Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:41 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 206 130 36 9336 4750 690 Max 207 131 37 9339 4767 693 Sum 7417 4709 1313 336149 171323 24901 bravais-lattice index = 14 lattice parameter (alat) = 12.0092 a.u. unit-cell volume = 1212.5231 (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)= 12.009209 celldm(2)= 1.000000 celldm(3)= 0.700079 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 0.700079 ) 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 1.428411 ) PseudoPot. # 1 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. # 2 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. # 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 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 O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 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 0.2380685), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4761370), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7142054), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2380685), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.4761370), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7142054), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2380685), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.4761370), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7142054), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2380685), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.4761370), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7142054), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2380685), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.4761370), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7142054), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2380685), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.4761370), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7142054), 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: 336149 G-vectors FFT dimensions: ( 100, 100, 72) Smooth grid: 171323 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.36 Mb ( 1210, 128) NL pseudopotentials 3.06 Mb ( 605, 332) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.07 Mb ( 9338) G-vector shells 0.03 Mb ( 4190) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.45 Mb ( 1210, 512) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.30 Mb ( 332, 2, 128) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 105.97863, renormalised to 106.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 13.1 secs per-process dynamical memory: 138.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 35.7 secs total energy = -696.28315258 Ry Harris-Foulkes estimate = -700.26095626 Ry estimated scf accuracy < 5.26997867 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 3.3 total cpu time spent up to now is 67.1 secs total energy = -690.15708731 Ry Harris-Foulkes estimate = -705.28488892 Ry estimated scf accuracy < 60.96508174 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-03, avg # of iterations = 4.1 total cpu time spent up to now is 94.0 secs total energy = -698.69917091 Ry Harris-Foulkes estimate = -700.09042418 Ry estimated scf accuracy < 4.80866041 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-03, avg # of iterations = 2.6 total cpu time spent up to now is 114.1 secs total energy = -698.97206816 Ry Harris-Foulkes estimate = -699.15725234 Ry estimated scf accuracy < 0.64859248 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-04, avg # of iterations = 4.3 total cpu time spent up to now is 145.8 secs total energy = -699.23153869 Ry Harris-Foulkes estimate = -699.29517037 Ry estimated scf accuracy < 0.21736392 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 1.1 total cpu time spent up to now is 164.1 secs total energy = -699.20973680 Ry Harris-Foulkes estimate = -699.23930810 Ry estimated scf accuracy < 0.12612077 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 3.0 negative rho (up, down): 6.657E-06 0.000E+00 total cpu time spent up to now is 189.4 secs total energy = -699.23357667 Ry Harris-Foulkes estimate = -699.23823043 Ry estimated scf accuracy < 0.02224525 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 2.5 negative rho (up, down): 2.158E-05 0.000E+00 total cpu time spent up to now is 208.9 secs total energy = -699.23364609 Ry Harris-Foulkes estimate = -699.23572039 Ry estimated scf accuracy < 0.00454054 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-06, avg # of iterations = 3.8 negative rho (up, down): 2.529E-05 0.000E+00 total cpu time spent up to now is 237.0 secs total energy = -699.23456919 Ry Harris-Foulkes estimate = -699.23483345 Ry estimated scf accuracy < 0.00097654 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-07, avg # of iterations = 2.3 negative rho (up, down): 2.522E-05 0.000E+00 total cpu time spent up to now is 257.1 secs total energy = -699.23455179 Ry Harris-Foulkes estimate = -699.23464175 Ry estimated scf accuracy < 0.00036871 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-07, avg # of iterations = 2.2 negative rho (up, down): 2.473E-05 0.000E+00 total cpu time spent up to now is 279.0 secs total energy = -699.23461062 Ry Harris-Foulkes estimate = -699.23462794 Ry estimated scf accuracy < 0.00004156 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-08, avg # of iterations = 4.2 negative rho (up, down): 2.508E-05 0.000E+00 total cpu time spent up to now is 307.1 secs total energy = -699.23462468 Ry Harris-Foulkes estimate = -699.23462561 Ry estimated scf accuracy < 0.00000297 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 3.7 negative rho (up, down): 2.521E-05 0.000E+00 total cpu time spent up to now is 334.5 secs total energy = -699.23462457 Ry Harris-Foulkes estimate = -699.23462560 Ry estimated scf accuracy < 0.00000168 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 3.8 negative rho (up, down): 2.520E-05 0.000E+00 total cpu time spent up to now is 363.5 secs total energy = -699.23462505 Ry Harris-Foulkes estimate = -699.23462524 Ry estimated scf accuracy < 0.00000041 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-10, avg # of iterations = 3.9 negative rho (up, down): 2.519E-05 0.000E+00 total cpu time spent up to now is 384.8 secs total energy = -699.23462508 Ry Harris-Foulkes estimate = -699.23462509 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-11, avg # of iterations = 4.0 negative rho (up, down): 2.519E-05 0.000E+00 total cpu time spent up to now is 417.6 secs total energy = -699.23462514 Ry Harris-Foulkes estimate = -699.23462515 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-11, avg # of iterations = 1.0 negative rho (up, down): 2.519E-05 0.000E+00 total cpu time spent up to now is 435.8 secs total energy = -699.23462513 Ry Harris-Foulkes estimate = -699.23462514 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-11, avg # of iterations = 2.8 negative rho (up, down): 2.519E-05 0.000E+00 total cpu time spent up to now is 459.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21467 PWs) bands (ev): -57.7376 -57.7376 -57.7376 -57.7376 -37.3536 -37.3536 -37.3480 -37.3480 -37.3480 -37.3480 -37.3426 -37.3426 -32.4964 -32.4964 -32.4962 -32.4962 -31.4281 -31.4281 -31.4275 -31.4275 -31.0410 -31.0410 -31.0401 -31.0401 -13.2006 -13.2006 -12.7825 -12.7825 -11.8511 -11.8511 -11.4525 -11.4525 -11.4493 -11.4493 -11.4256 -11.4256 -11.4141 -11.4141 -11.3156 -11.3156 -11.1726 -11.1726 -11.1713 -11.1713 -1.1797 -1.1797 -0.2581 -0.2581 0.3077 0.3077 1.0247 1.0247 1.0279 1.0279 1.0871 1.0871 1.5182 1.5182 1.5197 1.5197 1.7165 1.7165 1.7977 1.7977 2.0399 2.0399 2.3883 2.3883 2.3939 2.3939 2.7467 2.7467 2.7573 2.7573 2.7725 2.7725 2.8404 2.8404 3.0963 3.0963 3.2738 3.2738 3.3417 3.3417 3.3477 3.3477 3.9876 3.9876 3.9952 3.9952 4.1099 4.1099 4.1457 4.1457 4.1664 4.1664 4.1732 4.1732 4.6592 4.6592 4.6815 4.6815 5.6219 5.6219 8.6061 8.6061 8.7189 8.7189 9.1934 9.1934 9.2249 9.2249 9.2716 9.2716 9.3034 9.3034 9.4196 9.4196 9.8862 9.8862 10.1129 10.1129 10.4837 10.4837 11.3876 11.3876 12.8889 12.8889 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 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2381 ( 21451 PWs) bands (ev): -57.7376 -57.7376 -57.7375 -57.7375 -37.3536 -37.3536 -37.3480 -37.3480 -37.3479 -37.3479 -37.3426 -37.3426 -32.4972 -32.4972 -32.4970 -32.4970 -31.4284 -31.4284 -31.4276 -31.4276 -31.0410 -31.0410 -31.0400 -31.0400 -13.1692 -13.1692 -12.7479 -12.7479 -11.8553 -11.8553 -11.4610 -11.4610 -11.4573 -11.4573 -11.4125 -11.4125 -11.4015 -11.4015 -11.3593 -11.3593 -11.1755 -11.1755 -11.1403 -11.1403 -1.2382 -1.2382 -0.2685 -0.2685 0.2622 0.2622 0.8885 0.8885 0.8924 0.8924 0.9964 0.9964 1.2727 1.2727 1.2754 1.2754 1.7025 1.7025 1.8235 1.8235 2.2438 2.2438 2.2565 2.2565 2.4506 2.4506 2.4523 2.4523 2.6920 2.6920 2.9570 2.9570 2.9816 2.9816 3.1132 3.1132 3.3404 3.3404 3.3514 3.3514 3.5344 3.5344 3.9688 3.9688 4.0261 4.0261 4.0493 4.0493 4.2128 4.2128 4.2192 4.2192 4.2317 4.2317 4.7470 4.7470 4.7686 4.7686 5.5494 5.5494 8.6006 8.6006 8.7243 8.7243 9.2137 9.2137 9.2454 9.2454 9.2865 9.2865 9.3164 9.3164 9.7920 9.7920 10.1225 10.1225 10.1566 10.1566 10.5013 10.5013 11.7432 11.7432 13.0954 13.0954 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 0.0293 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4761 ( 21399 PWs) bands (ev): -57.7376 -57.7376 -57.7375 -57.7375 -37.3535 -37.3535 -37.3479 -37.3479 -37.3479 -37.3479 -37.3425 -37.3425 -32.4989 -32.4989 -32.4987 -32.4987 -31.4288 -31.4288 -31.4278 -31.4278 -31.0410 -31.0410 -31.0398 -31.0398 -13.1017 -13.1017 -12.6714 -12.6714 -11.8779 -11.8779 -11.4696 -11.4696 -11.4669 -11.4669 -11.4532 -11.4532 -11.3946 -11.3946 -11.3832 -11.3832 -11.1432 -11.1432 -11.1044 -11.1044 -1.3574 -1.3574 -0.2870 -0.2870 0.1925 0.1925 0.6694 0.6694 0.6739 0.6739 0.8713 0.8713 0.9248 0.9248 0.9280 0.9280 1.4886 1.4886 1.6757 1.6757 1.8398 1.8398 2.4850 2.4850 2.4892 2.4892 2.6713 2.6713 2.7560 2.7560 3.1460 3.1460 3.2034 3.2034 3.2285 3.2285 3.4319 3.4319 3.4497 3.4497 3.5371 3.5371 3.6155 3.6155 3.9221 3.9221 3.9455 3.9455 4.3597 4.3597 4.5479 4.5479 4.5485 4.5485 4.8839 4.8839 4.9034 4.9034 5.3824 5.3824 8.5911 8.5911 8.7335 8.7335 9.2609 9.2609 9.2925 9.2925 9.3095 9.3095 9.3405 9.3405 10.2195 10.2195 10.4489 10.4489 10.5497 10.5497 10.7280 10.7280 12.4775 12.4775 13.6434 13.6434 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 0.0569 0.0569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7142 ( 21412 PWs) bands (ev): -57.7375 -57.7375 -57.7375 -57.7375 -37.3536 -37.3536 -37.3479 -37.3479 -37.3479 -37.3479 -37.3425 -37.3425 -32.4998 -32.4998 -32.4995 -32.4995 -31.4290 -31.4290 -31.4279 -31.4279 -31.0410 -31.0410 -31.0397 -31.0397 -13.0653 -13.0653 -12.6284 -12.6284 -11.8966 -11.8966 -11.5063 -11.5063 -11.4724 -11.4724 -11.4690 -11.4690 -11.3871 -11.3871 -11.3755 -11.3755 -11.1068 -11.1068 -11.1010 -11.1010 -1.4182 -1.4182 -0.2951 -0.2951 0.1640 0.1640 0.5771 0.5771 0.5817 0.5817 0.7849 0.7849 0.7882 0.7882 0.8234 0.8234 1.2778 1.2778 1.6605 1.6605 1.6626 1.6626 2.4782 2.4782 2.4840 2.4840 2.9921 2.9921 3.0785 3.0785 3.1621 3.1621 3.2319 3.2319 3.2826 3.2826 3.3082 3.3082 3.3674 3.3674 3.5027 3.5027 3.5222 3.5222 3.8745 3.8745 3.8978 3.8978 4.4454 4.4454 4.7179 4.7179 4.7192 4.7192 4.9365 4.9365 4.9549 4.9549 5.2800 5.2800 8.5870 8.5870 8.7376 8.7376 9.2902 9.2902 9.3173 9.3173 9.3213 9.3213 9.3496 9.3496 10.2401 10.2401 10.5795 10.5795 10.8732 10.8732 10.9447 10.9447 12.9023 12.9023 14.1798 14.1798 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 0.0754 0.0754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21407 PWs) bands (ev): -57.7376 -57.7376 -57.7376 -57.7376 -37.3527 -37.3527 -37.3488 -37.3488 -37.3472 -37.3472 -37.3434 -37.3434 -32.4963 -32.4963 -32.4962 -32.4962 -31.4281 -31.4281 -31.4276 -31.4276 -31.0409 -31.0409 -31.0403 -31.0403 -13.1226 -13.1226 -12.8090 -12.8090 -11.8679 -11.8679 -11.5504 -11.5504 -11.4464 -11.4464 -11.4243 -11.4243 -11.4177 -11.4177 -11.3280 -11.3280 -11.1541 -11.1541 -11.1423 -11.1423 -1.0508 -1.0508 -0.4082 -0.4082 0.4292 0.4292 0.8894 0.8894 1.0294 1.0294 1.3434 1.3434 1.3700 1.3700 1.6066 1.6066 1.8341 1.8341 1.9156 1.9156 2.1778 2.1778 2.2611 2.2611 2.4577 2.4577 2.7200 2.7200 2.8139 2.8139 2.8366 2.8366 2.8685 2.8685 2.9583 2.9583 3.1016 3.1016 3.5900 3.5900 3.6224 3.6224 3.6283 3.6283 3.9094 3.9094 3.9642 3.9642 4.1528 4.1528 4.1676 4.1676 4.1746 4.1746 4.3178 4.3178 4.7196 4.7196 5.4423 5.4423 8.5679 8.5679 8.6426 8.6426 9.0579 9.0579 9.1255 9.1255 9.2312 9.2312 9.2821 9.2821 9.5307 9.5307 9.8541 9.8541 10.3980 10.3980 