Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:25: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 43 39 11 2205 1912 278 Max 44 40 12 2212 1932 286 Sum 3121 2843 795 158863 138285 20353 bravais-lattice index = 14 lattice parameter (alat) = 14.4111 a.u. unit-cell volume = 3507.8332 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 193.0000 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)= 14.411050 celldm(2)= 0.979019 celldm(3)= 1.265408 celldm(4)= 0.323917 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 0.979019 0.000000 ) a(3) = ( 0.000000 0.409888 1.197184 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.021430 -0.349714 ) b(3) = ( 0.000000 0.000000 0.835294 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ba 10.00 137.32700 Ba( 1.00) Te 6.00 127.60000 Te( 1.00) Si 4.00 28.08550 Si( 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2784312), wk = 0.0416667 k( 3) = ( 0.0000000 0.2553576 -0.0874285), wk = 0.0416667 k( 4) = ( 0.0000000 0.2553576 0.1910028), wk = 0.0416667 k( 5) = ( 0.0000000 0.2553576 -0.3658597), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5107152 0.1748569), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5107152 0.4532881), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2784312), wk = 0.0833333 k( 10) = ( 0.2500000 0.2553576 -0.0874285), wk = 0.0833333 k( 11) = ( 0.2500000 0.2553576 0.1910028), wk = 0.0833333 k( 12) = ( 0.2500000 0.2553576 -0.3658597), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5107152 0.1748569), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5107152 0.4532881), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2784312), wk = 0.0416667 k( 17) = ( -0.5000000 0.2553576 -0.0874285), wk = 0.0416667 k( 18) = ( -0.5000000 0.2553576 0.1910028), wk = 0.0416667 k( 19) = ( -0.5000000 0.2553576 -0.3658597), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5107152 0.1748569), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5107152 0.4532881), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 158863 G-vectors FFT dimensions: ( 64, 64, 81) Smooth grid: 138285 G-vectors FFT dimensions: ( 64, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 508, 116) NL pseudopotentials 1.86 Mb ( 254, 480) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2208) G-vector shells 0.02 Mb ( 2170) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.60 Mb ( 508, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.70 Mb ( 480, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 95.92900, renormalised to 96.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 16.0 secs per-process dynamical memory: 74.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 8.5 total cpu time spent up to now is 132.4 secs total energy = -503.44681001 Ry Harris-Foulkes estimate = -503.50394949 Ry estimated scf accuracy < 0.17561824 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 4.8 total cpu time spent up to now is 180.7 secs total energy = -503.46109395 Ry Harris-Foulkes estimate = -503.49106519 Ry estimated scf accuracy < 0.05139919 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-05, avg # of iterations = 6.0 total cpu time spent up to now is 235.0 secs total energy = -503.47045003 Ry Harris-Foulkes estimate = -503.49060603 Ry estimated scf accuracy < 0.04975366 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-05, avg # of iterations = 4.3 total cpu time spent up to now is 277.6 secs total energy = -503.48068140 Ry Harris-Foulkes estimate = -503.48175763 Ry estimated scf accuracy < 0.00327896 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 6.7 total cpu time spent up to now is 329.9 secs total energy = -503.48138661 Ry Harris-Foulkes estimate = -503.48151440 Ry estimated scf accuracy < 0.00030299 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-07, avg # of iterations = 2.5 total cpu time spent up to now is 367.8 secs total energy = -503.48146747 Ry Harris-Foulkes estimate = -503.48147331 Ry estimated scf accuracy < 0.00002154 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 3.0 total cpu time spent up to now is 415.6 secs total energy = -503.48147563 Ry Harris-Foulkes estimate = -503.48147735 Ry estimated scf accuracy < 0.00000524 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 456.1 secs total energy = -503.48147692 Ry Harris-Foulkes estimate = -503.48147724 Ry estimated scf accuracy < 0.00000108 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 2.0 total cpu time spent up to now is 491.9 secs total energy = -503.48147715 Ry Harris-Foulkes estimate = -503.48147717 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 3.0 total cpu time spent up to now is 533.3 secs total energy = -503.48147718 Ry Harris-Foulkes estimate = -503.48147719 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-11, avg # of iterations = 3.0 total cpu time spent up to now is 573.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17295 PWs) bands (ev): -22.1045 -22.1045 -22.1024 -22.1024 -21.7153 -21.7153 -21.7099 -21.7099 -8.7720 -8.7720 -8.7560 -8.7560 -8.4096 -8.4096 -8.3851 -8.3851 -6.9085 -6.9085 -6.8670 -6.8670 -6.7787 -6.7787 -6.7077 -6.7077 -6.4714 -6.4714 -6.4712 -6.4712 -6.4221 -6.4221 -6.3407 -6.3407 -6.0552 -6.0552 -5.5955 -5.5955 -4.5734 -4.5734 -4.4540 -4.4540 -4.3608 -4.3608 -4.3293 -4.3293 -4.2918 -4.2918 -4.1978 -4.1978 -1.0928 -1.0928 -0.6638 -0.6638 1.6795 1.6795 2.1030 2.1030 2.2019 2.2019 2.2351 2.2351 2.6884 2.6884 2.7385 2.7385 3.0904 3.0904 3.3343 3.3343 3.6597 3.6597 3.9001 3.9001 3.9879 3.9879 4.1404 4.1404 4.2209 4.2209 4.3936 4.3936 4.6594 4.6594 4.7204 4.7204 4.7815 4.7815 5.1467 5.1467 5.4338 5.4338 5.4511 5.4511 5.5432 5.5432 5.9015 5.9015 6.9222 6.9222 7.3159 7.3159 8.0217 8.0217 8.1119 8.1119 8.3857 8.3857 8.4846 8.4846 8.5456 8.5456 8.7044 8.7044 8.7381 8.7381 8.8339 8.8339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2784 ( 17276 PWs) bands (ev): -22.1045 -22.1045 -22.1023 -22.1023 -21.7154 -21.7154 -21.7099 -21.7099 -8.7718 -8.7718 -8.7542 -8.7542 -8.4085 -8.4085 -8.3862 -8.3862 -6.8959 -6.8959 -6.8692 -6.8692 -6.7759 -6.7759 -6.7064 -6.7064 -6.5551 -6.5551 -6.4918 -6.4918 -6.4292 -6.4292 -6.3424 -6.3424 -5.8755 -5.8755 -5.6311 -5.6311 -4.5202 -4.5202 -4.4805 -4.4805 -4.3815 -4.3815 -4.3488 -4.3488 -4.3206 -4.3206 -4.2438 -4.2438 -0.9843 -0.9843 -0.7650 -0.7650 1.8233 1.8233 2.0890 2.0890 2.1877 2.1877 2.3267 2.3267 2.6391 2.6391 2.8267 2.8267 3.2707 3.2707 3.5038 3.5038 3.7226 3.7226 3.7884 3.7884 3.9429 3.9429 4.0167 4.0167 4.2563 4.2563 4.3381 4.3381 4.4223 4.4223 4.6696 4.6696 4.8211 4.8211 4.9951 4.9951 5.1257 5.1257 5.2413 5.2413 5.5144 5.5144 5.7750 5.7750 7.1161 7.1161 7.3405 7.3405 8.0199 8.0199 8.2647 8.2647 8.2846 8.2846 8.6747 8.6747 