Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:32 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 126 37 10 9537 1503 230 Max 127 38 11 9540 1532 234 Sum 4543 1339 389 343397 54739 8335 bravais-lattice index = 14 lattice parameter (alat) = 7.8229 a.u. unit-cell volume = 1258.5162 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 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)= 7.822899 celldm(2)= 1.463729 celldm(3)= 1.832935 celldm(4)= 0.199864 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.463729 0.000000 ) a(3) = ( 0.000000 0.366337 1.795953 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.683186 -0.139356 ) b(3) = ( 0.000000 0.000000 0.556807 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) O 6.00 15.99940 O( 1.00) Bi 15.00 208.98040 Bi( 1.00) Cl 7.00 35.45300 Cl( 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 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1856025), wk = 0.0333333 k( 3) = ( 0.0000000 0.1707966 -0.0348390), wk = 0.0333333 k( 4) = ( 0.0000000 0.1707966 0.1507635), wk = 0.0333333 k( 5) = ( 0.0000000 0.1707966 -0.2204415), wk = 0.0333333 k( 6) = ( 0.0000000 -0.3415932 0.0696780), wk = 0.0166667 k( 7) = ( 0.0000000 -0.3415932 0.2552805), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.1856025), wk = 0.0666667 k( 10) = ( 0.2000000 0.1707966 -0.0348390), wk = 0.0666667 k( 11) = ( 0.2000000 0.1707966 0.1507635), wk = 0.0666667 k( 12) = ( 0.2000000 0.1707966 -0.2204415), wk = 0.0666667 k( 13) = ( 0.2000000 -0.3415932 0.0696780), wk = 0.0333333 k( 14) = ( 0.2000000 -0.3415932 0.2552805), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.1856025), wk = 0.0666667 k( 17) = ( 0.4000000 0.1707966 -0.0348390), wk = 0.0666667 k( 18) = ( 0.4000000 0.1707966 0.1507635), wk = 0.0666667 k( 19) = ( 0.4000000 0.1707966 -0.2204415), wk = 0.0666667 k( 20) = ( 0.4000000 -0.3415932 0.0696780), wk = 0.0333333 k( 21) = ( 0.4000000 -0.3415932 0.2552805), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 11) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 12) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 13) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 18) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 19) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0666667 k( 20) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 343397 G-vectors FFT dimensions: ( 64, 96, 120) Smooth grid: 54739 G-vectors FFT dimensions: ( 36, 50, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 410, 110) NL pseudopotentials 0.81 Mb ( 205, 260) Each V/rho on FFT grid 0.38 Mb ( 24576) Each G-vector array 0.07 Mb ( 9538) G-vector shells 0.07 Mb ( 9223) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.75 Mb ( 410, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.87 Mb ( 260, 2, 110) Arrays for rho mixing 3.00 Mb ( 24576, 8) Initial potential from superposition of free atoms starting charge 91.99054, renormalised to 92.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 70.