10.6590 10.6590 11.7729 11.7729 13.0527 13.0527 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 0.2492 0.2492 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2381 ( 21405 PWs) bands (ev): -57.7376 -57.7376 -57.7375 -57.7375 -37.3527 -37.3527 -37.3488 -37.3488 -37.3472 -37.3472 -37.3433 -37.3433 -32.4972 -32.4972 -32.4971 -32.4971 -31.4283 -31.4283 -31.4277 -31.4277 -31.0409 -31.0409 -31.0402 -31.0402 -13.0914 -13.0914 -12.7759 -12.7759 -11.8611 -11.8611 -11.5362 -11.5362 -11.4515 -11.4515 -11.4336 -11.4336 -11.4145 -11.4145 -11.3669 -11.3669 -11.1508 -11.1508 -11.1266 -11.1266 -1.1111 -1.1111 -0.4414 -0.4414 0.3924 0.3924 0.8084 0.8084 0.8893 0.8893 1.1576 1.1576 1.2225 1.2225 1.4425 1.4425 1.8360 1.8360 1.9303 1.9303 2.2750 2.2750 2.3133 2.3133 2.3401 2.3401 2.5136 2.5136 2.6668 2.6668 2.8949 2.8949 3.0040 3.0040 3.0642 3.0642 3.1556 3.1556 3.5236 3.5236 3.5700 3.5700 3.7938 3.7938 4.0543 4.0543 4.0700 4.0700 4.0779 4.0779 4.1224 4.1224 4.3057 4.3057 4.4273 4.4273 4.8018 4.8018 5.3960 5.3960 8.5677 8.5677 8.6507 8.6507 9.0863 9.0863 9.1493 9.1493 9.2502 9.2502 9.2968 9.2968 9.9013 9.9013 10.1212 10.1212 10.4386 10.4386 10.6921 10.6921 12.0729 12.0729 13.2540 13.2540 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 0.2519 0.2519 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4761 ( 21399 PWs) bands (ev): -57.7375 -57.7375 -57.7375 -57.7375 -37.3527 -37.3527 -37.3487 -37.3487 -37.3471 -37.3471 -37.3433 -37.3433 -32.4989 -32.4989 -32.4987 -32.4987 -31.4286 -31.4286 -31.4279 -31.4279 -31.0409 -31.0409 -31.0400 -31.0400 -13.0242 -13.0242 -12.7033 -12.7033 -11.8615 -11.8615 -11.5231 -11.5231 -11.4608 -11.4608 -11.4562 -11.4562 -11.4349 -11.4349 -11.4003 -11.4003 -11.1289 -11.1289 -11.1042 -11.1042 -1.2304 -1.2304 -0.5056 -0.5056 0.3330 0.3330 0.6609 0.6609 0.6652 0.6652 0.8458 0.8458 1.0448 1.0448 1.1432 1.1432 1.6124 1.6124 1.8198 1.8198 1.9534 1.9534 2.3510 2.3510 2.4391 2.4391 2.6374 2.6374 2.7297 2.7297 3.0120 3.0120 3.0929 3.0929 3.2295 3.2295 3.2645 3.2645 3.4124 3.4124 3.5803 3.5803 3.8191 3.8191 3.9373 3.9373 3.9552 3.9552 4.2256 4.2256 4.4604 4.4604 4.4993 4.4993 4.6208 4.6208 4.9549 4.9549 5.3076 5.3076 8.5696 8.5696 8.6679 8.6679 9.1508 9.1508 9.1918 9.1918 9.2911 9.2911 9.3233 9.3233 10.4337 10.4337 10.5569 10.5569 10.7367 10.7367 10.8291 10.8291 12.7548 12.7548 13.8058 13.8058 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 0.2270 0.2270 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.7142 ( 21432 PWs) bands (ev): -57.7375 -57.7375 -57.7375 -57.7375 -37.3527 -37.3527 -37.3487 -37.3487 -37.3471 -37.3471 -37.3433 -37.3433 -32.4997 -32.4997 -32.4995 -32.4995 -31.4288 -31.4288 -31.4281 -31.4281 -31.0409 -31.0409 -31.0399 -31.0399 -12.9878 -12.9878 -12.6629 -12.6629 -11.8702 -11.8702 -11.5423 -11.5423 -11.4736 -11.4736 -11.4579 -11.4579 -11.4443 -11.4443 -11.3942 -11.3942 -11.1071 -11.1071 -11.1005 -11.1005 -1.2899 -1.2899 -0.5368 -0.5368 0.3059 0.3059 0.5678 0.5678 0.5904 0.5904 0.7181 0.7181 0.9791 0.9791 1.0052 1.0052 1.4302 1.4302 1.8010 1.8010 1.8097 1.8097 2.3517 2.3517 2.4360 2.4360 2.7096 2.7096 2.9408 2.9408 2.9842 2.9842 3.1804 3.1804 3.3110 3.3110 3.3128 