8.8246 8.8246 8.8814 8.8814 9.0130 9.0130 9.1659 9.1659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2554-0.0874 ( 17290 PWs) bands (ev): -22.1042 -22.1042 -22.1027 -22.1027 -21.7152 -21.7152 -21.7100 -21.7100 -8.7704 -8.7704 -8.7586 -8.7586 -8.4111 -8.4111 -8.3910 -8.3910 -6.9103 -6.9103 -6.8792 -6.8792 -6.7766 -6.7766 -6.7302 -6.7302 -6.5218 -6.5218 -6.4888 -6.4888 -6.4223 -6.4223 -6.3687 -6.3687 -5.8600 -5.8600 -5.5581 -5.5581 -4.5841 -4.5841 -4.4331 -4.4331 -4.3645 -4.3645 -4.3602 -4.3602 -4.3380 -4.3380 -4.2371 -4.2371 -1.0279 -1.0279 -0.6773 -0.6773 1.7496 1.7496 2.0686 2.0686 2.2054 2.2054 2.2740 2.2740 2.5051 2.5051 2.7918 2.7918 3.0272 3.0272 3.5053 3.5053 3.6675 3.6675 3.9872 3.9872 4.1333 4.1333 4.1935 4.1935 4.3519 4.3519 4.3959 4.3959 4.4884 4.4884 4.6629 4.6629 4.7677 4.7677 4.9417 4.9417 5.1839 5.1839 5.3776 5.3776 5.4830 5.4830 5.7214 5.7214 6.9515 6.9515 7.2342 7.2342 7.8149 7.8149 8.0280 8.0280 8.3394 8.3394 8.5214 8.5214 8.5781 8.5781 8.7384 8.7384 8.8339 8.8339 9.1073 9.1073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2554 0.1910 ( 17270 PWs) bands (ev): -22.1042 -22.1042 -22.1026 -22.1026 -21.7152 -21.7152 -21.7100 -21.7100 -8.7697 -8.7697 -8.7565 -8.7565 -8.4097 -8.4097 -8.3909 -8.3909 -6.8785 -6.8785 -6.8723 -6.8723 -6.7721 -6.7721 -6.7187 -6.7187 -6.5858 -6.5858 -6.5109 -6.5109 -6.4297 -6.4297 -6.3739 -6.3739 -5.8026 -5.8026 -5.6128 -5.6128 -4.5873 -4.5873 -4.4685 -4.4685 -4.3520 -4.3520 -4.3226 -4.3226 -4.2857 -4.2857 -4.2474 -4.2474 -0.9015 -0.9015 -0.7830 -0.7830 1.7971 1.7971 2.0008 2.0008 2.1345 2.1345 2.1955 2.1955 2.5551 2.5551 2.6855 2.6855 3.1408 3.1408 3.5117 3.5117 3.7262 3.7262 3.8491 3.8491 3.9374 3.9374 4.0177 4.0177 4.3596 4.3596 4.4285 4.4285 4.5282 4.5282 4.7600 4.7600 4.8739 4.8739 5.1342 5.1342 5.1968 5.1968 5.3412 5.3412 5.4700 5.4700 5.7898 5.7898 7.1710 7.1710 7.3191 7.3191 8.0531 8.0531 8.2611 8.2611 8.2697 8.2697 8.3381 8.3381 8.7330 8.7330 8.9634 8.9634 9.0813 9.0813 9.1130 9.1130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2554-0.3659 ( 17298 PWs) bands (ev): -22.1042 -22.1042 -22.1026 -22.1026 -21.7152 -21.7152 -21.7100 -21.7100 -8.7699 -8.7699 -8.7569 -8.7569 -8.4100 -8.4100 -8.3916 -8.3916 -6.9029 -6.9029 -6.8728 -6.8728 -6.7741 -6.7741 -6.7247 -6.7247 -6.5700 -6.5700 -6.5094 -6.5094 -6.4310 -6.4310 -6.3701 -6.3701 -5.7366 -5.7366 -5.5988 -5.5988 -4.4988 -4.4988 -4.4842 -4.4842 -4.4269 -4.4269 -4.3603 -4.3603 -4.3421 -4.3421 -4.2581 -4.2581 -0.9582 -0.9582 -0.7290 -0.7290 1.8542 1.8542 2.0869 2.0869 2.1502 2.1502 2.3177 2.3177 2.5085 2.5085 2.8165 2.8165 3.3079 3.3079 3.5802 3.5802 3.6619 3.6619 3.7771 3.7771 3.8519 3.8519 4.1002 4.1002 4.2751 4.2751 4.3766 4.3766 4.5816 4.5816 4.6708 4.6708 4.7548 4.7548 4.8458 4.8458 5.0400 5.0400 5.3483 5.3483 5.4942 5.4942 5.6794 5.6794 7.1173 7.1173 7.3782 7.3782 7.8041 7.8041 8.2220 8.2220 8.4129 8.4129 8.4346 8.4346 8.7443 8.7443 8.7684 8.7684 8.9664 8.9664 9.2673 9.2673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5107 0.1749 ( 17328 PWs) bands (ev): -22.1036 -22.1036 -22.1032 -22.1032 -21.7150 -21.7150 -21.7102 -21.7102 -8.7670 -8.7670 -8.7630 -8.7630 -8.4118 -8.4118 -8.3977 -8.3977 -6.9048 -6.9048 -6.9030 -6.9030 -6.7723 -6.7723 -6.7515 -6.7515 -6.5389 -6.5389 -6.5255 -6.5255 -6.4188 -6.4188 -6.3709 -6.3709 -5.6366 -5.6366 -5.5884 -5.5884 -4.5166 -4.5166 -4.5133 -4.5133 -4.3942 -4.3942 -4.3941 -4.3941 -4.3605 -4.3605 -4.2500 -4.2500 -0.9270 -0.9270 -0.7346 -0.7346 1.8176 1.8176 2.0155 2.0155 2.2537 2.2537 2.2604 2.2604 2.4444 2.4444 2.7905 2.7905 3.2058 3.2058 3.4590 3.4590 3.6654 3.6654 4.0332 4.0332 4.1257 4.1257 4.1734 4.1734 4.2385 4.2385 4.4293 4.4293 4.5460 4.5460 4.7122 4.7122 4.7246 4.7246 4.9231 4.9231 5.0388 5.0388 5.2528 5.2528 5.4615 5.4615 5.5957 5.5957 6.8836 6.8836 7.3266 7.3266 7.4784 7.4784 7.8816 7.8816 8.1199 8.1199 8.3550 8.3550 8.4067 8.4067 8.7365 8.7365 8.8956 8.8956 9.1771 9.1771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5107 0.4533 ( 17302 PWs) bands (ev): -22.1036 -22.1036 -22.1032 -22.1032 -21.7150 -21.7150 -21.7102 -21.7102 -8.7664 -8.7664 -8.7607 -8.7607 -8.4104 -8.4104 -8.3971 -8.3971 -6.8903 -6.8903 -6.8709 -6.8709 -6.7714 -6.7714 -6.7353 -6.7353 -6.5734 -6.5734 -6.5680 -6.5680 -6.4275 -6.4275 -6.3794 -6.3794 -5.6467 -5.6467 -5.6121 -5.6121 -4.5829 -4.5829 -4.4787 -4.4787 -4.3625 -4.3625 -4.3436 -4.3436 -4.3094 -4.3094 -4.2605 -4.2605 -0.8683 -0.8683 -0.7550 -0.7550 1.8632 1.8632 1.9917 1.9917 2.0860 2.0860 2.1484 2.1484 2.4346 2.4346 2.6707 2.6707 3.3114 3.3114 3.4703 3.4703 3.7149 3.7149 3.7633 3.7633 3.7910 3.7910 4.1354 4.1354 4.3801 4.3801 4.5203 4.5203 4.6627 4.6627 4.7775 4.7775 4.8635 4.8635 5.0041 5.0041 5.1296 5.1296 5.3501 5.3501 5.5147 5.5147 5.6348 5.6348 7.0575 7.0575 7.4683 7.4683 7.8437 7.8437 8.1995 8.1995 8.2950 8.2950 8.4865 8.4865 8.7519 8.7519 8.7995 8.7995 8.8371 8.8371 8.9353 8.9353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 17266 PWs) bands (ev): -22.1042 -22.1042 -22.1027 -22.1027 -21.7145 -21.7145 -21.7107 -21.7107 -8.7703 -8.7703 -8.7588 -8.7588 -8.4071 -8.4071 -8.3899 -8.3899 -6.9022 -6.9022 -6.8481 -6.8481 -6.7923 -6.7923 -6.7388 -6.7388 -6.4876 -6.4876 -6.4536 -6.4536 -6.4430 -6.4430 -6.3823 -6.3823 -5.9146 -5.9146 -5.6066 -5.6066 -4.5894 -4.5894 -4.5084 -4.5084 -4.3746 -4.3746 -4.3441 -4.3441 -4.2763 -4.2763 -4.2214 -4.2214 -0.9004 -0.9004 -0.5926 -0.5926 1.7821 1.7821 2.1170 2.1170 2.1744 2.1744 2.3266 2.3266 2.4537 2.4537 2.6779 2.6779 3.2614 3.2614 3.3593 3.3593 3.5379 3.5379 3.9397 3.9397 4.0197 4.0197 4.1643 4.1643 4.2310 4.2310 4.3863 4.3863 4.5122 4.5122 4.6095 4.6095 4.7178 4.7178 4.9491 4.9491 5.0340 5.0340 5.2535 5.2535 5.4051 5.4051 5.4948 5.4948 7.2610 7.2610 7.5570 7.5570 8.2583 8.2583 8.3656 8.3656 8.4286 8.4286 8.5066 8.5066 8.5765 8.5765 8.8123 8.8123 9.0027 9.0027 9.0616 9.0616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2784 ( 17291 PWs) bands (ev): -22.1042 -22.1042 -22.1027 -22.1027 -21.7145 -21.7145 -21.7107 -21.7107 -8.7701 -8.7701 -8.7575 -8.7575 -8.4061 -8.4061 -8.3903 -8.3903 -6.8974 -6.8974 -6.8537 -6.8537 -6.7887 -6.7887 -6.7374 -6.7374 -6.5340 -6.5340 -6.4739 -6.4739 -6.4489 -6.4489 -6.3760 -6.3760 -5.7901 -5.7901 -5.6186 -5.6186 -4.5411 -4.5411 -4.4968 -4.4968 -4.4009 -4.4009 -4.3796 -4.3796 -4.3195 -4.3195 -4.2726 -4.2726 -0.8083 -0.8083 -0.6487 -0.6487 1.8905 1.8905 2.1297 2.1297 2.1881 2.1881 2.3358 2.3358 2.4988 2.4988 2.7472 2.7472 3.3176 3.3176 3.4990 3.4990 3.5924 3.5924 3.7653 3.7653 3.9148 3.9148 4.0608 4.0608 4.2580 4.2580 4.3717 4.3717 4.5218 4.5218 4.5914 4.5914 4.7008 4.7008 4.8239 4.8239 4.9569 4.9569 5.0891 5.0891 5.2508 5.2508 5.4679 5.4679 7.2556 7.2556 7.4819 7.4819 8.1463 8.1463 8.3093 8.3093 8.5120 8.5120 8.7763 