Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 8:15 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 214 136 37 9878 5025 727 Max 215 137 38 9883 5041 730 Sum 7721 4925 1353 355653 181187 26253 bravais-lattice index = 14 lattice parameter (alat) = 12.2587 a.u. unit-cell volume = 1282.7275 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.258652 celldm(2)= 1.000000 celldm(3)= 0.696316 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.696316 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.436130 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 4 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) V 13.00 50.94150 V( 1.00) 16 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 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 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2393550), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4787101), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7180651), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2393550), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.4787101), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7180651), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2393550), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.4787101), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7180651), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2393550), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.4787101), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7180651), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2393550), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.4787101), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7180651), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2393550), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.4787101), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7180651), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 355653 G-vectors FFT dimensions: ( 100, 100, 72) Smooth grid: 181187 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.46 Mb ( 1260, 128) NL pseudopotentials 2.81 Mb ( 630, 292) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.08 Mb ( 9880) G-vector shells 0.03 Mb ( 4359) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.84 Mb ( 1260, 512) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.14 Mb ( 292, 2, 128) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 105.97833, renormalised to 106.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 139.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 33.0 secs total energy = -696.24568845 Ry Harris-Foulkes estimate = -700.43644477 Ry estimated scf accuracy < 5.49477641 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-03, avg # of iterations = 3.2 total cpu time spent up to now is 63.8 secs total energy = -690.39409089 Ry Harris-Foulkes estimate = -705.14428342 Ry estimated scf accuracy < 57.70942251 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-03, avg # of iterations = 4.6 total cpu time spent up to now is 91.9 secs total energy = -698.69763929 Ry Harris-Foulkes estimate = -700.47080480 Ry estimated scf accuracy < 6.35396847 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-03, avg # of iterations = 2.8 total cpu time spent up to now is 111.9 secs total energy = -699.18065398 Ry Harris-Foulkes estimate = -699.27571574 Ry estimated scf accuracy < 0.66587098 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-04, avg # of iterations = 5.6 total cpu time spent up to now is 144.8 secs total energy = -699.33990408 Ry Harris-Foulkes estimate = -699.38578592 Ry estimated scf accuracy < 0.22787970 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 1.6 total cpu time spent up to now is 163.0 secs total energy = -699.32311512 Ry Harris-Foulkes estimate = -699.34909327 Ry estimated scf accuracy < 0.10709860 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 186.1 secs total energy = -699.33822080 Ry Harris-Foulkes estimate = -699.34426743 Ry estimated scf accuracy < 0.02669798 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-05, avg # of iterations = 2.8 total cpu time spent up to now is 205.6 secs total energy = -699.33801110 Ry Harris-Foulkes estimate = -699.34028714 Ry estimated scf accuracy < 0.00624545 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-06, avg # of iterations = 4.4 total cpu time spent up to now is 233.8 secs total energy = -699.33936406 Ry Harris-Foulkes estimate = -699.33950982 Ry estimated