -0.1135 -0.1135 -0.0890 -0.0890 0.0511 0.0511 0.0843 0.0843 0.7230 0.7230 0.7743 0.7743 1.2507 1.2507 1.2842 1.2842 1.4110 1.4110 1.4949 1.4949 1.7986 1.7986 1.9080 1.9080 2.3450 2.3450 2.4718 2.4718 2.9713 2.9713 3.1205 3.1205 3.7084 3.7084 3.7543 3.7543 6.3560 6.3560 6.4608 6.4608 6.8059 6.8059 6.8609 6.8609 7.2274 7.2274 7.3093 7.3093 8.7300 8.7300 8.9069 8.9069 10.6146 10.6146 10.6406 10.6406 10.8267 10.8267 11.0362 11.0362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.4682-0.1594 ( 9934 PWs) bands (ev): -21.6956 -21.6956 -21.6887 -21.6887 -21.6333 -21.6333 -21.6268 -21.6268 -16.8403 -16.8403 -16.8330 -16.8330 -16.7975 -16.7975 -16.7892 -16.7892 -6.6228 -6.6228 -6.6124 -6.6124 -6.5149 -6.5149 -6.5080 -6.5080 -4.0351 -4.0351 -4.0024 -4.0024 -3.8958 -3.8958 -3.8407 -3.8407 -3.7603 -3.7603 -3.6955 -3.6955 -3.5443 -3.5443 -3.4637 -3.4637 -3.2932 -3.2932 -3.2635 -3.2635 -3.1108 -3.1108 -3.0150 -3.0150 -2.5529 -2.5529 -2.4797 -2.4797 -2.3838 -2.3838 -2.3542 -2.3542 -2.2786 -2.2786 -2.2215 -2.2215 -2.1269 -2.1269 -2.1044 -2.1044 -0.9855 -0.9855 -0.9416 -0.9416 -0.7929 -0.7929 -0.7542 -0.7542 -0.5684 -0.5684 -0.5306 -0.5306 -0.3514 -0.3514 -0.2939 -0.2939 -0.2173 -0.2173 -0.1573 -0.1573 0.0268 0.0268 0.0519 0.0519 0.8779 0.8779 0.9665 0.9665 1.1810 1.1810 1.2442 1.2442 1.3349 1.3349 1.4336 1.4336 1.8633 1.8633 2.2302 2.2302 2.4095 2.4095 2.5002 2.5002 2.9144 2.9144 3.0858 3.0858 3.6663 3.6663 3.7026 3.7026 6.2991 6.2991 6.4088 6.4088 6.7766 6.7766 6.8689 6.8689 7.2423 7.2423 7.5662 7.5662 8.7503 8.7503 8.9570 8.9570 9.5450 9.5450 9.7114 9.7114 10.9559 10.9559 11.1282 11.1282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.4682 0.4202 ( 9955 PWs) bands (ev): -21.6833 -21.6833 -21.6765 -21.6765 -21.6456 -21.6456 -21.6393 -21.6393 -16.8280 -16.8280 -16.8234 -16.8234 -16.8076 -16.8076 -16.8019 -16.8019 -6.6847 -6.6847 -6.6404 -6.6404 -6.4818 -6.4818 -6.4248 -6.4248 -4.1210 -4.1210 -4.0942 -4.0942 -3.9012 -3.9012 -3.8155 -3.8155 -3.6132 -3.6132 -3.5860 -3.5860 -3.5164 -3.5164 -3.4411 -3.4411 -3.3288 -3.3288 -3.2665 -3.2665 -3.0892 -3.0892 -3.0505 -3.0505 -2.5532 -2.5532 -2.5028 -2.5028 -2.4133 -2.4133 -2.3777 -2.3777 -2.2834 -2.2834 -2.2440 -2.2440 -2.1912 -2.1912 -2.1088 -2.1088 -0.9885 -0.9885 -0.9407 -0.9407 -0.8053 -0.8053 -0.7295 -0.7295 -0.5833 -0.5833 -0.5300 -0.5300 -0.3263 -0.3263 -0.2934 -0.2934 -0.1663 -0.1663 -0.1166 -0.1166 -0.0058 -0.0058 