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 14.8 secs total energy = -707.72161722 Ry Harris-Foulkes estimate = -709.90473134 Ry estimated scf accuracy < 2.80754667 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-03, avg # of iterations = 4.1 total cpu time spent up to now is 25.4 secs total energy = -706.86543197 Ry Harris-Foulkes estimate = -711.46512013 Ry estimated scf accuracy < 13.03531085 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-03, avg # of iterations = 3.1 total cpu time spent up to now is 35.1 secs total energy = -709.29968961 Ry Harris-Foulkes estimate = -709.49839595 Ry estimated scf accuracy < 0.61682031 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-04, avg # of iterations = 1.6 total cpu time spent up to now is 41.8 secs total energy = -709.34168008 Ry Harris-Foulkes estimate = -709.36739417 Ry estimated scf accuracy < 0.10348714 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 4.1 total cpu time spent up to now is 51.7 secs total energy = -709.35826983 Ry Harris-Foulkes estimate = -709.36629810 Ry estimated scf accuracy < 0.02319050 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-05, avg # of iterations = 3.1 total cpu time spent up to now is 59.3 secs total energy = -709.36128446 Ry Harris-Foulkes estimate = -709.36198792 Ry estimated scf accuracy < 0.00145443 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 5.1 total cpu time spent up to now is 72.1 secs total energy = -709.36201645 Ry Harris-Foulkes estimate = -709.36221654 Ry estimated scf accuracy < 0.00065429 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-07, avg # of iterations = 1.2 total cpu time spent up to now is 78.7 secs total energy = -709.36202350 Ry Harris-Foulkes estimate = -709.36207888 Ry estimated scf accuracy < 0.00016205 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 3.0 total cpu time spent up to now is 87.3 secs total energy = -709.36207068 Ry Harris-Foulkes estimate = -709.36207525 Ry estimated scf accuracy < 0.00001290 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 2.7 total cpu time spent up to now is 94.9 secs total energy = -709.36207141 Ry Harris-Foulkes estimate = -709.36207257 Ry estimated scf accuracy < 0.00000302 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 103.7 secs total energy = -709.36207272 Ry Harris-Foulkes estimate = -709.36207286 Ry estimated scf accuracy < 0.00000040 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-10, avg # of iterations = 2.9 total cpu time spent up to now is 111.4 secs total energy = -709.36207273 Ry Harris-Foulkes estimate = -709.36207277 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-11, avg # of iterations = 3.1 total cpu time spent up to now is 120.6 secs total energy = -709.36207277 Ry Harris-Foulkes estimate = -709.36207278 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-11, avg # of iterations = 1.3 total cpu time spent up to now is 127.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6865 PWs) bands (ev): -16.4223 -16.4223 -16.3878 -16.3878 -16.3811 -16.3811 -16.3546 -16.3546 -13.6481 -13.6481 -13.5859 -13.5859 -13.4490 -13.4490 -13.4433 -13.4433 -13.3621 -13.3621 -13.3510 -13.3510 -11.2263 -11.2263 -9.8989 -9.8989 -9.4917 -9.4917 -8.9385 -8.9385 -7.0385 -7.0385 -6.7802 -6.7802 -1.9045 -1.9045 -0.8200 -0.8200 -0.0688 -0.0688 0.1121 0.1121 0.1376 0.1376 0.3751 0.3751 0.5284 0.5284 0.7951 0.7951 0.8343 0.8343 0.8989 0.8989 0.9343 0.9343 1.1666 1.1666 1.9510 1.9510 2.9413 2.9413 3.2290 3.2290 3.4807 3.4807 3.8926 3.8926 3.9883 3.9883 4.5398 4.5398 4.6832 4.6832 4.7390 4.7390 5.3235 5.3235 5.5644 5.5644 5.6550 5.6550 5.6979 5.6979 5.9149 5.9149 5.9717 5.9717 6.1321 6.1321 6.4247 6.4247 6.6995 6.6995 9.7447 9.7447 10.3546 10.3546 10.8478 10.8478 11.9379 11.9379 12.1883 12.1883 12.5547 12.5547 13.3422 13.3422 13.4530 13.4530 14.3812 14.3812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.1856 ( 6857 PWs) bands (ev): -16.4222 -16.4222 -16.3876 -16.3876 -16.3810 -16.3810 -16.3550 -16.3550 -13.6481 -13.6481 -13.5844 -13.5844 -13.4487 -13.4487 -13.4461 -13.4461 -13.3619 -13.3619 -13.3510 -13.3510 -11.1840 -11.1840 -10.0861 -10.0861 -9.2818 -9.2818 -9.0015 -9.0015 -7.0193 -7.0193 -6.7994 -6.7994 -1.9571 -1.9571 -0.7294 -0.7294 -0.0585 -0.0585 0.0813 0.0813 0.1567 0.1567 0.3812 0.3812 0.5387 0.5387 0.7312 0.7312 0.8599 0.8599 0.9365 0.9365 0.9568 0.9568 1.1873 1.1873 2.0085 2.0085 2.8161 2.8161 3.0920 3.0920 3.4732 3.4732 3.6648 3.6648 4.0969 4.0969 4.3207 4.3207 4.7776 4.7776 5.0252 5.0252 5.1206 5.1206 5.6298 5.6298 5.7172 5.7172 5.8629 5.8629 5.9336 5.9336 6.0310 6.0310 6.0908 6.0908 6.5074 6.5074 6.6860 6.6860 9.7639 9.7639 10.2001 10.2001 11.0745 11.0745 11.9682 11.9682 12.1802 12.1802 12.6712 12.6712 13.3527 13.3527 13.4773 13.4773 13.7328 13.7328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1708-0.0348 ( 6861 PWs) bands (ev): -16.4224 -16.4224 -16.3870 -16.3870 -16.3809 -16.3809 -16.3554 -16.3554 -13.6483 -13.6483 -13.5857 -13.5857 -13.4490 -13.4490 -13.4430 -13.4430 -13.3607 -13.3607 -13.3528 -13.3528 -11.2190 -11.2190 -9.8994 -9.8994 -9.4900 -9.4900 -8.9394 -8.9394 -7.0579 -7.0579 -6.7755 -6.7755 -2.0107 -2.0107 -0.6398 -0.6398 -0.0617 -0.0617 0.1106 0.1106 0.1380 0.1380 0.3351 0.3351 0.5344 0.5344 0.7436 0.7436 0.8352 0.8352 0.8960 0.8960 0.9132 0.9132 1.1431 1.1431 1.9920 1.9920 2.9615 2.9615 3.3269 3.3269 3.4990 3.4990 3.7981 3.7981 3.9871 3.9871 4.2595 4.2595 4.8128 4.8128 4.9771 4.9771 5.3370 5.3370 5.6037 5.6037 5.6540 5.6540 5.6895 5.6895 5.7584 5.7584 5.9741 5.9741 6.1864 6.1864 6.3618 6.3618 6.6946 6.6946 9.8553 9.8553 10.2115 10.2115 11.1762 11.1762 11.8788 11.8788 12.1403 12.1403 12.6118 12.6118 13.0319 13.0319 13.9686 13.9686 14.7427 14.7427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1708 0.1508 ( 6853 PWs) bands (ev): -16.4224 -16.4224 -16.3868 -16.3868 -16.3808 -16.3808 -16.3557 -16.3557 -13.6484 -13.6484 -13.5843 -13.5843 -13.4486 -13.4486 -13.4460 -13.4460 -13.3606 -13.3606 -13.3528 -13.3528 -11.1781 -11.1781 -10.0818 -10.0818 -9.2819 -9.2819 -9.0016 -9.0016 -7.0346 -7.0346 -6.8007 -6.8007 -2.0647 -2.0647 -0.6473 -0.6473 -0.0497 -0.0497 0.0775 0.0775 0.1590 0.1590 0.3717 0.3717 0.5366 0.5366 0.7192 0.7192 0.8685 0.8685 0.9247 0.9247 0.9467 0.9467 1.2019 1.2019 2.0346 2.0346 2.9575 2.9575 3.1844 3.1844 3.5240 3.5240 3.6664 3.6664 4.1226 4.1226 4.6352 4.6352 4.7552 4.7552 4.9251 4.9251 5.1129 5.1129 5.3974 5.3974 5.6339 5.6339 5.6888 5.6888 5.7480 5.7480 5.9407 5.9407 6.1310 6.1310 6.4378 6.4378 6.6304 6.6304 9.9773 9.9773 10.3447 10.3447 11.4343 11.4343 12.0259 12.0259 12.1295 12.1295 12.8309 12.8309 13.0821 13.0821 13.8785 13.8785 14.1911 14.1911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1708-0.2204 ( 6874 PWs) bands (ev): -16.4224 -16.4224 -16.3868 -16.3868 -16.3808 -16.3808 -16.3557 -16.3557 -13.6484 -13.6484 -13.5843 -13.5843 -13.4490 -13.4490 -13.4456 -13.4456 -13.3606 -13.3606 -13.3528 -13.3528 -11.1774 -11.1774 -10.0828 -10.0828 -9.2823 -9.2823 -9.0031 -9.0031 -7.0414 -7.0414 -6.7935 -6.7935 -2.0073 -2.0073 -0.7130 -0.7130 -0.0440 -0.0440 0.0776 0.0776 0.1645 0.1645 0.3716 0.3716 0.5376 0.5376 0.7270 0.7270 0.8729 0.8729 0.9346 0.9346 0.9656 0.9656 1.1804 1.1804 2.0380 2.0380 2.9416 2.9416 3.1430 3.1430 3.3291 3.3291 3.6017 3.6017 4.1020 4.1020 4.3963 4.3963 4.8747 4.8747 5.2304 5.2304 5.2478 5.2478 5.3722 5.3722 5.6651 5.6651 5.6883 5.6883 5.7966 5.7966 6.0816 6.0816 6.1451 6.1451 