8.7763 8.8415 8.8415 8.9123 8.9123 9.1164 9.1164 9.1952 9.1952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2554-0.0874 ( 17313 PWs) bands (ev): -22.1040 -22.1040 -22.1029 -22.1029 -21.7144 -21.7144 -21.7108 -21.7108 -8.7695 -8.7695 -8.7609 -8.7609 -8.4094 -8.4094 -8.3951 -8.3951 -6.9068 -6.9068 -6.8602 -6.8602 -6.7999 -6.7999 -6.7494 -6.7494 -6.5332 -6.5332 -6.4956 -6.4956 -6.4178 -6.4178 -6.3698 -6.3698 -5.7713 -5.7713 -5.5553 -5.5553 -4.5916 -4.5916 -4.4872 -4.4872 -4.3893 -4.3893 -4.3663 -4.3663 -4.3197 -4.3197 -4.2835 -4.2835 -0.8349 -0.8349 -0.5744 -0.5744 1.7929 1.7929 2.1009 2.1009 2.1804 2.1804 2.3320 2.3320 2.4048 2.4048 2.7542 2.7542 3.1729 3.1729 3.4531 3.4531 3.5388 3.5388 3.9242 3.9242 4.0742 4.0742 4.1807 4.1807 4.2667 4.2667 4.3769 4.3769 4.4949 4.4949 4.5816 4.5816 4.7346 4.7346 4.8387 4.8387 5.0205 5.0205 5.1116 5.1116 5.2230 5.2230 5.4714 5.4714 7.1915 7.1915 7.4990 7.4990 7.8750 7.8750 8.2215 8.2215 8.3424 8.3424 8.4668 8.4668 8.6521 8.6521 8.9193 8.9194 9.0609 9.0609 9.1729 9.1732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2554 0.1910 ( 17285 PWs) bands (ev): -22.1040 -22.1040 -22.1029 -22.1029 -21.7144 -21.7144 -21.7108 -21.7108 -8.7686 -8.7686 -8.7592 -8.7592 -8.4080 -8.4080 -8.3945 -8.3945 -6.8886 -6.8886 -6.8511 -6.8511 -6.7869 -6.7869 -6.7372 -6.7372 -6.5794 -6.5794 -6.5120 -6.5120 -6.4378 -6.4378 -6.3810 -6.3810 -5.7344 -5.7344 -5.5942 -5.5942 -4.5947 -4.5947 -4.4923 -4.4923 -4.3795 -4.3795 -4.3364 -4.3364 -4.3041 -4.3041 -4.2707 -4.2707 -0.7401 -0.7401 -0.6582 -0.6582 1.8257 1.8257 2.0489 2.0489 2.1125 2.1125 2.2090 2.2090 2.4893 2.4893 2.6764 2.6764 3.2223 3.2223 3.4789 3.4789 3.6068 3.6068 3.8144 3.8144 3.9392 3.9392 4.0881 4.0881 4.2887 4.2887 4.4272 4.4272 4.5769 4.5769 4.6384 4.6384 4.7351 4.7351 4.8588 4.8588 5.0139 5.0139 5.1294 5.1294 5.2916 5.2916 5.4553 5.4553 7.3978 7.3978 7.6945 7.6945 8.1913 8.1913 8.3670 8.3670 8.3917 8.3917 8.5658 8.5658 8.7596 8.7596 8.9473 8.9473 9.0661 9.0661 9.2214 9.2215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2554-0.3659 ( 17284 PWs) bands (ev): -22.1040 -22.1040 -22.1029 -22.1029 -21.7144 -21.7144 -21.7108 -21.7108 -8.7691 -8.7691 -8.7596 -8.7596 -8.4085 -8.4085 -8.3951 -8.3951 -6.9059 -6.9059 -6.8567 -6.8567 -6.7978 -6.7978 -6.7387 -6.7387 -6.5635 -6.5635 -6.5052 -6.5052 -6.4355 -6.4355 -6.3758 -6.3758 -5.6777 -5.6777 -5.5760 -5.5760 -4.5056 -4.5056 -4.4792 -4.4792 -4.4298 -4.4298 -4.4056 -4.4056 -4.3689 -4.3689 -4.3046 -4.3046 -0.7760 -0.7760 -0.5971 -0.5971 1.9055 1.9055 2.0657 2.0657 2.1364 2.1364 2.3267 2.3267 2.4851 2.4851 2.7966 2.7966 3.2703 3.2703 3.5200 3.5200 3.6330 3.6330 3.7160 3.7160 3.8087 3.8087 4.0786 4.0786 4.2818 4.2818 4.3793 4.3793 4.5578 4.5578 4.6376 4.6376 4.6919 4.6919 4.8221 4.8221 4.9651 4.9651 5.0752 5.0752 5.1709 5.1709 5.4007 5.4007 7.3028 7.3028 7.5235 7.5235 7.9256 7.9256 8.2091 8.2091 8.3783 8.3783 8.6074 8.6074 8.7987 8.7987 8.9900 8.9900 9.0659 9.0659 9.2122 9.2122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5107 0.1749 ( 17298 PWs) bands (ev): -22.1036 -22.1036 -22.1033 -22.1033 -21.7143 -21.7143 -21.7109 -21.7109 -8.7674 -8.7674 -8.7644 -8.7644 -8.4112 -8.4112 -8.4010 -8.4010 -6.9120 -6.9120 -6.8758 -6.8758 -6.8098 -6.8098 -6.7536 -6.7536 -6.5556 -6.5556 -6.5214 -6.5214 -6.4111 -6.4111 -6.3609 -6.3609 -5.5868 -5.5868 -5.5566 -5.5566 -4.5711 -4.5711 -4.4848 -4.4848 -4.4093 -4.4093 -4.3920 -4.3920 -4.3595 -4.3595 -4.3483 -4.3483 -0.7458 -0.7458 -0.5849 -0.5849 1.8181 1.8181 2.0286 2.0286 2.1925 2.1925 2.3176 2.3176 2.4277 2.4277 2.8414 2.8414 3.2760 3.2760 3.3658 3.3658 3.5330 3.5330 3.8086 3.8086 4.0548 4.0548 4.2212 4.2212 4.3148 4.3148 4.4333 4.4333 4.4871 4.4871 4.5439 4.5439 4.7018 4.7018 4.8777 4.8777 5.0067 5.0067 5.0412 5.0412 5.1593 5.1593 5.2580 5.2580 7.1075 7.1075 7.4261 7.4261 7.6086 7.6086 7.9135 7.9135 8.2269 8.2269 8.4666 8.4666 8.7217 8.7217 8.8324 8.8324 9.1114 9.1114 9.3662 9.3662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5107 0.4533 ( 17276 PWs) bands (ev): -22.1036 -22.1036 -22.1033 -22.1033 -21.7143 -21.7143 -21.7109 -21.7109 -8.7666 -8.7666 -8.7623 -8.7623 -8.4096 -8.4096 -8.3999 -8.3999 -6.8969 -6.8969 -6.8573 -6.8573 -6.7931 -6.7931 -6.7365 -6.7365 -6.5999 -6.5999 -6.5463 -6.5463 -6.4327 -6.4327 -6.3719 -6.3719 -5.6057 -5.6057 -5.5767 -5.5767 -4.5750 -4.5750 -4.4786 -4.4786 -4.4052 -4.4052 -4.3547 -4.3547 -4.3424 -4.3424 -4.3040 -4.3040 -0.7057 -0.7057 -0.6089 -0.6089 1.8591 1.8591 1.9879 1.9879 2.0543 2.0543 2.1931 2.1931 2.4592 2.4592 2.6972 2.6972 3.2782 3.2782 3.3968 3.3968 3.6409 3.6409 3.7905 3.7905 3.8482 3.8482 4.1273 4.1273 4.3165 4.3165 4.5039 4.5039 4.5875 4.5875 4.6435 4.6435 4.7239 4.7239 4.8779 4.8779 4.9962 4.9962 5.1220 5.1220 5.1832 5.1832 5.3978 5.3978 7.4197 7.4197 7.6796 7.6796 7.9387 7.9387 8.2196 8.2196 8.5135 8.5135 8.5528 8.5529 8.7826 8.7826 8.7977 8.7977 8.9353 8.9353 9.0611 9.0611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 17246 PWs) bands (ev): -22.1034 -22.1034 -22.1034 -22.1034 -21.7126 -21.7126 -21.7126 -21.7126 -8.7651 -8.7651 -8.7651 -8.7651 -8.3996 -8.3996 -8.3996 -8.3996 -6.8673 -6.8673 -6.8673 -6.8673 -6.7824 -6.7824 -6.7824 -6.7824 -6.4807 -6.4807 -6.4807 -6.4807 -6.4234 -6.4234 -6.4234 -6.4234 -5.7036 -5.7036 -5.7036 -5.7036 -4.6070 -4.6070 -4.6070 -4.6070 -4.3523 -4.3523 -4.3523 -4.3523 -4.2508 -4.2508 -4.2508 -4.2508 -0.6154 -0.6154 -0.6154 -0.6154 1.9931 1.9931 1.9931 1.9931 2.1966 2.1966 2.1966 2.1966 2.6510 2.6510 2.6510 2.6510 3.3069 3.3069 3.3069 3.3069 3.6521 3.6521 3.6521 3.6521 4.0056 4.0056 4.0056 4.0056 4.1741 4.1741 4.1741 4.1741 4.4477 4.4477 4.4477 4.4477 4.7581 4.7581 4.7581 4.7581 5.0895 5.0895 5.0895 5.0895 5.3363 5.3363 5.3363 5.3363 7.5434 7.5434 7.5434 7.5434 8.3334 8.3334 8.3334 8.3334 8.6007 8.6007 8.6007 8.6007 8.7975 8.7975 8.7975 8.7975 9.1071 9.1071 9.1071 9.1071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2784 ( 17284 PWs) bands (ev): -22.1034 -22.1034 -22.1034 -22.1034 -21.7126 -21.7126 -21.7126 -21.7126 -8.7649 -8.7649 -8.7643 -8.7643 -8.3995 -8.3995 -8.3987 -8.3987 -6.8772 -6.8772 -6.8715 -6.8715 -6.7780 -6.7780 -6.7736 -6.7736 -6.4987 -6.4987 -6.4938 -6.4938 -6.4300 -6.4300 -6.4260 -6.4260 -5.6556 -5.6556 -5.6538 -5.6538 -4.5842 -4.5842 -4.5653 -4.5653 -4.3988 -4.3988 -4.3786 -4.3786 -4.3007 -4.3007 -4.2980 -4.2980 -0.5845 -0.5845 -0.5767 -0.5767 2.0422 2.0422 2.0542 2.0542 2.2205 2.2205 2.2370 2.2370 2.6276 2.6276 2.6455 2.6455 3.3473 3.3473 3.4129 3.4129 3.6213 3.6213 3.6892 3.6892 3.8942 3.8942 3.9451 3.9451 4.1000 4.1000 4.1017 4.1017 4.4524 4.4524 4.4712 4.4712 4.7159 4.7159 4.7624 4.7624 5.0407 5.0407 5.0525 5.0525 5.2593 5.2593 5.2604 5.2604 7.4120 7.4120 7.4187 7.4187 8.2316 8.2316 8.2369 8.2369 8.7257 8.7257 8.7430 