0.0510 0.0510 0.6692 0.6692 0.7673 0.7673 1.3169 1.3169 1.3952 1.3952 1.4465 1.4465 1.4938 1.4938 1.8612 1.8612 2.0296 2.0296 2.4557 2.4557 2.4973 2.4973 3.0407 3.0407 3.1389 3.1389 3.5466 3.5466 3.7208 3.7208 6.3902 6.3902 6.4987 6.4987 6.8003 6.8003 6.8542 6.8542 7.1686 7.1686 7.3254 7.3254 8.7310 8.7310 8.9511 8.9511 9.4497 9.4497 9.6676 9.6676 10.8992 10.8992 11.1122 11.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.4682-0.7389 ( 9956 PWs) bands (ev): -21.6782 -21.6782 -21.6722 -21.6722 -21.6500 -21.6500 -21.6441 -21.6441 -16.8354 -16.8354 -16.8278 -16.8278 -16.8029 -16.8029 -16.7955 -16.7955 -6.6474 -6.6474 -6.6191 -6.6191 -6.5121 -6.5121 -6.4715 -6.4715 -4.0400 -4.0400 -4.0237 -4.0237 -3.9349 -3.9349 -3.8688 -3.8688 -3.7218 -3.7218 -3.6535 -3.6535 -3.4734 -3.4734 -3.3997 -3.3997 -3.3064 -3.3064 -3.2110 -3.2110 -3.1600 -3.1600 -3.0934 -3.0934 -2.5244 -2.5244 -2.4907 -2.4907 -2.4197 -2.4197 -2.3989 -2.3989 -2.2921 -2.2921 -2.2273 -2.2273 -2.1469 -2.1469 -2.0877 -2.0877 -0.9909 -0.9909 -0.9570 -0.9570 -0.7931 -0.7931 -0.7357 -0.7357 -0.5509 -0.5509 -0.5041 -0.5041 -0.3724 -0.3724 -0.3200 -0.3200 -0.1387 -0.1387 -0.0746 -0.0746 0.0173 0.0173 0.0821 0.0821 0.7319 0.7319 0.8515 0.8515 1.2538 1.2538 1.3306 1.3306 1.3865 1.3865 1.4476 1.4476 1.9162 1.9162 2.1712 2.1712 2.3180 2.3180 2.4938 2.4938 2.9931 2.9931 3.0270 3.0270 3.5924 3.5924 3.7479 3.7479 6.4326 6.4326 6.4851 6.4851 6.6752 6.6752 6.8059 6.8059 7.0552 7.0552 7.4521 7.4521 8.7203 8.7203 8.8289 8.8289 9.4641 9.4641 9.6140 9.6140 10.9340 10.9340 11.1360 11.1360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.9364-0.3188 ( 9955 PWs) bands (ev): -21.6811 -21.6811 -21.6774 -21.6774 -21.6264 -21.6264 -21.6230 -21.6230 -16.8672 -16.8672 -16.8599 -16.8599 -16.8117 -16.8117 -16.8058 -16.8058 -6.6343 -6.6343 -6.6128 -6.6128 -6.4867 -6.4867 -6.4495 -6.4495 -4.0990 -4.0990 -4.0861 -4.0861 -3.8571 -3.8571 -3.8377 -3.8377 -3.7722 -3.7722 -3.7442 -3.7442 -3.4361 -3.4361 -3.3603 -3.3603 -3.2877 -3.2877 -3.2507 -3.2507 -3.1136 -3.1136 -3.0500 -3.0500 -2.5581 -2.5581 -2.5153 -2.5153 -2.4550 -2.4550 -2.4159 -2.4159 -2.3133 -2.3133 -2.2203 -2.2203 -2.0742 -2.0742 -2.0453 -2.0453 -0.9655 -0.9655 -0.9173 -0.9173 -0.7591 -0.7591 -0.7177 -0.7177 -0.4940 -0.4940 -0.4573 -0.4573 -0.3339 -0.3339 -0.2653 -0.2653 -0.2394 -0.2394 -0.1067 -0.1067 0.0263 0.0263 0.0705 0.0705 0.8184 0.8184 0.8694 0.8694 1.4047 1.4047 