6.3889 6.3889 6.6955 6.6955 10.0624 10.0624 10.3004 10.3004 10.9802 10.9802 11.7723 11.7723 12.3531 12.3531 12.8605 12.8605 13.1336 13.1336 13.7408 13.7408 14.0791 14.0791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.3416 0.0697 ( 6846 PWs) bands (ev): -16.4226 -16.4226 -16.3862 -16.3862 -16.3808 -16.3808 -16.3562 -16.3562 -13.6484 -13.6484 -13.5856 -13.5856 -13.4489 -13.4489 -13.4429 -13.4429 -13.3578 -13.3578 -13.3561 -13.3561 -11.2117 -11.2117 -9.9000 -9.9000 -9.4882 -9.4882 -8.9402 -8.9402 -7.0769 -7.0769 -6.7712 -6.7712 -2.0927 -2.0927 -0.4876 -0.4876 -0.0487 -0.0487 0.0856 0.0856 0.1628 0.1628 0.2936 0.2936 0.5274 0.5274 0.7142 0.7142 0.8409 0.8409 0.8768 0.8768 0.8956 0.8956 1.1230 1.1230 2.0327 2.0327 3.1560 3.1560 3.2815 3.2815 3.5418 3.5418 3.6259 3.6259 3.7422 3.7422 4.5173 4.5173 4.9006 4.9006 5.1268 5.1268 5.2742 5.2742 5.3606 5.3606 5.6057 5.6057 5.6977 5.6977 5.8204 5.8204 6.0774 6.0774 6.2083 6.2083 6.2598 6.2598 6.6749 6.6749 9.8602 9.8602 10.3720 10.3720 11.3785 11.3785 11.5812 11.5812 12.4202 12.4202 12.6541 12.6541 12.8736 12.8736 14.3253 14.3253 15.1109 15.1110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.3416 0.2553 ( 6856 PWs) bands (ev): -16.4226 -16.4226 -16.3860 -16.3860 -16.3807 -16.3807 -16.3566 -16.3566 -13.6486 -13.6486 -13.5842 -13.5842 -13.4486 -13.4486 -13.4458 -13.4458 -13.3576 -13.3576 -13.3562 -13.3562 -11.1714 -11.1714 -10.0786 -10.0786 -9.2824 -9.2824 -9.0032 -9.0032 -7.0557 -7.0557 -6.7957 -6.7957 -2.1046 -2.1046 -0.6473 -0.6473 -0.0487 -0.0487 0.0789 0.0789 0.1567 0.1567 0.3787 0.3787 0.5214 0.5214 0.7327 0.7327 0.8771 0.8771 0.9265 0.9265 0.9607 0.9607 1.2047 1.2047 2.0635 2.0635 3.0909 3.0909 3.1722 3.1722 3.5155 3.5155 3.7240 3.7240 3.8667 3.8667 4.6514 4.6514 4.8989 4.8989 5.1423 5.1423 5.1903 5.1903 5.3625 5.3625 5.4735 5.4735 5.6073 5.6073 5.6757 5.6757 5.8905 5.8905 6.1441 6.1441 6.3168 6.3168 6.6346 6.6346 10.0010 10.0010 10.7369 10.7369 11.4472 11.4472 11.7745 11.7745 12.2551 12.2551 12.9136 12.9136 13.0792 13.0792 14.2724 14.2724 14.5113 14.5113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.0000-0.0000 ( 6863 PWs) bands (ev): -16.4241 -16.4241 -16.3851 -16.3851 -16.3658 -16.3658 -16.3523 -16.3523 -13.6588 -13.6588 -13.5313 -13.5313 -13.4554 -13.4554 -13.4215 -13.4215 -13.3697 -13.3697 -13.3580 -13.3580 -11.0343 -11.0343 -9.8373 -9.8373 -9.4914 -9.4914 -9.1446 -9.1446 -6.9923 -6.9923 -6.7797 -6.7797 -2.3609 -2.3609 -1.4113 -1.4113 -0.0605 -0.0605 0.1000 0.1000 0.2214 0.2214 0.3816 0.3816 0.5353 0.5353 0.7774 0.7774 0.8272 0.8272 0.9026 0.9026 1.0420 1.0420 1.1591 1.1591 2.3491 2.3491 2.7378 2.7378 3.2412 3.2412 3.7511 3.7511 4.0487 4.0487 4.2027 4.2027 4.3818 4.3818 4.6171 4.6171 4.7886 4.7886 5.2645 5.2645 5.3452 5.3452 5.5231 5.5231 5.6710 5.6710 5.8520 5.8520 5.9463 5.9463 6.0481 6.0481 6.5358 6.5358 6.5774 6.5774 9.9529 9.9529 10.7130 10.7130 11.2713 11.2713 11.9046 11.9046 12.0489 12.0489 12.4560 12.4560 13.1418 13.1418 13.6238 13.6238 14.5521 14.5521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.0000 0.1856 ( 6870 PWs) bands (ev): -16.4241 -16.4241 -16.3849 -16.3849 -16.3658 -16.3658 -16.3524 -16.3524 -13.6587 -13.6587 -13.5299 -13.5299 -13.4570 -13.4570 -13.4222 -13.4222 -13.3692 -13.3692 -13.3580 -13.3580 -10.9972 -10.9972 -9.9913 -9.9913 -9.3372 -9.3372 -9.1815 -9.1815 -6.9768 -6.9768 -6.7947 -6.7947 -2.4093 -2.4093 -1.3469 -1.3469 -0.0486 -0.0486 0.0995 0.0995 0.2236 0.2236 0.3986 0.3986 0.5396 0.5396 0.7723 0.7723 