scf accuracy < 0.00056229 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-07, avg # of iterations = 3.2 total cpu time spent up to now is 255.1 secs total energy = -699.33934087 Ry Harris-Foulkes estimate = -699.33942060 Ry estimated scf accuracy < 0.00027210 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 3.4 total cpu time spent up to now is 282.7 secs total energy = -699.33942489 Ry Harris-Foulkes estimate = -699.33949931 Ry estimated scf accuracy < 0.00028861 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 1.0 total cpu time spent up to now is 300.4 secs total energy = -699.33937232 Ry Harris-Foulkes estimate = -699.33943144 Ry estimated scf accuracy < 0.00014656 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 3.0 total cpu time spent up to now is 326.6 secs total energy = -699.33941652 Ry Harris-Foulkes estimate = -699.33941660 Ry estimated scf accuracy < 0.00000130 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 5.4 total cpu time spent up to now is 355.7 secs total energy = -699.33941653 Ry Harris-Foulkes estimate = -699.33941708 Ry estimated scf accuracy < 0.00000122 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 2.8 total cpu time spent up to now is 375.1 secs total energy = -699.33941653 Ry Harris-Foulkes estimate = -699.33941663 Ry estimated scf accuracy < 0.00000018 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 4.0 total cpu time spent up to now is 406.6 secs total energy = -699.33941676 Ry Harris-Foulkes estimate = -699.33941679 Ry estimated scf accuracy < 0.00000021 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 1.0 total cpu time spent up to now is 424.2 secs total energy = -699.33941669 Ry Harris-Foulkes estimate = -699.33941676 Ry estimated scf accuracy < 0.00000016 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 4.0 total cpu time spent up to now is 447.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22663 PWs) bands (ev): -57.9924 -57.9924 -57.9924 -57.9924 -37.7231 -37.7231 -37.7186 -37.7186 -37.7186 -37.7186 -37.7141 -37.7141 -32.7521 -32.7521 -32.7519 -32.7519 -31.6937 -31.6937 -31.6933 -31.6933 -31.3088 -31.3088 -31.3083 -31.3083 -13.4202 -13.4202 -12.9931 -12.9931 -12.1171 -12.1171 -11.6588 -11.6588 -11.6546 -11.6546 -11.6456 -11.6456 -11.6269 -11.6269 -11.5310 -11.5310 -11.4219 -11.4219 -11.4135 -11.4135 -2.2230 -2.2230 -1.3904 -1.3904 0.0753 0.0753 0.7334 0.7334 0.7700 0.7700 0.8686 0.8686 1.1689 1.1689 1.1988 1.1988 1.5908 1.5908 1.6419 1.6419 1.8691 1.8691 2.3355 2.3355 2.3398 2.3398 2.5053 2.5053 2.5100 2.5100 2.5491 2.5491 2.5524 2.5524 2.5759 2.5759 3.0404 3.0404 3.0761 3.0761 3.0777 3.0777 3.5069 3.5069 3.5104 3.5104 3.9201 3.9201 4.0007 4.0007 4.0268 4.0268 4.1201 4.1201 4.1570 4.1570 4.1792 4.1792 5.1559 5.1559 8.3216 8.3216 8.4495 8.4495 8.9620 8.9620 9.0013 9.0013 9.0755 9.0755 9.1100 9.1100 9.1239 9.1239 9.5954 9.5954 9.7147 9.7147 9.9662 9.9662 10.2598 10.2598 12.2573 12.2573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0314 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2394 ( 22615 PWs) bands (ev): -57.9924 -57.9924 -57.9924 -57.9924 -37.7231 -37.7231 -37.7185 -37.7185 -37.7185 -37.7185 -37.7141 -37.7141 -32.7527 -32.7527 -32.7526 -32.7526 -31.6939 -31.6939 -31.6934 -31.6934 -31.3088 -31.3088 -31.3082 -31.3082 -13.3883 -13.3883 -12.9570 -12.9570 -12.1211 -12.1211 -11.6676 -11.6676 -11.6657 -11.6657 -11.6291 -11.6291 -11.6130 -11.6130 -11.5764 -11.5764 -11.4225 -11.4225 -11.3947 -11.3947 -2.2748 -2.2748 -1.4027 -1.4027 0.0198 0.0198 0.6095 0.6095 0.6448 0.6448 0.7660 0.7660 0.9493 0.9493 0.9746 0.9746 1.5794 1.5794 1.6675 1.6675 2.0258 2.0258 2.0814 2.0814 2.3749 2.3749 2.3773 2.3773 2.3885 2.3885 2.5665 2.5665 2.7330 2.7330 2.7574 2.7574 3.0531 3.0531 3.0568 3.0568 3.3232 3.3232 3.7072 3.7072 3.7108 3.7108 3.7888 3.7888 3.8914 3.8914 3.9145 3.9145 4.1772 4.1772 4.2924 4.2924 4.3148 4.3148 5.0877 5.0877 8.3127 8.3127 8.4569 8.4569 8.9808 8.9808 9.0190 9.0190 9.0873 9.0873 9.1134 9.1134 9.5393 9.5393 9.6603 9.6603 9.6804 9.6804 10.2612 10.2612 10.4805 10.4805 12.4031 12.4031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0584 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4787 ( 22668 PWs) bands (ev): -57.9924 -57.9924 -57.9923 -57.9923 -37.7231 -37.7231 -37.7185 -37.7185 -37.7185 -37.7185 -37.7140 -37.7140 -32.7541 -32.7541 -32.7539 -32.7539 -31.6942 -31.6942 -31.6935 -31.6935 -31.3089 -31.3089 -31.3080 -31.3080 -13.3196 -13.3196 -12.8768 -12.8768 -12.1424 -12.1424 -11.6846 -11.6846 -11.6732 -11.6732 -11.6678 -11.6678 -11.6111 -11.6111 -11.5931 -11.5931 -11.4015 -11.4015 -11.3693 -11.3693 -2.3785 -2.3785 -1.4257 -1.4257 -0.0641 -0.0641 0.4037 0.4037 0.4370 0.4370 0.6014 0.6014 0.6445 0.6445 0.6457 0.6457 1.2977 1.2977 1.5574 1.5574 1.6324 1.6324 2.3729 2.3729 2.3775 2.3775 2.5145 2.5145 2.5297 2.5297 2.5938 2.5938 2.9341 2.9341 2.9635 2.9635 3.1643 3.1643 3.1697 3.1697 3.3712 3.3712 3.4608 3.4608 3.7155 3.7155 3.7367 3.7367 4.1221 4.1221 4.1294 4.1294 4.3287 4.3287 4.4303 4.4303 4.4503 4.4503 4.9144 4.9144 8.2978 8.2978 8.4691 8.4691 9.0284 9.0284 9.0635 9.0635 9.0888 9.0888 9.1179 9.1179 9.8311 9.8311 10.0659 10.0659 10.2697 10.2697 10.3673 10.3673 11.0389 11.0389 12.7722 12.7722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1570 0.1570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7181 ( 22652 PWs) bands (ev): -57.9924 -57.9924 -57.9923 -57.9923 -37.7231 -37.7231 -37.7185 -37.7185 -37.7185 -37.7185 -37.7140 -37.7140 -32.7548 -32.7548 -32.7545 -32.7545 -31.6944 -31.6944 -31.6936 -31.6936 -31.3089 -31.3089 -31.3079 -31.3079 -13.2823 -13.2823 -12.8314 -12.8314 -12.1603 -12.1603 -11.7329 -11.7329 -11.6774 -11.6774 -11.6752 -11.6752 -11.6037 -11.6037 -11.5848 -11.5848 -11.3717 -11.3717 -11.3709 -11.3709 -2.4305 -2.4305 -1.4364 -1.4364 -0.0972 -0.0972 0.3152 0.3152 0.3479 0.3479 0.4801 0.4801 0.5096 0.5096 0.5785 0.5785 1.0927 1.0927 1.4475 1.4475 1.5468 1.5468 2.3524 2.3524 2.3589 2.3589 2.6070 2.6070 2.7766 2.7766 2.8787 2.8787 2.9943 2.9943 3.0266 3.0266 3.1324 3.1324 3.2352 3.2352 3.2490 3.2490 3.2558 3.2558 3.6710 3.6710 3.6927 3.6927 4.3098 4.3098 4.3187 4.3187 4.4571 4.4571 4.4622 4.4622 4.4805 4.4805 4.7753 4.7753 8.2913 8.2913 8.4743 8.4743 9.0706 9.0706 9.0746 9.0746 9.0997 9.0997 9.1099 9.1099 9.8954 9.8954 10.2786 10.2786 10.5836 10.5836 10.6018 10.6018 11.1959 11.1959 13.1401 13.1415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2309 0.2309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 22614 PWs) bands (ev): -57.9924 -57.9924 -57.9924 -57.9924 -37.7224 -37.7224 -37.7192 -37.7192 -37.7179 -37.7179 -37.7148 -37.7148 -32.7520 -32.7520 -32.7519 -32.7519 -31.6937 -31.6937 -31.6934 -31.6934 -31.3087 -31.3087 -31.3083 -31.3083 -13.3420 -13.3420 -13.0216 -13.0216 -12.1237 -12.1237 -11.7768 -11.7768 -11.6536 -11.6536 -11.6394 -11.6394 -11.6288 -11.6288 -11.5435 -11.5435 -11.3949 -11.3949 -11.3873 -11.3873 -2.1031 -2.1031 -1.5210 -1.5210 0.1842 0.1842 0.6233 0.6233 0.7482 0.7482 1.0367 1.0367 1.1214 1.1214 1.3177 1.3177 1.7140 1.7140 1.7675 1.7675 1.9879 1.9879 2.1695 2.1695 2.3369 2.3369 2.4655 2.4655 2.5630 2.5630 2.6151 2.6151 2.6205 2.6205 2.6722 2.6722 2.7127 2.7127 3.2006 3.2006 3.2418 3.2418 3.3913 3.3913 3.4929 3.4929 3.6524 3.6524 3.8766 3.8766 4.0233 4.0233 4.0423 4.0423 4.1172 4.1172 4.2303 4.2303 4.9789 4.9789 8.2876 8.2876 8.3694 8.3694 8.6612 8.6612 8.7904 8.7904 9.0164 9.0164 9.0896 9.0896 9.2639 9.2639 9.6619 9.6619 9.9342 9.9342 10.2111 10.2111 10.6304 10.6304 12.2633 12.2633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2829 0.2829 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2394 ( 22638 PWs) bands (ev): -57.9924 -57.9924 -57.9924 -57.9924 -37.7224 -37.7224 -37.7192 -37.7192 -37.7179 -37.7179 -37.7147 -37.7147 -32.7527 -32.7527 -32.7526 -32.7526 -31.6938 -31.6938 -31.6935 -31.6935 -31.3088 -31.3088 -31.3083 -31.3083 -13.3102 -13.3102 -12.9872 -12.9872 -12.1177 -12.1177 -11.7628 -11.7628 -11.6598 -11.6598 -11.6445 -11.6445 -11.6273 -11.6273 -11.5826 -11.5826 -11.3960 -11.3960 -11.3774 -11.3774 -2.1550 -2.1550 -1.5477 -1.5477 0.1364 0.1364 0.5370 0.5370 0.6210 0.6210 0.8482 0.8482 0.9983 0.9983 1.1491 1.1491 1.7111 1.7111 1.7801 1.7801 2.0461 2.0461 2.1541 2.1541 2.1916 2.1916 2.3304 2.3304 2.4600 2.4600 2.6606 2.6606 2.7464 2.7464 2.7826 2.7826 2.7999 2.7999 3.1643 3.1643 3.2438 3.2438 3.5791 3.5791 3.6332 3.6332 3.7545 3.7545 3.8914 3.8914 3.9460 3.9460 4.0571 4.0571 4.1765 4.1765 4.3508 4.3508 4.9365 4.9365 8.2850 8.2850 8.3800 8.3800 8.7167 8.7167 8.8315 8.8315 9.0307 9.0307 9.0947 9.0947 9.6375 9.6375 9.7949 9.7949 9.9839 9.9839 10.3719 10.3719 10.8194 10.8194 12.3881 12.3881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3233 0.3233 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.4787 ( 22663 PWs) bands (ev): -57.9924 -57.9924 -57.9923 -57.9923 -37.7224 -37.7224 -37.7192 -37.7192 -37.7179 -37.7179 -37.7147 -37.7147 -32.7541 -32.7541 -32.7539 -32.7539 -31.6941 -31.6941 -31.6936 -31.6936 -31.3087 -31.3087 -31.3081 -31.3081 -13.2415 -13.2415 -12.9113 -12.9113 -12.1190 -12.1190 -11.7537 -11.7537 -11.6710 -11.6710 -11.6639 -11.6639 -11.6474 -11.6474 -11.6118 -11.6118 -11.3863 -11.3863 -11.3664 -11.3664 -2.2570 -2.2570 -1.5992 -1.5992 0.0599 0.0599 0.3822 0.3822 0.4133 0.4133 0.5559 0.5559 0.8079 0.8079 0.8557 0.8557 1.4207 1.4207 1.6951 1.6951 1.7364 1.7364 2.1967 2.1967 2.3054 2.3054 2.4309 2.4309 2.5749 2.5749 2.7572 2.7572 2.8449 2.8449 2.8676 2.8676 2.9593 2.9593 3.1956 3.1956 3.2101 3.2101 3.6022 3.6022 3.7011 3.7011 3.7725 3.7725 4.0177 4.0177 4.0713 4.0713 4.2098 4.2098 4.2699 4.2699 4.5321 4.5321 4.8498 4.8498 8.2827 8.2827 8.4003 8.4003 8.8241 8.8241 8.8976 8.8976 9.0652 9.0652 9.1024 9.1024 10.0694 10.0694 10.2150 10.2150 10.3995 10.3995 10.4883 10.4883 11.2816 11.2816 12.6653 12.6653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3602 0.3602 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.7181 ( 22656 PWs) bands (ev): -57.9923 -57.9923 -57.9923 -57.9923 -37.7225 -37.7225 -37.7192 -37.7192 -37.7179 -37.7179 -37.7147 -37.7147 -32.7548 -32.7548 -32.7546 -32.7546 -31.6943 -31.6943 -31.6937 -31.6937 -31.3087 -31.3087 -31.3081 -31.3081 -13.2040 -13.2040 -12.8687 -12.8687 -12.1279 -12.1279 -11.7760 -11.7760 -11.6821 -11.6821 -11.6653 -11.6653 -11.6547 -11.6547 -11.6053 -11.6053 -11.3715 -11.3715 -11.3690 -11.3690 -2.3074 -2.3074 -1.6240 -1.6240 0.0264 0.0264 0.3032 0.3032 0.3297 0.3297 0.4337 0.4337 0.7098 0.7098 0.7469 0.7469 1.2396 1.2396 1.5842 1.5842 1.6859 1.6859 2.1890 2.1890 2.2995 2.2995 2.5111 2.5111 2.7264 2.7264 2.8043 2.8043 2.8739 2.8739 2.9836 2.9836 3.0220 3.0220 3.1417 3.1417 3.2637 3.2637 3.5109 3.5109 3.6729 3.6729 3.7038 3.7038 4.1693 4.1693 4.2289 4.2289 4.2371 4.2371 4.2772 4.2772 4.6504 4.6504 4.7948 4.7948 8.2827 8.2827 8.4103 8.4103 8.8858 8.8858 8.9174 8.9174 9.0921 9.0921 9.0990 9.0990 10.1380 10.1380 10.3995 10.3995 10.6921 10.6921 10.6924 10.6924 11.4709 11.4709 12.8107 12.8107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3599 0.3599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 22664 PWs) bands (ev): -57.9924 -57.9924 -57.9924 -57.9924 -37.7209 -37.7209 -37.7209 -37.7209 -37.7163 -37.7163 -37.7163 -37.7163 -32.7520 -32.7520 -32.7520 -32.7520 -31.6935 -31.6935 -31.6935 -31.6935 -31.3086 -31.3086 -31.3086 -31.3086 -13.1607 -13.1607 -13.1607 -13.1607 -12.0087 -12.0087 -12.0087 -12.0087 -11.6464 -11.6464 -11.6464 -11.6464 -11.5812 -11.5812 -11.5812 -11.5812 -11.3732 -11.3732 -11.3732 -11.3732 -1.8179 -1.8179 -1.8179 -1.8179 0.4300 0.4300 0.4300 0.4300 0.8289 0.8289 0.8289 0.8289 1.3679 1.3679 1.3679 1.3679 1.9498 1.9498 1.9498 1.9498 2.1199 2.1199 2.1199 2.1199 2.4086 2.4086 2.4086 2.4086 2.5065 2.5065 2.5065 2.5065 2.7108 2.7108 2.7108 2.7108 2.7389 2.7389 2.7389 2.7389 3.4147 3.4147 3.4147 3.4147 3.4929 3.4929 3.4929 3.4929 3.7808 3.7808 3.7808 3.7808 4.0718 4.0718 4.0718 4.0718 4.5543 4.5543 4.5543 4.5543 8.2757 8.2757 8.2757 8.2757 8.5406 8.5406 8.5406 8.5406 9.0629 9.0629 9.0629 9.0629 9.4969 9.4969 9.4969 9.4969 10.2351 10.2351 10.2351 10.2351 11.5075 11.5075 11.5075 11.5075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4846 0.4846 0.4846 0.4846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2394 ( 22644 PWs) bands (ev): -57.9924 -57.9924 -57.9924 -57.9924 -37.7208 -37.7208 -37.7208 -37.7208 -37.7163 -37.7163 -37.7163 -37.7163 -32.7527 -32.7527 -32.7527 -32.7527 -31.6936 -31.6936 -31.6936 -31.6936 -31.3085 -31.3085 -31.3085 -31.3085 -13.1285 -13.1285 -13.1285 -13.1285 -11.9924 -11.9924 -11.9924 -11.9924 -11.6440 -11.6440 -11.6440 -11.6440 -11.6110 -11.6110 -11.6110 -11.6110 -11.3718 -11.3718 -11.3718 -11.3718 -1.8636 -1.8636 -1.8636 -1.8636 0.3843 0.3843 0.3843 0.3843 0.6816 0.6816 0.6816 0.6816 1.2457 1.2457 1.2457 1.2457 1.9623 1.9623 1.9623 1.9623 2.1483 2.1483 2.1483 2.1483 2.2066 2.2066 2.2066 2.2066 2.5116 2.5116 2.5116 2.5116 2.7184 2.7184 2.7184 2.7184 2.8070 2.8070 2.8070 2.8070 3.4396 3.4396 3.4396 3.4396 3.6789 3.6789 3.6789 3.6789 3.8146 3.8146 3.8146 3.8146 4.0768 4.0768 4.0768 4.0768 4.5945 4.5945 4.5945 4.5945 8.2838 8.2838 8.2838 8.2838 8.6001 8.6001 8.6001 8.6001 9.0717 9.0717 9.0717 9.0717 9.7864 9.7864 9.7864 9.7864 10.3123 10.3123 10.3123 10.3123 11.6450 11.6450 11.6450 11.6450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3418 0.3418 0.3418 0.3418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.4787 ( 22668 PWs) bands (ev): -57.9923 -57.9923 -57.9923 -57.9923 -37.7208 -37.7208 -37.7208 -37.7208 -37.7163 -37.7163 -37.7163 -37.7163 -32.7540 -32.7540 -32.7540 -32.7540 -31.6939 -31.6939 -31.6939 -31.6939 -31.3084 -31.3084 -31.3084 -31.3084 -13.0586 -13.0586 -13.0586 -13.0586 -11.9712 -11.9712 -11.9712 -11.9712 -11.6645 -11.6645 -11.6645 -11.6645 -11.6378 -11.6378 -11.6378 -11.6378 -11.3701 -11.3701 -11.3701 -11.3701 -1.9516 -1.9516 -1.9516 -1.9516 0.2984 0.2984 0.2984 0.2984 0.4417 0.4417 0.4417 0.4417 0.9860 0.9860 0.9860 0.9860 1.9007 1.9007 1.9007 1.9007 1.9627 1.9627 1.9627 1.9627 2.1711 2.1711 2.1711 2.1711 2.4602 2.4602 2.4602 2.4602 2.8800 2.8800 2.8800 2.8800 2.9659 2.9659 2.9659 2.9659 3.4849 3.4849 3.4849 3.4849 3.7719 3.7719 3.7719 3.7719 3.9830 3.9830 3.9830 3.9830 4.0701 4.0701 4.0701 4.0701 4.7021 4.7021 4.7021 4.7021 8.3018 8.3018 8.3018 8.3018 8.7141 8.7141 8.7141 8.7141 9.0901 9.0901 9.0901 9.0901 10.2683 10.2683 10.2683 10.2683 10.5515 10.5515 10.5515 10.5515 11.9615 11.9615 11.9615 11.9615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1215 0.1215 0.1215 0.1215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.7181 ( 22604 PWs) bands (ev): -57.9923 -57.9923 -57.9923 -57.9923 -37.7208 -37.7208 -37.7208 -37.7208 -37.7163 -37.7163 -37.7163 -37.7163 -32.7547 -32.7547 -32.7547 -32.7547 -31.6940 -31.6940 -31.6940 -31.6940 -31.3084 -31.3084 -31.3084 -31.3084 -13.0201 -13.0201 -13.0201 -13.0201 -11.9708 -11.9708 -11.9708 -11.9708 -11.6830 -11.6830 -11.6830 -11.6830 -11.6354 -11.6354 -11.6354 -11.6354 -11.3698 -11.3698 -11.3698 -11.3698 -1.9940 -1.9940 -1.9940 -1.9940 0.2524 0.2524 0.2524 0.2524 0.3398 0.3398 0.3398 0.3398 0.8625 0.8625 0.8625 0.8625 1.8023 1.8023 1.8023 1.8023 1.9565 1.9565 1.9565 1.9565 2.1506 2.1506 2.1506 2.1506 2.3853 2.3853 2.3853 2.3853 3.0308 3.0308 3.0308 3.0308 3.0850 3.0850 3.0850 3.0850 3.5039 3.5039 3.5039 3.5039 3.6928 3.6928 3.6928 3.6928 4.0578 4.0578 4.0578 4.0578 4.1048 4.1048 4.1048 4.1048 4.7664 4.7664 4.7664 4.7664 8.3117 8.3117 8.3117 8.3117 8.7705 8.7705 8.7705 8.7705 9.0999 9.0999 9.0999 9.0999 10.3823 10.3823 10.3823 10.3823 10.7965 10.7965 10.7965 10.7965 12.1397 12.1397 12.1397 12.1397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0625 0.0625 0.0625 0.0625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 22598 PWs) bands (ev): -57.9924 -57.9924 -57.9924 -57.9924 -37.7218 -37.7218 -37.7186 -37.7186 -37.7186 -37.7186 -37.7154 -37.7154 -32.7520 -32.7520 -32.7519 -32.7519 -31.6936 -31.6936 -31.6934 -31.6934 -31.3087 -31.3087 -31.3084 -31.3084 -13.2682 -13.2682 -13.0209 -13.0209 -12.1638 -12.1638 -11.9043 -11.9043 -11.6455 -11.6455 -11.6305 -11.6305 -11.6082 -11.6082 -11.5452 -11.5452 -11.3809 -11.3809 -11.3724 -11.3724 -2.0097 -2.0097 -1.5989 -1.5989 0.2748 0.2748 0.6360 0.6360 0.6943 0.6943 0.9486 0.9486 1.3504 1.3504 1.4879 1.4879 1.7585 1.7585 1.8493 1.8493 2.0712 2.0712 2.0760 2.0760 2.3970 2.3970 2.4988 2.4988 2.5324 2.5324 2.5341 2.5341 2.5895 2.5895 2.6404 2.6404 2.8765 2.8765 2.9674 2.9674 3.1754 3.1754 3.2208 3.2208 3.6998 3.6998 3.7130 3.7130 3.8015 3.8015 3.8429 3.8429 4.0267 4.0267 4.1401 4.1401 4.1523 4.1523 4.8220 4.8220 8.2323 8.2323 8.2704 8.2704 8.5734 8.5734 8.6435 8.6435 8.8755 8.8755 8.9671 8.9671 9.3518 9.3518 9.6303 9.6303 10.2538 10.2538 10.6187 10.6187 10.7764 10.7764 12.3131 12.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9582 0.9582 0.5824 0.5824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2394 ( 22626 PWs) bands (ev): -57.9924 -57.9924 -57.9924 -57.9924 -37.7218 -37.7218 -37.7186 -37.7186 -37.7185 -37.7185 -37.7154 -37.7154 -32.7527 -32.7527 -32.7526 -32.7526 -31.6938 -31.6938 -31.6935 -31.6935 -31.3087 -31.3087 -31.3083 -31.3083 -13.2365 -13.2365 -12.9876 -12.9876 -12.1488 -12.1488 -11.8813 -11.8813 -11.6694 -11.6694 -11.6498 -11.6498 -11.6058 -11.6058 -11.5651 -11.5651 -11.3820 -11.3820 -11.3686 -11.3686 -2.0620 -2.0620 -1.6344 -1.6344 0.2269 0.2269 0.5255 0.5255 0.6199 0.6199 0.7997 0.7997 1.2133 1.2133 1.3517 1.3517 1.7504 1.7504 1.8394 1.8394 1.9694 1.9694 2.1777 2.1777 2.2002 2.2002 2.3996 2.3996 2.4634 2.4634 2.6347 2.6347 2.6761 2.6761 2.7032 2.7032 2.9047 2.9047 2.9979 2.9979 3.1529 3.1529 3.3708 3.3708 3.7290 3.7290 3.7971 3.7971 3.8328 3.8328 3.9015 3.9015 4.0743 4.0743 4.1623 4.1623 4.2800 4.2800 4.8002 4.8002 8.2376 8.2376 8.2898 8.2898 8.6347 8.6347 8.6999 8.6999 8.8952 8.8952 8.9747 8.9747 9.7169 9.7169 9.8669 9.8669 10.2893 10.2893 10.6232 10.6232 11.0182 11.0182 12.4352 12.4352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9396 0.9396 0.2510 0.2510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.4787 ( 22643 PWs) bands (ev): -57.9924 -57.9924 -57.9923 -57.9923 -37.7218 -37.7218 -37.7185 -37.7185 -37.7185 -37.7185 -37.7154 -37.7154 -32.7540 -32.7540 -32.7539 -32.7539 -31.6941 -31.6941 -31.6937 -31.6937 -31.3087 -31.3087 -31.3082 -31.3082 -13.1681 -13.1681 -12.9143 -12.9143 -12.1286 -12.1286 -11.8333 -11.8333 -11.7218 -11.7218 -11.7119 -11.7119 -11.6099 -11.6099 -11.5713 -11.5713 -11.3790 -11.3790 -11.3658 -11.3658 -2.1633 -2.1633 -1.7017 -1.7017 0.1292 0.1292 0.3146 0.3146 0.4995 0.4995 0.5672 0.5672 1.0200 1.0200 1.1006 1.1006 1.4514 1.4514 1.6575 1.6575 1.8500 1.8500 2.0583 2.0583 2.3548 2.3548 2.4344 2.4344 2.5374 2.5374 2.7220 2.7220 2.7884 2.7884 2.8111 2.8111 2.9130 2.9130 3.0364 3.0364 3.1302 3.1302 3.5137 3.5137 3.7991 3.7991 3.8517 3.8517 3.9078 3.9078 3.9942 3.9942 4.1745 4.1745 4.2219 4.2219 4.5304 4.5304 4.7811 4.7811 8.2523 8.2523 8.3279 8.3279 8.7652 8.7652 8.8040 8.8040 8.9383 8.9383 8.9872 8.9872 10.3561 10.3561 10.3738 10.3738 10.4610 10.4610 10.6221 10.6221 11.4781 11.4781 12.5730 12.5730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8402 0.8402 0.0199 0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.7181 ( 22648 PWs) bands (ev): -57.9923 -57.9923 -57.9923 -57.9923 -37.7218 -37.7218 -37.7185 -37.7185 -37.7185 -37.7185 -37.7153 -37.7153 -32.7547 -32.7547 -32.7546 -32.7546 -31.6942 -31.6942 -31.6938 -31.6938 -31.3086 -31.3086 -31.3082 -31.3082 -13.1306 -13.1306 -12.8732 -12.8732 -12.1259 -12.1259 -11.8075 -11.8075 -11.7654 -11.7654 -11.7337 -11.7337 -11.6114 -11.6114 -11.5681 -11.5681 -11.3728 -11.3728 -11.3691 -11.3691 -2.2126 -2.2126 -1.7336 -1.7336 0.0704 0.0704 0.2132 0.2132 0.4448 0.4448 0.4828 0.4828 0.9539 0.9539 0.9808 0.9808 1.2740 1.2740 1.5479 1.5479 1.8386 1.8386 1.9896 1.9896 2.4174 2.4174 2.4795 2.4795 2.5819 2.5819 2.6721 2.6721 2.8471 2.8471 2.8635 2.8635 2.9814 2.9814 3.0436 3.0436 3.1895 3.1895 3.6276 3.6276 3.6986 3.6986 3.7897 3.7897 4.0134 4.0134 4.0896 4.0896 4.1975 4.1975 4.2297 4.2297 4.6647 4.6647 4.7832 4.7832 8.2608 8.2608 8.3467 8.3467 8.8357 8.8357 8.8496 8.8496 8.9638 8.9638 8.9906 8.9906 10.4285 10.4285 10.6111 10.6111 10.7259 10.7259 10.7399 10.7399 11.6820 11.6820 12.6509 12.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7383 0.7383 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 22678 PWs) bands (ev): -57.9924 -57.9924 -57.9924 -57.9924 -37.7202 -37.7202 -37.7202 -37.7202 -37.7170 -37.7170 -37.7170 -37.7170 -32.7520 -32.7520 -32.7520 -32.7520 -31.6935 -31.6935 -31.6935 -31.6935 -31.3086 -31.3086 -31.3086 -31.3086 -13.1085 -13.1085 -13.1083 -13.1083 -12.1097 -12.1097 -12.1052 -12.1052 -11.6390 -11.6390 -11.6289 -11.6289 -11.5734 -11.5734 -11.5664 -11.5664 -11.3653 -11.3653 -11.3631 -11.3631 -1.7993 -1.7993 -1.7970 -1.7970 0.4711 0.4711 0.4977 0.4977 0.7744 0.7744 0.8093 0.8093 1.6055 1.6055 1.6115 1.6115 1.9057 1.9057 1.9118 1.9118 2.1557 2.1557 2.1629 2.1629 2.3857 2.3857 2.3857 2.3857 2.5003 2.5003 2.5068 2.5068 2.6615 2.6615 2.6655 2.6655 2.7885 2.7885 2.7897 2.7897 3.0762 3.0762 3.0806 3.0806 3.5952 3.5952 3.5964 3.5964 3.8659 3.8659 3.8741 3.8741 4.0494 4.0494 4.0553 4.0553 4.4372 4.4372 4.4375 4.4375 8.1820 8.1820 8.1877 8.1877 8.4497 8.4497 8.4587 8.4587 8.8945 8.8945 8.9118 8.9118 9.5148 9.5148 9.5151 9.5151 10.5976 10.5976 10.6061 10.6061 11.5934 11.5934 11.5941 11.5941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2394 ( 22648 PWs) bands (ev): -57.9924 -57.9924 -57.9924 -57.9924 -37.7202 -37.7202 -37.7202 -37.7202 -37.7170 -37.7170 -37.7170 -37.7170 -32.7527 -32.7527 -32.7527 -32.7527 -31.6937 -31.6937 -31.6937 -31.6937 -31.3085 -31.3085 -31.3085 -31.3085 -13.0769 -13.0769 -13.0766 -13.0766 -12.0854 -12.0854 -12.0812 -12.0812 -11.6648 -11.6648 -11.6568 -11.6568 -11.5781 -11.5781 -11.5732 -11.5732 -11.3666 -11.3666 -11.3644 -11.3644 -1.8477 -1.8477 -1.8457 -1.8457 0.4061 0.4061 0.4316 0.4316 0.6821 0.6821 0.7148 0.7148 1.4853 1.4853 1.4921 1.4921 1.8583 1.8583 1.8635 1.8635 2.1400 2.1400 2.1426 2.1426 2.2758 2.2758 2.2790 2.2790 2.5430 2.5430 2.5435 2.5435 2.6195 2.6195 2.6241 2.6241 2.8002 2.8002 2.8019 2.8019 3.1941 3.1941 3.2034 3.2034 3.6437 3.6437 3.6451 3.6451 3.9282 3.9282 3.9339 3.9339 4.0964 4.0964 4.0967 4.0967 4.4921 4.4921 4.4931 4.4931 8.2014 8.2014 8.2059 8.2059 8.5173 8.5173 8.5240 8.5240 8.9089 8.9089 8.9245 8.9245 9.8384 9.8384 9.8389 9.8389 10.6289 10.6289 10.6364 10.6364 11.7352 11.7352 11.7355 11.7355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.4787 ( 22668 PWs) bands (ev): -57.9923 -57.9923 -57.9923 -57.9923 -37.7202 -37.7202 -37.7202 -37.7202 -37.7169 -37.7169 -37.7169 -37.7169 -32.7540 -32.7540 -32.7540 -32.7540 -31.6939 -31.6939 -31.6939 -31.6939 -31.3085 -31.3085 -31.3085 -31.3085 -13.0081 -13.0081 -13.0075 -13.0075 -12.0400 -12.0400 -12.0355 -12.0355 -11.7302 -11.7302 -11.7239 -11.7239 -11.5770 -11.5770 -11.5748 -11.5748 -11.3701 -11.3701 -11.3685 -11.3685 -1.9390 -1.9390 -1.9375 -1.9375 0.2425 0.2425 0.2608 0.2608 0.5613 0.5613 0.5875 0.5875 1.2444 1.2444 1.2540 1.2540 1.7583 1.7583 1.7599 1.7599 1.9431 1.9431 1.9480 1.9480 2.2074 2.2074 2.2085 2.2085 2.5688 2.5688 2.5708 2.5708 2.6563 2.6563 2.6634 2.6634 2.9151 2.9151 2.9241 2.9241 3.3742 3.3742 3.3837 3.3837 3.7589 3.7589 3.7623 3.7623 3.9383 3.9383 3.9409 3.9409 4.1304 4.1304 4.1364 4.1364 4.6563 4.6563 4.6573 4.6573 8.2429 8.2429 8.2454 8.2454 8.6573 8.6573 8.6610 8.6610 8.9381 8.9381 8.9510 8.9510 10.4548 10.4548 10.4559 10.4559 10.6970 10.6970 10.7025 10.7025 12.0370 12.0370 12.0380 12.0380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9133 0.9133 0.8973 0.8973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.7181 ( 22640 PWs) bands (ev): -57.9923 -57.9923 -57.9923 -57.9923 -37.7201 -37.7201 -37.7201 -37.7201 -37.7169 -37.7169 -37.7169 -37.7169 -32.7547 -32.7547 -32.7547 -32.7547 -31.6940 -31.6940 -31.6940 -31.6940 -31.3084 -31.3084 -31.3084 -31.3084 -12.9701 -12.9701 -12.9693 -12.9693 -12.0212 -12.0212 -12.0162 -12.0162 -11.7643 -11.7643 -11.7574 -11.7574 -11.5750 -11.5750 -11.5733 -11.5733 -11.3725 -11.3725 -11.3713 -11.3713 -1.9822 -1.9822 -1.9810 -1.9810 0.1470 0.1470 0.1616 0.1616 0.5224 0.5224 0.5464 0.5464 1.1299 1.1299 1.1420 1.1420 1.6984 1.6984 1.7036 1.7036 1.8735 1.8735 1.8808 1.8808 2.1566 2.1566 2.1582 2.1582 2.5524 2.5524 2.5561 2.5561 2.6716 2.6716 2.6827 2.6827 3.0186 3.0186 3.0267 3.0267 3.5544 3.5544 3.5627 3.5627 3.7218 3.7218 3.7218 3.7218 3.9295 3.9295 3.9315 3.9315 4.1307 4.1307 4.1392 4.1392 4.7493 4.7493 4.7500 4.7500 8.2638 8.2638 8.2655 8.2655 8.7283 8.7283 8.7308 8.7308 8.9543 8.9543 8.9659 8.9659 10.6641 10.6641 10.6694 10.6694 10.8220 10.8220 10.8227 10.8227 12.1883 12.1883 12.1900 12.1900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6936 0.6936 0.6662 0.6662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 22640 PWs) bands (ev): -57.9924 -57.9924 -57.9924 -57.9924 -37.7186 -37.7186 -37.7186 -37.7186 -37.7186 -37.7186 -37.7186 -37.7186 -32.7520 -32.7520 -32.7520 -32.7520 -31.6935 -31.6935 -31.6935 -31.6935 -31.3086 -31.3086 -31.3086 -31.3086 -13.0471 -13.0471 -13.0471 -13.0471 -12.2072 -12.2072 -12.2072 -12.2072 -11.6262 -11.6262 -11.6262 -11.6262 -11.5612 -11.5612 -11.5612 -11.5612 -11.3557 -11.3557 -11.3557 -11.3557 -1.7800 -1.7800 -1.7800 -1.7800 0.5478 0.5478 0.5478 0.5478 0.7642 0.7642 0.7642 0.7642 1.8877 1.8877 1.8877 1.8877 1.9368 1.9368 1.9368 1.9368 2.2030 2.2030 2.2030 2.2030 2.3428 2.3428 2.3428 2.3428 2.4491 2.4491 2.4491 2.4491 2.7080 2.7080 2.7080 2.7080 2.7640 2.7640 2.7640 2.7640 2.8100 2.8100 2.8100 2.8100 3.4762 3.4762 3.4762 3.4762 3.9419 3.9419 3.9419 3.9419 4.2143 4.2143 4.2143 4.2143 4.2406 4.2406 4.2406 4.2406 8.1051 8.1051 8.1051 8.1051 8.3268 8.3268 8.3268 8.3268 8.8470 8.8470 8.8470 8.8470 9.5321 9.5321 9.5321 9.5321 10.9018 10.9018 10.9018 10.9018 11.9105 11.9105 11.9105 11.9105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0216 0.0216 0.0216 0.0216 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2394 ( 22636 PWs) bands (ev): -57.9924 -57.9924 -57.9924 -57.9924 -37.7186 -37.7186 -37.7186 -37.7186 -37.7186 -37.7186 -37.7186 -37.7186 -32.7527 -32.7527 -32.7527 -32.7527 -31.6937 -31.6937 -31.6937 -31.6937 -31.3085 -31.3085 -31.3085 -31.3085 -13.0163 -13.0163 -13.0163 -13.0163 -12.1779 -12.1779 -12.1779 -12.1779 -11.6641 -11.6641 -11.6641 -11.6641 -11.5584 -11.5584 -11.5584 -11.5584 -11.3595 -11.3595 -11.3595 -11.3595 -1.8314 -1.8314 -1.8314 -1.8314 0.4485 0.4485 0.4485 0.4485 0.7390 0.7390 0.7390 0.7390 1.7921 1.7921 1.7921 1.7921 1.8725 1.8725 1.8725 1.8725 2.0770 2.0770 2.0770 2.0770 2.3072 2.3072 2.3072 2.3072 2.4275 2.4275 2.4275 2.4275 2.6657 2.6657 2.6657 2.6657 2.7167 2.7167 2.7167 2.7167 3.0230 3.0230 3.0230 3.0230 3.5177 3.5177 3.5177 3.5177 3.9970 3.9970 3.9970 3.9970 4.1983 4.1983 4.1983 4.1983 4.3831 4.3831 4.3831 4.3831 8.1328 8.1328 8.1328 8.1328 8.4022 8.4022 8.4022 8.4022 8.8594 8.8594 8.8594 8.8594 9.8731 9.8731 9.8731 9.8731 10.9078 10.9078 10.9078 10.9078 11.9882 11.9882 11.9882 11.9882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.4787 ( 22584 PWs) bands (ev): -57.9923 -57.9923 -57.9923 -57.9923 -37.7185 -37.7185 -37.7185 -37.7185 -37.7185 -37.7185 -37.7185 -37.7185 -32.7540 -32.7540 -32.7540 -32.7540 -31.6939 -31.6939 -31.6939 -31.6939 -31.3085 -31.3085 -31.3085 -31.3085 -12.9488 -12.9488 -12.9488 -12.9488 -12.1172 -12.1172 -12.1172 -12.1172 -11.7460 -11.7460 -11.7460 -11.7460 -11.5525 -11.5525 -11.5525 -11.5525 -11.3687 -11.3687 -11.3687 -11.3687 -1.9266 -1.9266 -1.9266 -1.9266 0.2349 0.2349 0.2349 0.2349 0.7024 0.7024 0.7024 0.7024 1.6599 1.6599 1.6599 1.6599 1.7328 1.7328 1.7328 1.7328 1.8439 1.8439 1.8439 1.8439 2.1605 2.1605 2.1605 2.1605 2.3116 2.3116 2.3116 2.3116 2.6060 2.6060 2.6060 2.6060 3.0406 3.0406 3.0406 3.0406 3.2299 3.2299 3.2299 3.2299 3.6359 3.6359 3.6359 3.6359 4.0026 4.0026 4.0026 4.0026 4.1251 4.1251 4.1251 4.1251 4.6535 4.6535 4.6535 4.6535 8.1927 8.1927 8.1927 8.1927 8.5660 8.5660 8.5660 8.5660 8.8842 8.8842 8.8842 8.8842 10.5210 10.5210 10.5210 10.5210 10.9196 10.9196 10.9196 10.9196 12.1544 12.1544 12.1544 12.1544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.7181 ( 22696 PWs) bands (ev): -57.9923 -57.9923 -57.9923 -57.9923 -37.7185 -37.7185 -37.7185 -37.7185 -37.7185 -37.7185 -37.7185 -37.7185 -32.7547 -32.7547 -32.7547 -32.7547 -31.6940 -31.6940 -31.6940 -31.6940 -31.3084 -31.3084 -31.3084 -31.3084 -12.9114 -12.9114 -12.9114 -12.9114 -12.0857 -12.0857 -12.0857 -12.0857 -11.7907 -11.7907 -11.7907 -11.7907 -11.5495 -11.5495 -11.5495 -11.5495 -11.3742 -11.3742 -11.3742 -11.3742 -1.9709 -1.9709 -1.9709 -1.9709 0.1241 0.1241 0.1241 0.1241 0.6886 0.6886 0.6886 0.6886 1.6100 1.6100 1.6100 1.6100 1.6609 1.6609 1.6609 1.6609 1.7469 1.7469 1.7469 1.7469 2.0566 2.0566 2.0566 2.0566 2.3026 2.3026 2.3026 2.3026 2.5723 2.5723 2.5723 2.5723 3.2432 3.2432 3.2432 3.2432 3.3033 3.3033 3.3033 3.3033 3.7638 3.7638 3.7638 3.7638 3.9022 3.9022 3.9022 3.9022 4.0908 4.0908 4.0908 4.0908 4.7684 4.7684 4.7684 4.7684 8.2219 8.2219 8.2219 8.2219 8.6519 8.6519 8.6519 8.6519 8.8994 8.8994 8.8994 8.8994 10.8277 10.8277 10.8277 10.8277 10.9255 10.9255 10.9255 10.9255 12.2457 12.2457 12.2457 12.2457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9801 0.9801 0.9801 0.9801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.2749 ev ! total energy = -699.33941672 Ry Harris-Foulkes estimate = -699.33941672 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -349.02314677 Ry hartree contribution = 220.25068951 Ry xc contribution = -143.89728550 Ry ewald contribution = -426.66849266 Ry smearing contrib. (-TS) = -0.00118131 Ry convergence has been achieved in 18 iterations Writing output data file Li2VGeO5.save init_run : 9.90s CPU 10.16s WALL ( 1 calls) electrons : 429.87s CPU 435.02s WALL ( 1 calls) Called by init_run: wfcinit : 8.92s CPU 9.01s WALL ( 1 calls) potinit : 0.17s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 372.28s CPU 374.13s WALL ( 18 calls) sum_band : 53.86s CPU 55.36s WALL ( 18 calls) v_of_rho : 0.27s CPU 0.28s WALL ( 19 calls) v_h : 0.02s CPU 0.02s WALL ( 19 calls) v_xc : 0.25s CPU 0.26s WALL ( 19 calls) newd : 3.10s CPU 4.95s WALL ( 19 calls) mix_rho : 0.30s CPU 0.30s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.56s CPU 1.62s WALL ( 888 calls) cegterg : 357.20s CPU 358.85s WALL ( 432 calls) Called by sum_band: sum_band:bec : 2.01s CPU 2.02s WALL ( 432 calls) addusdens : 3.01s CPU 4.31s WALL ( 18 calls) Called by *egterg: h_psi : 232.29s CPU 233.42s WALL ( 1869 calls) s_psi : 17.98s CPU 17.95s WALL ( 1869 calls) g_psi : 0.71s CPU 0.75s WALL ( 1413 calls) cdiaghg : 46.52s CPU 47.11s WALL ( 1845 calls) cegterg:over : 20.58s CPU 20.56s WALL ( 1413 calls) cegterg:upda : 22.18s CPU 22.16s WALL ( 1413 calls) cegterg:last : 7.50s CPU 7.49s WALL ( 432 calls) cdiaghg:chol : 2.86s CPU 2.95s WALL ( 1845 calls) cdiaghg:inve : 2.17s CPU 2.19s WALL ( 1845 calls) cdiaghg:para : 3.92s CPU 3.98s WALL ( 3690 calls) Called by h_psi: h_psi:vloc : 190.65s CPU 191.58s WALL ( 1869 calls) h_psi:vnl : 39.38s CPU 39.43s WALL ( 1869 calls) add_vuspsi : 19.10s CPU 19.05s WALL ( 1869 calls) General routines calbec : 27.78s CPU 27.90s WALL ( 2301 calls) fft : 0.61s CPU 0.61s WALL ( 573 calls) ffts : 0.10s CPU 0.08s WALL ( 148 calls) fftw : 210.88s CPU 211.97s WALL ( 688752 calls) interpolate : 0.27s CPU 0.25s WALL ( 148 calls) Parallel routines fft_scatter : 64.23s CPU 64.69s WALL ( 689473 calls) PWSCF : 7m30.75s CPU 7m38.96s WALL This run was terminated on: 19:15:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=