1.4220 1.4220 1.5257 1.5257 1.6016 1.6016 1.8343 1.8343 2.0880 2.0880 2.5354 2.5354 2.6803 2.6803 2.9183 2.9183 2.9497 2.9497 3.4459 3.4459 3.7176 3.7176 6.2056 6.2056 6.3481 6.3481 6.7021 6.7021 6.8363 6.8363 6.9687 6.9687 7.4243 7.4243 8.2981 8.2981 8.4012 8.4012 9.4330 9.4330 9.5394 9.5394 10.8082 10.8082 11.0244 11.0244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.9364 0.2608 ( 9966 PWs) bands (ev): -21.6696 -21.6696 -21.6655 -21.6655 -21.6385 -21.6385 -21.6349 -21.6349 -16.8511 -16.8511 -16.8457 -16.8457 -16.8269 -16.8269 -16.8213 -16.8213 -6.5793 -6.5793 -6.5771 -6.5771 -6.5146 -6.5146 -6.5127 -6.5127 -3.9888 -3.9888 -3.9633 -3.9633 -3.9235 -3.9235 -3.8903 -3.8903 -3.6601 -3.6601 -3.6324 -3.6324 -3.5079 -3.5079 -3.4789 -3.4789 -3.3299 -3.3299 -3.2889 -3.2889 -3.1785 -3.1785 -3.1168 -3.1168 -2.5414 -2.5414 -2.4951 -2.4951 -2.4426 -2.4426 -2.4117 -2.4117 -2.2666 -2.2666 -2.2055 -2.2055 -2.0827 -2.0827 -2.0568 -2.0568 -0.9576 -0.9576 -0.9015 -0.9015 -0.7851 -0.7851 -0.6987 -0.6987 -0.5172 -0.5172 -0.4589 -0.4589 -0.3807 -0.3807 -0.3124 -0.3124 -0.2339 -0.2339 -0.2133 -0.2133 0.0343 0.0343 0.0607 0.0607 0.7825 0.7825 0.8353 0.8353 1.3284 1.3284 1.4580 1.4580 1.6357 1.6357 1.7182 1.7182 1.9742 1.9742 2.1484 2.1484 2.5509 2.5509 2.6046 2.6046 2.7592 2.7592 2.8528 2.8528 3.6220 3.6220 3.6625 3.6625 6.4125 6.4125 6.4866 6.4866 6.6951 6.6951 6.7425 6.7425 7.1503 7.1503 7.2743 7.2743 8.1266 8.1266 8.2614 8.2614 9.4597 9.4597 9.6692 9.6692 10.7445 10.7445 10.8399 10.8399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.9364-0.8983 ( 9971 PWs) bands (ev): -21.6664 -21.6664 -21.6627 -21.6627 -21.6414 -21.6414 -21.6377 -21.6377 -16.8570 -16.8570 -16.8498 -16.8498 -16.8221 -16.8221 -16.8163 -16.8163 -6.6562 -6.6562 -6.6103 -6.6103 -6.4760 -6.4760 -6.4274 -6.4274 -4.1123 -4.1123 -4.1015 -4.1015 -3.8649 -3.8649 -3.8146 -3.8146 -3.7010 -3.7010 -3.6381 -3.6381 -3.4474 -3.4474 -3.4064 -3.4064 -3.2769 -3.2769 -3.2397 -3.2397 -3.1522 -3.1522 -3.0858 -3.0858 -2.5758 -2.5758 -2.5402 -2.5402 -2.4769 -2.4769 -2.4210 -2.4210 -2.3044 -2.3044 -2.2173 -2.2173 -2.1123 -2.1123 -2.0387 -2.0387 -0.9727 -0.9727 -0.9146 -0.9146 -0.7654 -0.7654 -0.7033 -0.7033 -0.5046 -0.5046 -0.4638 -0.4638 -0.3213 -0.3213 -0.2685 -0.2685 -0.2258 -0.2258 -0.1425 -0.1425 0.0284 0.0284 0.0592 0.0592 0.7874 0.7874 0.8442 0.8442 1.2888 1.2888 1.3759 1.3759 1.5176 1.5176 1.6597 1.6597 2.0641 