0.8538 0.8538 0.8976 0.8976 1.0448 1.0448 1.1885 1.1885 2.3155 2.3155 2.6771 2.6771 3.3970 3.3970 3.5888 3.5888 3.8134 3.8134 4.1167 4.1167 4.4653 4.4653 4.5404 4.5404 4.7466 4.7466 5.2086 5.2086 5.4348 5.4348 5.5987 5.5987 5.6762 5.6762 5.7417 5.7417 6.0780 6.0780 6.3626 6.3626 6.5189 6.5189 6.7131 6.7131 9.8897 9.8897 10.4780 10.4780 11.2758 11.2758 11.8686 11.8686 12.2870 12.2870 12.6312 12.6312 13.1927 13.1927 13.4724 13.4724 14.1572 14.1572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.1708-0.0348 ( 6855 PWs) bands (ev): -16.4240 -16.4240 -16.3848 -16.3848 -16.3659 -16.3659 -16.3526 -16.3526 -13.6583 -13.6583 -13.5318 -13.5318 -13.4550 -13.4550 -13.4218 -13.4218 -13.3713 -13.3713 -13.3568 -13.3568 -11.0272 -11.0272 -9.8378 -9.8378 -9.4902 -9.4902 -9.1445 -9.1445 -7.0076 -7.0076 -6.7760 -6.7760 -2.4183 -2.4183 -1.3242 -1.3242 -0.0470 -0.0470 0.0960 0.0960 0.1765 0.1765 0.3885 0.3885 0.5230 0.5230 0.7104 0.7104 0.8287 0.8287 0.8895 0.8895 1.0239 1.0239 1.1747 1.1747 2.3970 2.3970 2.7745 2.7745 3.2737 3.2737 3.5577 3.5577 3.9440 3.9440 4.1649 4.1649 4.5473 4.5473 4.7502 4.7502 4.9575 4.9575 5.2468 5.2468 5.4322 5.4322 5.5574 5.5574 5.5976 5.5976 5.7441 5.7441 5.8491 5.8491 6.1923 6.1923 6.5216 6.5216 6.6183 6.6183 9.9499 9.9499 10.6324 10.6324 11.2775 11.2775 11.6780 11.6780 12.2727 12.2727 12.5631 12.5631 13.1882 13.1882 13.7047 13.7047 14.7832 14.7832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.1708 0.1508 ( 6841 PWs) bands (ev): -16.4240 -16.4240 -16.3846 -16.3846 -16.3659 -16.3659 -16.3527 -16.3527 -13.6583 -13.6583 -13.5305 -13.5305 -13.4567 -13.4567 -13.4225 -13.4225 -13.3708 -13.3708 -13.3568 -13.3568 -10.9914 -10.9914 -9.9877 -9.9877 -9.3374 -9.3374 -9.1810 -9.1810 -6.9876 -6.9876 -6.7959 -6.7959 -2.4760 -2.4760 -1.3048 -1.3048 -0.0370 -0.0370 0.0936 0.0936 0.1923 0.1923 0.4098 0.4098 0.5265 0.5265 0.7364 0.7364 0.8495 0.8495 0.8907 0.8907 1.0327 1.0327 1.2116 1.2116 2.3531 2.3531 2.7223 2.7223 3.3122 3.3122 3.8253 3.8253 4.0186 4.0186 4.1396 4.1396 4.4302 4.4302 4.6662 4.6662 4.8037 4.8037 4.9038 4.9038 5.3052 5.3052 5.5892 5.5892 5.7402 5.7402 5.7566 5.7566 6.0542 6.0542 6.1196 6.1196 6.4923 6.4923 6.6691 6.6691 10.0068 10.0068 10.6957 10.6957 11.2415 11.2415 11.9850 11.9850 12.3269 12.3269 12.6406 12.6406 13.2897 13.2897 13.6659 13.6659 14.4423 14.4423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.1708-0.2204 ( 6853 PWs) bands (ev): -16.4240 -16.4240 -16.3846 -16.3846 -16.3659 -16.3659 -16.3527 -16.3527 -13.6583 -13.6583 -13.5305 -13.5305 -13.4567 -13.4567 -13.4224 -13.4224 -13.3708 -13.3708 -13.3568 -13.3568 -10.9908 -10.9908 -9.9883 -9.9883 -9.3374 -9.3374 -9.1822 -9.1822 -6.9941 -6.9941 -6.7906 -6.7906 -2.4363 -2.4363 -1.3151 -1.3151 -0.0403 -0.0403 0.0665 0.0665 0.1973 0.1973 0.3971 0.3971 0.5196 0.5196 0.7233 0.7233 0.8636 0.8636 0.9051 0.9051 1.0393 1.0393 1.2046 1.2046 2.4126 2.4126 2.7828 2.7828 3.2609 3.2609 3.4882 3.4882 3.7959 3.7959 4.0527 4.0527 4.5105 4.5105 4.7412 4.7412 4.8734 4.8734 5.2403 5.2403 5.4653 5.4653 5.5341 5.5341 5.6062 5.6062 5.8068 5.8068 6.1330 6.1330 6.2885 6.2885 6.5125 6.5125 6.6320 6.6320 9.9448 9.9448 10.6200 10.6200 11.0719 11.0719 11.7375 11.7375 12.4184 12.4184 12.6494 12.6494 13.3975 13.3975 13.6883 13.6883 14.2386 14.2386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.3416 0.0697 ( 6868 PWs) bands (ev): -16.4240 -16.4240 -16.3844 -16.3844 -16.3660 -16.3660 -16.3529 -16.3529 -13.6578 -13.6578 -13.5323 -13.5323 -13.4547 -13.4547 -13.4220 -13.4220 -13.3728 -13.3728 -13.3559 -13.3559 -11.0201 -11.0201 -9.8383 -9.8383 -9.4889 -9.4889 -9.1444 -9.1444 -7.0228 -7.0228 -6.7725 -6.7725 -2.4666 -2.4666 -1.2458 -1.2458 -0.0364 -0.0364 0.0971 0.0971 0.1349 0.1349 0.3837 0.3837 0.5119 0.5119 0.6700 0.6700 0.8079 0.8079 0.8783 0.8783 1.0115 1.0115 1.1771 1.1771 2.4481 2.4481 2.8776 2.8776 3.2019 3.2019 3.5216 3.5216 3.6797 3.6797 4.4673 4.4673 4.5567 4.5567 4.7947 4.7947 5.0478 5.0478 5.2444 5.2444 5.3792 5.3792 5.5218 5.5218 5.6392 5.6392 5.6480 5.6480 6.0734 6.0734 6.1579 6.1579 6.4781 6.4781 6.6248 6.6248 9.9446 9.9446 10.6195 10.6195 11.2411 11.2411 11.6818 11.6818 12.3641 12.3641 12.4717 12.4717 13.3491 13.3491 13.8050 13.8050 15.0449 15.0449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000-0.3416 0.2553 ( 6845 PWs) bands (ev): -16.4240 -16.4240 -16.3843 -16.3843 -16.3660 -16.3660 -16.3530 -16.3530 -13.6578 -13.6578 -13.5310 -13.5310 -13.4565 -13.4565 -13.4226 -13.4226 -13.3723 -13.3723 -13.3558 -13.3558 -10.9850 -10.9850 -9.9847 -9.9847 -9.3376 -9.3376 -9.1818 -9.1818 -7.0043 -7.0043 -6.7925 -6.7925 -2.4988 -2.4988 -1.2782 -1.2782 -0.0353 -0.0353 0.0670 0.0670 0.1659 0.1659 0.4020 0.4020 0.5175 0.5175 0.7050 0.7050 0.8610 0.8610 0.8829 0.8829 1.0298 1.0298 1.2144 1.2144 2.4180 2.4180 2.8500 2.8500 3.3259 3.3259 3.6510 3.6510 3.7697 3.7697 4.2915 4.2915 4.4278 4.4278 4.6823 4.6823 4.9831 4.9831 5.1176 5.1176 5.3854 5.3854 5.4732 5.4732 5.6428 5.6428 5.8148 5.8148 5.9895 5.9895 6.2179 6.2179 6.4459 6.4459 6.5600 6.5600 9.9901 9.9901 10.7628 10.7628 11.4683 11.4683 11.8432 11.8432 12.1338 12.1338 12.6478 12.6478 13.5720 13.5720 13.8783 13.8783 14.7008 14.7008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.0000-0.0000 ( 6841 PWs) bands (ev): -16.4082 -16.4082 -16.3916 -16.3916 -16.3537 -16.3537 -16.3461 -16.3461 -13.5988 -13.5988 -13.5302 -13.5302 -13.4464 -13.4464 -13.4199 -13.4199 -13.3693 -13.3693 -13.3558 -13.3558 -10.4918 -10.4918 -9.8181 -9.8181 -9.6072 -9.6072 -9.5226 -9.5226 -6.8895 -6.8895 -6.8060 -6.8060 -2.7587 -2.7587 -2.3789 -2.3789 0.0372 0.0372 0.1272 0.1272 0.2547 0.2547 0.3682 0.3682 0.6259 0.6259 0.7392 0.7392 0.8542 0.8542 0.9038 0.9038 1.0651 1.0651 1.1339 1.1339 2.8201 2.8201 2.9642 2.9642 3.2971 3.2971 3.5566 3.5566 3.8817 3.8817 4.2381 4.2381 4.4103 4.4103 4.5200 4.5200 4.8229 4.8229 4.8985 4.8985 5.3202 5.3202 5.4401 5.4401 5.5624 5.5624 5.5971 5.5971 6.2217 6.2217 6.2627 6.2627 6.4799 6.4799 6.5146 6.5146 10.3749 10.3749 10.8618 10.8618 11.6847 11.6847 11.9204 11.9204 12.3424 12.3424 12.5285 12.5285 13.1109 13.1109 13.4651 13.4651 14.7584 14.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.0000 0.1856 ( 6849 PWs) bands (ev): -16.4082 -16.4082 -16.3916 -16.3916 -16.3537 -16.3537 -16.3460 -16.3460 -13.5989 -13.5989 -13.5302 -13.5302 -13.4467 -13.4467 -13.4193 -13.4193 -13.3693 -13.3693 -13.3559 -13.3559 -10.4693 -10.4693 -9.8254 -9.8254 -9.6837 -9.6837 -9.4674 -9.4674 -6.8830 -6.8830 -6.8108 -6.8108 -2.7777 -2.7777 -2.3532 -2.3532 0.0589 0.0589 0.1382 0.1382 0.2641 0.2641 0.3820 0.3820 0.6282 0.6282 0.7533 0.7533 0.8757 0.8757 0.9064 0.9064 1.0595 1.0595 1.1383 1.1383 2.7047 2.7047 3.0366 3.0366 3.2331 3.2331 3.4045 3.4045 3.8304 3.8304 4.0451 4.0451 4.3201 4.3201 4.5423 4.5423 5.0013 5.0013 5.1244 5.1244 5.2852 5.2852 5.4652 5.4652 5.5877 5.5877 5.8870 5.8870 6.0949 6.0949 6.2391 6.2391 6.3980 6.3980 6.6598 6.6598 10.2578 10.2578 10.7167 10.7167 11.6408 11.6408 11.9783 11.9783 12.3769 12.3769 