8.7430 8.8122 8.8122 8.8361 8.8361 9.0667 9.0667 9.0817 9.0818 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 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-4.3847 -4.3847 -4.3825 -4.3825 -4.3115 -4.3115 -4.2911 -4.2911 -0.5582 -0.5582 -0.5545 -0.5545 1.9317 1.9317 1.9718 1.9718 2.2109 2.2109 2.2639 2.2639 2.6550 2.6550 2.6777 2.6777 3.2659 3.2659 3.3686 3.3686 3.5281 3.5281 3.5772 3.5772 3.9781 3.9781 4.0391 4.0391 4.1567 4.1567 4.2651 4.2651 4.4641 4.4641 4.4776 4.4776 4.6842 4.6842 4.7135 4.7135 4.9851 4.9851 5.0930 5.0930 5.2770 5.2770 5.3140 5.3140 7.4340 7.4340 7.4566 7.4566 8.0987 8.0987 8.1081 8.1081 8.5602 8.5602 8.5604 8.5604 8.8432 8.8432 8.8506 8.8506 9.0706 9.0706 9.0753 9.0753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2554 0.1910 ( 17324 PWs) bands (ev): -22.1034 -22.1034 -22.1034 -22.1034 -21.7126 -21.7126 -21.7126 -21.7126 -8.7650 -8.7650 -8.7645 -8.7645 -8.4032 -8.4032 -8.4011 -8.4011 -6.8850 -6.8850 -6.8469 -6.8469 -6.8018 -6.8018 -6.7476 -6.7476 -6.5571 -6.5571 -6.5478 -6.5478 -6.4098 -6.4098 -6.4079 -6.4079 -5.6406 -5.6406 -5.5966 -5.5966 -4.5980 -4.5980 -4.5868 -4.5868 -4.3661 -4.3661 -4.3489 -4.3489 -4.3065 -4.3065 -4.2857 -4.2857 -0.5582 -0.5582 -0.5527 -0.5527 1.9140 1.9140 1.9358 1.9358 2.2143 2.2143 2.2373 2.2373 2.5854 2.5854 2.5997 2.5997 3.2668 3.2668 3.3685 3.3685 3.6096 3.6096 3.7049 3.7049 3.9249 3.9249 3.9548 3.9548 4.1136 4.1136 4.1893 4.1893 4.4729 4.4729 4.5172 4.5172 4.7711 4.7711 4.8733 4.8733 5.0304 5.0304 5.0563 5.0563 5.1979 5.1979 5.2072 5.2072 7.7053 7.7053 7.7076 7.7076 8.4470 8.4470 8.4487 8.4487 8.6239 8.6239 8.6326 8.6326 8.8286 8.8286 8.8621 8.8621 8.9713 8.9713 8.9860 8.9860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2554-0.3659 ( 17308 PWs) bands (ev): -22.1034 -22.1034 -22.1034 -22.1034 -21.7126 -21.7126 -21.7126 -21.7126 -8.7662 -8.7662 -8.7644 -8.7644 -8.4046 -8.4046 -8.4008 -8.4008 -6.8989 -6.8989 -6.8588 -6.8588 -6.8105 -6.8105 -6.7512 -6.7512 -6.5385 -6.5385 -6.5381 -6.5381 -6.4033 -6.4033 -6.4023 -6.4023 -5.6012 -5.6012 -5.5645 -5.5645 -4.5476 -4.5476 -4.5437 -4.5437 -4.4146 -4.4146 -4.4042 -4.4042 -4.3664 -4.3664 -4.3412 -4.3412 -0.5298 -0.5298 -0.5246 -0.5246 1.9839 1.9839 2.0006 2.0006 2.2170 2.2170 2.2580 2.2580 2.6252 2.6252 2.6663 2.6663 3.2888 3.2888 3.3865 3.3865 3.5400 3.5400 3.7053 3.7053 3.8940 3.8940 3.9422 3.9422 4.0913 4.0913 4.1078 4.1078 4.4371 4.4371 4.5783 4.5783 4.7572 4.7572 4.7743 4.7743 4.9968 4.9968 5.0145 5.0145 5.1637 5.1637 5.2349 5.2349 7.4400 7.4400 7.4845 7.4845 8.1841 8.1841 8.1865 8.1865 8.3818 8.3818 8.4193 8.4193 8.9476 8.9476 8.9503 8.9503 9.1295 9.1295 9.1350 9.1350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5107 0.1749 ( 17256 PWs) bands (ev): -22.1034 -22.1034 -22.1034 -22.1034 -21.7126 -21.7126 -21.7126 -21.7126 -8.7668 -8.7668 -8.7668 -8.7668 -8.4074 -8.4074 -8.4074 -8.4074 -6.8908 -6.8908 -6.8908 -6.8908 -6.7940 -6.7940 -6.7940 -6.7940 -6.5479 -6.5479 -6.5479 -6.5479 -6.3746 -6.3746 -6.3746 -6.3746 -5.5261 -5.5261 -5.5261 -5.5261 -4.5781 -4.5781 -4.5781 -4.5781 -4.4161 -4.4161 -4.4161 -4.4161 -4.3575 -4.3575 -4.3575 -4.3575 -0.4972 -0.4972 -0.4972 -0.4972 1.9629 1.9629 1.9629 1.9629 2.1650 2.1650 2.1650 2.1650 2.7530 2.7530 2.7530 2.7530 3.2810 3.2810 3.2810 3.2810 3.4952 3.4952 3.4952 3.4952 4.0436 4.0436 4.0436 4.0436 4.2433 4.2433 4.2433 4.2433 4.5321 