2.0641 2.2182 2.2182 2.4818 2.4818 2.6399 2.6399 2.8757 2.8757 2.9520 2.9520 3.4261 3.4261 3.7161 3.7161 6.3789 6.3789 6.4505 6.4505 6.6644 6.6644 6.7385 6.7385 6.9981 6.9981 7.3656 7.3656 8.1977 8.1977 8.2960 8.2960 9.3595 9.3595 9.4716 9.4716 10.7835 10.7835 10.9677 10.9677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 5.1326 ev ! total energy = -738.79057859 Ry Harris-Foulkes estimate = -738.79057859 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -300.75106201 Ry hartree contribution = 221.42320569 Ry xc contribution = -209.71383420 Ry ewald contribution = -449.74888806 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file HgNO2.save init_run : 3.75s CPU 3.89s WALL ( 1 calls) electrons : 151.24s CPU 153.84s WALL ( 1 calls) Called by init_run: wfcinit : 3.01s CPU 3.09s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 132.14s CPU 133.54s WALL ( 14 calls) sum_band : 17.15s CPU 17.83s WALL ( 14 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.20s CPU 0.20s WALL ( 15 calls) newd : 1.58s CPU 2.07s WALL ( 15 calls) mix_rho : 0.14s CPU 0.14s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.17s WALL ( 464 calls) cegterg : 130.00s CPU 131.32s WALL ( 224 calls) Called by sum_band: sum_band:bec : 1.51s CPU 1.50s WALL ( 224 calls) addusdens : 0.92s CPU 1.33s WALL ( 14 calls) Called by *egterg: h_psi : 79.88s CPU 81.08s WALL ( 975 calls) s_psi : 7.19s CPU 7.11s WALL ( 975 calls) g_psi : 0.11s CPU 0.11s WALL ( 735 calls) cdiaghg : 30.78s CPU 30.85s WALL ( 959 calls) cegterg:over : 6.20s CPU 6.24s WALL ( 735 calls) cegterg:upda : 3.64s CPU 3.67s WALL ( 735 calls) cegterg:last : 2.06s CPU 2.10s WALL ( 262 calls) cdiaghg:chol : 1.52s CPU 1.51s WALL ( 959 calls) cdiaghg:inve : 1.14s CPU 1.16s WALL ( 959 calls) cdiaghg:para : 2.32s CPU 2.28s WALL ( 1918 calls) Called by h_psi: h_psi:vloc : 67.73s CPU 68.92s WALL ( 975 calls) h_psi:vnl : 11.91s CPU 11.96s WALL ( 975 calls) add_vuspsi : 5.85s CPU 5.90s WALL ( 975 calls) General routines calbec : 8.04s CPU 8.07s WALL ( 1199 calls) fft : 0.62s CPU 0.57s WALL ( 449 calls) ffts : 0.04s CPU 0.04s WALL ( 116 calls) fftw : 74.16s CPU 75.49s WALL ( 439684 calls) interpolate : 0.20s CPU 0.19s WALL ( 116 calls) Parallel routines fft_scatter : 46.29s CPU 47.28s WALL ( 440249 calls) PWSCF : 2m41.40s CPU 2m45.70s WALL This run was terminated on: 0:28:29 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=