12.6806 12.6806 13.0466 13.0466 13.2580 13.2580 14.9015 14.9015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.1708-0.0348 ( 6834 PWs) bands (ev): -16.4081 -16.4081 -16.3915 -16.3915 -16.3540 -16.3540 -16.3461 -16.3461 -13.5980 -13.5980 -13.5299 -13.5299 -13.4470 -13.4470 -13.4208 -13.4208 -13.3700 -13.3700 -13.3556 -13.3556 -10.4862 -10.4862 -9.8161 -9.8161 -9.6068 -9.6068 -9.5221 -9.5221 -6.8960 -6.8960 -6.8055 -6.8055 -2.7738 -2.7738 -2.3612 -2.3612 0.0340 0.0340 0.0988 0.0988 0.2294 0.2294 0.3968 0.3968 0.5953 0.5953 0.6902 0.6902 0.8479 0.8479 0.9066 0.9066 1.0478 1.0478 1.1581 1.1581 2.7159 2.7159 2.9536 2.9536 3.1953 3.1953 3.4864 3.4864 3.8848 3.8848 4.1642 4.1642 4.6619 4.6619 4.7013 4.7013 4.8645 4.8645 5.0026 5.0026 5.2491 5.2491 5.3899 5.3899 5.7055 5.7055 5.7533 5.7533 6.1935 6.1935 6.2880 6.2880 6.4747 6.4747 6.6230 6.6230 10.2158 10.2158 10.7799 10.7799 11.5175 11.5175 11.8528 11.8528 12.2611 12.2611 12.5110 12.5110 12.9556 12.9556 13.5982 13.5982 14.8665 14.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.1708 0.1508 ( 6851 PWs) bands (ev): -16.4081 -16.4081 -16.3915 -16.3915 -16.3540 -16.3540 -16.3460 -16.3460 -13.5982 -13.5982 -13.5299 -13.5299 -13.4473 -13.4473 -13.4202 -13.4202 -13.3700 -13.3700 -13.3556 -13.3556 -10.4647 -10.4647 -9.8229 -9.8229 -9.6819 -9.6819 -9.4664 -9.4664 -6.8866 -6.8866 -6.8118 -6.8118 -2.8070 -2.8070 -2.3558 -2.3558 0.0505 0.0505 0.1248 0.1248 0.2360 0.2360 0.4105 0.4105 0.6055 0.6055 0.7132 0.7132 0.8636 0.8636 0.9213 0.9213 1.0464 1.0464 1.1658 1.1658 2.6860 2.6860 2.9798 2.9798 3.1894 3.1894 3.4598 3.4598 3.6435 3.6435 4.1317 4.1317 4.6764 4.6764 4.8898 4.8898 4.9885 4.9885 5.0897 5.0897 5.2610 5.2610 5.4672 5.4672 5.6032 5.6032 5.6735 5.6735 6.0519 6.0519 6.1653 6.1653 6.4525 6.4525 6.6860 6.6860 10.1501 10.1501 10.8463 10.8463 11.4945 11.4945 12.0865 12.0865 12.4025 12.4025 12.6610 12.6610 13.0709 13.0709 13.5369 13.5369 14.5048 14.5048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.1708-0.2204 ( 6836 PWs) bands (ev): -16.4081 -16.4081 -16.3915 -16.3915 -16.3540 -16.3540 -16.3460 -16.3460 -13.5981 -13.5981 -13.5299 -13.5299 -13.4473 -13.4473 -13.4201 -13.4201 -13.3700 -13.3700 -13.3556 -13.3556 -10.4645 -10.4645 -9.8229 -9.8229 -9.6824 -9.6824 -9.4664 -9.4664 -6.8906 -6.8906 -6.8110 -6.8110 -2.7848 -2.7848 -2.3439 -2.3439 0.0362 0.0362 0.1002 0.1002 0.2372 0.2372 0.4111 0.4111 0.5814 0.5814 0.7075 0.7075 0.8712 0.8712 0.9188 0.9188 1.0515 1.0515 1.1662 1.1662 2.7462 2.7462 2.9954 2.9954 3.1747 3.1747 3.4937 3.4937 3.7120 3.7120 3.9257 3.9257 4.3403 4.3403 4.6291 4.6291 5.0855 5.0855 5.1623 5.1623 5.4083 5.4083 5.5531 5.5531 5.7814 5.7814 5.8275 5.8275 6.1219 6.1219 6.2561 6.2561 6.3982 6.3982 6.7516 6.7516 10.0554 10.0554 10.7090 10.7090 11.3355 11.3355 11.8494 11.8494 12.4969 12.4969 12.6434 12.6434 13.0783 13.0783 13.5623 13.5623 14.7180 14.7180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.3416 0.0697 ( 6838 PWs) bands (ev): -16.4080 -16.4080 -16.3914 -16.3914 -16.3542 -16.3542 -16.3460 -16.3460 -13.5972 -13.5972 -13.5296 -13.5296 -13.4474 -13.4474 -13.4216 -13.4216 -13.3706 -13.3706 -13.3554 -13.3554 -10.4806 -10.4806 -9.8141 -9.8141 -9.6064 -9.6064 -9.5216 -9.5216 -6.9026 -6.9026 -6.8052 -6.8052 -2.7871 -2.7871 -2.3446 -2.3446 0.0234 0.0234 0.0754 0.0754 0.2164 0.2164 0.4044 0.4044 0.5698 0.5698 0.6604 0.6604 0.8257 0.8257 0.9141 0.9141 1.0292 1.0292 1.1804 1.1804 2.7039 2.7039 2.7986 2.7986 3.2309 3.2309 3.3227 3.3227 3.8623 