4.5321 4.5321 4.5321 4.6108 4.6108 4.6108 4.6108 5.0147 5.0147 5.0147 5.0147 5.1713 5.1713 5.1713 5.1713 7.2781 7.2781 7.2781 7.2781 7.9663 7.9663 7.9663 7.9663 8.4675 8.4675 8.4675 8.4675 8.8835 8.8835 8.8835 8.8835 9.3806 9.3806 9.3806 9.3806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5107 0.4533 ( 17304 PWs) bands (ev): -22.1034 -22.1034 -22.1034 -22.1034 -21.7126 -21.7126 -21.7126 -21.7126 -8.7657 -8.7657 -8.7651 -8.7651 -8.4063 -8.4063 -8.4053 -8.4053 -6.8831 -6.8831 -6.8794 -6.8794 -6.7745 -6.7745 -6.7629 -6.7629 -6.5877 -6.5877 -6.5762 -6.5762 -6.3949 -6.3949 -6.3934 -6.3934 -5.5529 -5.5529 -5.5462 -5.5462 -4.5666 -4.5666 -4.5575 -4.5575 -4.4092 -4.4092 -4.3868 -4.3868 -4.3408 -4.3408 -4.3218 -4.3218 -0.5031 -0.5031 -0.5001 -0.5001 1.8727 1.8727 1.9069 1.9069 2.1930 2.1930 2.2528 2.2528 2.5564 2.5564 2.5830 2.5830 3.2451 3.2451 3.2928 3.2928 3.6424 3.6424 3.6773 3.6773 3.9438 3.9438 4.0053 4.0053 4.1224 4.1224 4.1448 4.1448 4.4993 4.4993 4.5962 4.5962 4.8206 4.8206 4.8545 4.8545 4.9662 4.9662 5.0092 5.0092 5.1310 5.1310 5.1353 5.1353 7.6777 7.6777 7.7348 7.7348 8.2526 8.2526 8.2951 8.2951 8.5559 8.5559 8.5594 8.5594 8.9249 8.9249 8.9472 8.9472 9.0669 9.0669 9.0895 9.0895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4510 ev ! total energy = -503.48147719 Ry Harris-Foulkes estimate = -503.48147719 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.23054193 Ry hartree contribution = 45.99788324 Ry xc contribution = -226.64682352 Ry ewald contribution = -306.60199497 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ba2SiTe4.save init_run : 12.02s CPU 12.18s WALL ( 1 calls) electrons : 555.76s CPU 557.96s WALL ( 1 calls) Called by init_run: wfcinit : 11.22s CPU 11.29s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 487.93s CPU 489.83s WALL ( 12 calls) sum_band : 64.55s CPU 64.79s WALL ( 12 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.20s CPU 0.20s WALL ( 12 calls) newd : 2.80s CPU 2.82s WALL ( 12 calls) mix_rho : 0.30s CPU 0.30s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.54s WALL ( 525 calls) cegterg : 479.19s CPU 480.95s WALL ( 252 calls) Called by sum_band: sum_band:bec : 4.31s CPU 4.29s WALL ( 252 calls) addusdens : 1.39s CPU 1.40s WALL ( 12 calls) Called by *egterg: h_psi : 325.53s CPU 327.05s WALL ( 1389 calls) s_psi : 15.44s CPU 15.43s WALL ( 1389 calls) g_psi : 0.15s CPU 0.17s WALL ( 1116 calls) cdiaghg : 115.21s CPU 115.44s WALL ( 1347 calls) cegterg:over : 15.26s CPU 15.25s WALL ( 1116 calls) cegterg:upda : 7.63s CPU 7.75s WALL ( 1116 calls) cegterg:last : 2.79s CPU 2.77s WALL ( 252 calls) cdiaghg:chol : 4.09s CPU 4.18s WALL ( 1347 calls) cdiaghg:inve : 3.20s CPU 3.25s WALL ( 1347 calls) cdiaghg:para : 10.30s CPU 10.21s WALL ( 2694 calls) Called by h_psi: h_psi:vloc : 297.36s CPU 298.83s WALL ( 1389 calls) h_psi:vnl : 27.94s CPU 27.95s WALL ( 1389 calls) add_vuspsi : 12.41s CPU 12.44s WALL ( 1389 calls) General routines calbec : 20.98s CPU 21.00s WALL ( 1641 calls) fft : 0.88s CPU 0.87s WALL ( 366 calls) ffts : 0.18s CPU 0.18s WALL ( 96 calls) fftw : 344.96s CPU 346.57s WALL ( 395272 calls) interpolate : 0.40s CPU 0.40s WALL ( 96 calls) Parallel routines fft_scatter : 291.64s CPU 292.49s WALL ( 395734 calls) PWSCF : 9m48.88s CPU 9m55.80s WALL This run was terminated on: 22:34:58 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=