3.8623 4.3953 4.3953 4.6478 4.6478 4.8976 4.8976 5.0031 5.0031 5.1136 5.1136 5.1529 5.1529 5.2513 5.2513 5.8371 5.8371 5.8713 5.8713 6.1975 6.1975 6.2850 6.2850 6.6055 6.6055 6.6306 6.6306 10.1331 10.1331 10.6821 10.6821 11.4295 11.4295 11.6646 11.6646 12.2074 12.2074 12.2720 12.2720 13.0141 13.0141 13.7704 13.7704 15.1608 15.1608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000-0.3416 0.2553 ( 6814 PWs) bands (ev): -16.4080 -16.4080 -16.3914 -16.3914 -16.3543 -16.3543 -16.3459 -16.3459 -13.5973 -13.5973 -13.5297 -13.5297 -13.4478 -13.4478 -13.4210 -13.4210 -13.3706 -13.3706 -13.3555 -13.3555 -10.4599 -10.4599 -9.8205 -9.8205 -9.6806 -9.6806 -9.4654 -9.4654 -6.8940 -6.8940 -6.8122 -6.8122 -2.8133 -2.8133 -2.3473 -2.3473 0.0204 0.0204 0.0944 0.0944 0.2185 0.2185 0.4202 0.4202 0.5727 0.5727 0.6821 0.6821 0.8493 0.8493 0.9323 0.9323 1.0384 1.0384 1.1897 1.1897 2.6918 2.6918 2.9402 2.9402 3.2230 3.2230 3.4265 3.4265 3.6054 3.6054 4.0682 4.0682 4.7201 4.7201 4.8214 4.8214 5.0723 5.0723 5.2488 5.2488 5.2839 5.2839 5.5546 5.5546 5.6807 5.6807 5.7651 5.7651 6.0889 6.0889 6.1405 6.1405 6.5232 6.5232 6.7395 6.7395 9.9989 9.9989 10.7304 10.7304 11.4704 11.4704 11.7759 11.7759 12.4112 12.4112 12.6511 12.6511 13.1699 13.1699 13.8509 13.8509 14.4237 14.4237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 7.2782 ev ! total energy = -709.36207277 Ry Harris-Foulkes estimate = -709.36207277 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -282.09903819 Ry hartree contribution = 203.29984625 Ry xc contribution = -162.06977402 Ry ewald contribution = -468.49310681 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file CdBiClO2.save init_run : 3.50s CPU 3.85s WALL ( 1 calls) electrons : 112.51s CPU 120.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.93s CPU 1.98s WALL ( 1 calls) potinit : 0.31s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 87.15s CPU 88.29s WALL ( 14 calls) sum_band : 19.03s CPU 22.10s WALL ( 14 calls) v_of_rho : 0.27s CPU 0.28s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.25s CPU 0.25s WALL ( 15 calls) newd : 6.14s CPU 9.69s WALL ( 15 calls) mix_rho : 0.16s CPU 0.16s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.30s WALL ( 609 calls) cegterg : 83.06s CPU 84.10s WALL ( 294 calls) Called by sum_band: sum_band:bec : 2.36s CPU 2.36s WALL ( 294 calls) addusdens : 5.38s CPU 8.30s WALL ( 14 calls) Called by *egterg: h_psi : 47.64s CPU 48.31s WALL ( 1186 calls) s_psi : 5.24s CPU 5.19s WALL ( 1186 calls) g_psi : 0.10s CPU 0.13s WALL ( 871 calls) cdiaghg : 21.09s CPU 21.28s WALL ( 1165 calls) cegterg:over : 3.84s CPU 3.79s WALL ( 871 calls) cegterg:upda : 2.88s CPU 2.94s WALL ( 871 calls) cegterg:last : 1.15s CPU 1.18s WALL ( 294 calls) cdiaghg:chol : 1.30s CPU 1.30s WALL ( 1165 calls) cdiaghg:inve : 0.92s CPU 0.96s WALL ( 1165 calls) cdiaghg:para : 1.55s CPU 1.73s WALL ( 2330 calls) Called by h_psi: h_psi:vloc : 36.48s CPU 37.17s WALL ( 1186 calls) h_psi:vnl : 10.99s CPU 10.97s WALL ( 1186 calls) add_vuspsi : 5.92s CPU 5.95s WALL ( 1186 calls) General routines calbec : 6.97s CPU 6.96s WALL ( 1480 calls) fft : 0.74s CPU 0.75s WALL ( 449 calls) ffts : 0.01s CPU 0.02s WALL ( 116 calls) fftw : 36.97s CPU 37.66s WALL ( 401360 calls) interpolate : 0.16s CPU 0.17s WALL ( 116 calls) Parallel routines fft_scatter : 14.07s CPU 14.27s WALL ( 401925 calls) PWSCF : 2m 1.68s CPU 2m11.38s WALL This run was terminated on: 14:25:43 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=