3.3128 3.3532 3.3532 3.6025 3.6025 3.7392 3.7392 3.8725 3.8725 3.9034 3.9034 4.3228 4.3228 4.5547 4.5547 4.6167 4.6167 4.7054 4.7054 5.0423 5.0423 5.2671 5.2671 8.5715 8.5715 8.6770 8.6770 9.1945 9.1945 9.2043 9.2043 9.3142 9.3142 9.3345 9.3345 10.4774 10.4774 10.7060 10.7060 11.0075 11.0075 11.0588 11.0588 13.1785 13.1785 14.3644 14.3644 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 0.2028 0.2028 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 = 0.0000-0.5000 0.0000 ( 21422 PWs) bands (ev): -57.7376 -57.7376 -57.7376 -57.7376 -37.3508 -37.3508 -37.3508 -37.3508 -37.3453 -37.3453 -37.3453 -37.3453 -32.4963 -32.4963 -32.4963 -32.4963 -31.4278 -31.4278 -31.4278 -31.4278 -31.0406 -31.0406 -31.0406 -31.0406 -12.9433 -12.9433 -12.9433 -12.9433 -11.7696 -11.7696 -11.7696 -11.7696 -11.4353 -11.4353 -11.4353 -11.4353 -11.3654 -11.3654 -11.3654 -11.3654 -11.1314 -11.1314 -11.1314 -11.1314 -0.7420 -0.7420 -0.7420 -0.7420 0.6956 0.6956 0.6956 0.6956 1.1350 1.1350 1.1350 1.1350 1.5911 1.5911 1.5911 1.5911 2.0541 2.0541 2.0541 2.0541 2.2626 2.2626 2.2626 2.2626 2.6702 2.6702 2.6702 2.6702 2.7834 2.7834 2.7834 2.7834 2.9977 2.9977 2.9977 2.9977 3.0144 3.0144 3.0144 3.0144 3.8302 3.8302 3.8302 3.8302 3.8740 3.8740 3.8740 3.8740 3.9396 3.9396 3.9396 3.9396 4.1807 4.1807 4.1807 4.1807 5.0130 5.0130 5.0130 5.0130 8.5516 8.5516 8.5516 8.5516 8.9815 8.9815 8.9815 8.9815 9.2611 9.2611 9.2611 9.2611 9.7259 9.7259 9.7259 9.7259 10.7101 10.7101 10.7101 10.7101 12.6564 12.6564 12.6564 12.6564 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 0.5245 0.5245 0.5245 0.5245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2381 ( 21410 PWs) bands (ev): -57.7376 -57.7376 -57.7376 -57.7376 -37.3508 -37.3508 -37.3508 -37.3508 -37.3452 -37.3452 -37.3452 -37.3452 -32.4971 -32.4971 -32.4971 -32.4971 -31.4280 -31.4280 -31.4280 -31.4280 -31.0406 -31.0406 -31.0406 -31.0406 -12.9121 -12.9121 -12.9121 -12.9121 -11.7525 -11.7525 -11.7525 -11.7525 -11.4331 -11.4331 -11.4331 -11.4331 -11.3958 -11.3958 -11.3958 -11.3958 -11.1250 -11.1250 -11.1250 -11.1250 -0.7984 -0.7984 -0.7984 -0.7984 0.6609 0.6609 0.6609 0.6609 0.9710 0.9710 0.9710 0.9710 1.4784 1.4784 1.4784 1.4784 2.0848 2.0848 2.0848 2.0848 2.3093 2.3093 2.3093 2.3093 2.4604 2.4604 2.4604 2.4604 2.7654 2.7654 2.7654 2.7654 2.9386 2.9386 2.9386 2.9386 3.0996 3.0996 3.0996 3.0996 3.8819 3.8819 3.8819 3.8819 3.9490 3.9490 3.9490 3.9490 4.0779 4.0779 4.0779 4.0779 4.2055 4.2055 4.2055 4.2055 5.0436 5.0436 5.0436 5.0436 8.5592 8.5592 8.5592 8.5592 9.0130 9.0130 9.0130 9.0130 9.2779 9.2779 9.2779 9.2779 10.0513 10.0513 10.0513 10.0513 10.7616 10.7616 10.7616 10.7616 12.8828 12.8828 12.8828 12.8828 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 0.3866 0.3866 0.3866 0.3866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4761 ( 21402 PWs) bands (ev): -57.7375 -57.7375 -57.7375 -57.7375 -37.3507 -37.3507 -37.3507 -37.3507 -37.3452 -37.3452 -37.3452 -37.3452 -32.4988 -32.4988 -32.4988 -32.4988 -31.4283 -31.4283 -31.4283 -31.4283 -31.0405 -31.0405 -31.0405 -31.0405 -12.8445 -12.8445 -12.8445 -12.8445 -11.7291 -11.7291 -11.7291 -11.7291 -11.4506 -11.4506 -11.4506 -11.4506 -11.4286 -11.4286 -11.4286 -11.4286 -11.1115 -11.1115 -11.1115 -11.1115 -0.9057 -0.9057 -0.9057 -0.9057 0.5912 0.5912 0.5912 0.5912 0.7141 0.7141 0.7141 0.7141 1.2297 1.2297 1.2297 1.2297 2.1007 2.1007 2.1007 2.1007 2.1244 2.1244 2.1244 2.1244 2.3579 2.3579 2.3579 2.3579 2.6565 2.6565 2.6565 2.6565 3.0883 3.0883 3.0883 3.0883 3.2690 3.2690 3.2690 3.2690 3.9052 3.9052 3.9052 3.9052 3.9520 3.9520 3.9520 3.9520 4.2311 4.2311 4.2311 4.2311 4.3704 4.3704 4.3704 4.3704 5.1310 5.1310 5.1310 5.1310 8.5772 8.5772 8.5772 8.5772 9.0788 9.0788 9.0788 9.0788 9.3102 9.3102 9.3102 9.3102 10.5788 10.5788 10.5788 10.5788 10.9611 10.9611 10.9611 10.9611 13.4759 13.4759 13.4759 13.4759 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 0.1439 0.1439 0.1439 0.1439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.7142 ( 21408 PWs) bands (ev): -57.7375 -57.7375 -57.7375 -57.7375 -37.3507 -37.3507 -37.3507 -37.3507 -37.3452 -37.3452 -37.3452 -37.3452 -32.4996 -32.4996 -32.4996 -32.4996 -31.4285 -31.4285 -31.4285 -31.4285 -31.0404 -31.0404 -31.0404 -31.0404 -12.8075 -12.8075 -12.8075 -12.8075 -11.7272 -11.7272 -11.7272 -11.7272 -11.4714 -11.4714 -11.4714 -11.4714 -11.4263 -11.4263 -11.4263 -11.4263 -11.1042 -11.1042 -11.1042 -11.1042 -0.9573 -0.9573 -0.9573 -0.9573 0.5501 0.5501 0.5501 0.5501 0.6063 0.6063 0.6063 0.6063 1.1087 1.1087 1.1087 1.1087 2.0165 2.0165 2.0165 2.0165 2.1010 2.1010 2.1010 2.1010 2.3378 2.3378 2.3378 2.3378 2.5761 2.5761 2.5761 2.5761 3.2747 3.2747 3.2747 3.2747 3.3407 3.3407 3.3407 3.3407 3.8863 3.8863 3.8863 3.8863 3.9192 3.9192 3.9192 3.9192 4.2330 4.2330 4.2330 4.2330 4.4925 4.4925 4.4925 4.4925 5.1870 5.1870 5.1870 5.1870 8.5876 8.5876 8.5876 8.5876 9.1148 9.1148 9.1148 9.1148 9.3259 9.3259 9.3259 9.3259 10.6978 10.6978 10.6978 10.6978 11.1928 11.1928 11.1928 11.1928 13.9286 13.9286 13.9286 13.9286 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 0.0724 0.0724 0.0724 0.0724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21443 PWs) bands (ev): -57.7376 -57.7376 -57.7376 -57.7376 -37.3519 -37.3519 -37.3480 -37.3480 -37.3480 -37.3480 -37.3442 -37.3442 -32.4963 -32.4963 -32.4963 -32.4963 -31.4280 -31.4280 -31.4277 -31.4277 -31.0408 -31.0408 -31.0404 -31.0404 -13.0492 -13.0492 -12.8078 -12.8078 -11.9149 -11.9149 -11.6764 -11.6764 -11.4211 -11.4211 -11.4112 -11.4112 -11.4066 -11.4066 -11.3350 -11.3350 -11.1394 -11.1394 -11.1281 -11.1281 -0.9456 -0.9456 -0.4863 -0.4863 0.5199 0.5199 0.9106 0.9106 0.9704 0.9704 1.2674 1.2674 1.5812 1.5812 1.7634 1.7634 1.8636 1.8636 1.9999 1.9999 2.1895 2.1895 2.2639 2.2639 2.4878 2.4878 2.7284 2.7284 2.7447 2.7447 2.8450 2.8450 2.8751 2.8751 2.9311 2.9311 3.2311 3.2311 3.3314 3.3314 3.5314 3.5314 3.7033 3.7033 3.7894 3.7894 3.9718 3.9718 4.0558 4.0558 4.1052 4.1052 4.2324 4.2324 4.4193 4.4193 4.4794 4.4794 5.2790 5.2790 8.5056 8.5056 8.5509 8.5509 9.0232 9.0232 9.0522 9.0522 9.1369 9.1369 9.1946 9.1946 9.6187 9.6187 9.8516 9.8516 10.6720 10.6720 10.8854 10.8854 12.0702 12.0702 13.1549 13.1549 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 0.9700 0.9700 0.5370 0.5370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2381 ( 21414 PWs) bands (ev): -57.7376 -57.7376 -57.7375 -57.7375 -37.3519 -37.3519 -37.3480 -37.3480 -37.3480 -37.3480 -37.3441 -37.3441 -32.4972 -32.4972 -32.4971 -32.4971 -31.4282 -31.4282 -31.4278 -31.4278 -31.0408 -31.0408 -31.0403 -31.0403 -13.0182 -13.0182 -12.7758 -12.7758 -11.8989 -11.8989 -11.6542 -11.6542 -11.4462 -11.4462 -11.4262 -11.4262 -11.4018 -11.4018 -11.3602 -11.3602 -11.1360 -11.1360 -11.1188 -11.1188 -1.0079 -1.0079 -0.5305 -0.5305 0.4797 0.4797 0.7957 0.7957 0.9028 0.9028 1.1093 1.1093 1.4367 1.4367 1.6319 1.6319 1.8729 1.8729 1.9861 1.9861 2.1597 2.1597 2.3631 2.3631 2.3709 2.3709 2.5575 2.5575 2.6783 2.6783 2.8626 2.8626 2.9455 2.9455 2.9796 2.9796 3.1898 3.1898 3.4501 3.4501 3.4575 3.4575 3.7699 3.7699 3.8622 3.8622 4.0286 4.0286 4.0720 4.0720 4.1849 4.1849 4.3245 4.3245 4.5351 4.5351 4.5717 4.5717 5.2474 5.2474 8.5130 8.5130 8.5652 8.5652 9.0562 9.0562 9.0833 9.0833 9.1575 9.1575 9.2089 9.2089 10.0009 10.0009 10.1599 10.1599 10.6962 10.6962 10.8960 10.8960 12.3458 12.3458 13.3525 13.3525 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 0.9494 0.9494 0.2891 0.2891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4761 ( 21401 PWs) bands (ev): -57.7375 -57.7375 -57.7375 -57.7375 -37.3519 -37.3519 -37.3479 -37.3479 -37.3479 -37.3479 -37.3441 -37.3441 -32.4989 -32.4989 -32.4987 -32.4987 -31.4285 -31.4285 -31.4281 -31.4281 -31.0408 -31.0408 -31.0402 -31.0402 -12.9516 -12.9516 -12.7059 -12.7059 -11.8769 -11.8769 -11.6089 -11.6089 -11.4937 -11.4937 -11.4868 -11.4868 -11.4090 -11.4090 -11.3687 -11.3687 -11.1216 -11.1216 -11.1049 -11.1049 -1.1277 -1.1277 -0.6127 -0.6127 0.3905 0.3905 0.5800 0.5800 0.7905 0.7905 0.8687 0.8687 1.2421 1.2421 1.3837 1.3837 1.6351 1.6351 1.8232 1.8232 2.0296 2.0296 2.2037 2.2037 2.5062 2.5062 2.6302 2.6302 2.6596 2.6596 2.9422 2.9422 3.0125 3.0125 3.1131 3.1131 3.1828 3.1828 3.4150 3.4150 3.5118 3.5118 3.7770 3.7770 3.9975 3.9975 4.0163 4.0163 4.1538 4.1538 4.2846 4.2846 4.5514 4.5514 4.6519 4.6519 4.8342 4.8342 5.2045 5.2045 8.5312 8.5312 8.5970 8.5970 9.1314 9.1314 9.1423 9.1423 9.2051 9.2051 9.2324 9.2324 10.6949 10.6949 10.7392 10.7392 10.8112 10.8112 10.9196 10.9196 12.9974 12.9974 13.9068 13.9068 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 0.8319 0.8319 0.0378 0.0378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.7142 ( 21386 PWs) bands (ev): -57.7375 -57.7375 -57.7375 -57.7375 -37.3519 -37.3519 -37.3479 -37.3479 -37.3479 -37.3479 -37.3441 -37.3441 -32.4997 -32.4997 -32.4996 -32.4996 -31.4287 -31.4287 -31.4282 -31.4282 -31.0408 -31.0408 -31.0401 -31.0401 -12.9154 -12.9154 -12.6670 -12.6670 -11.8733 -11.8733 -11.5853 -11.5853 -11.5306 -11.5306 -11.5144 -11.5144 -11.4108 -11.4108 -11.3653 -11.3653 -11.1085 -11.1085 -11.1021 -11.1021 -1.1858 -1.1858 -0.6509 -0.6509 0.3323 0.3323 0.4765 0.4765 0.7388 0.7388 0.7807 0.7807 1.1734 1.1734 1.2721 1.2721 1.4485 1.4485 1.7408 1.7408 1.9855 1.9855 2.1488 2.1488 2.5476 2.5476 2.6558 2.6558 2.7743 2.7743 2.8349 2.8349 3.0514 3.0514 3.1710 3.1710 3.2338 3.2338 3.4927 3.4927 3.5448 3.5448 3.8784 3.8784 3.9145 3.9145 3.9271 3.9271 4.1876 4.1876 4.3991 4.3991 4.6132 4.6132 4.7088 4.7088 4.9633 4.9633 5.2016 5.2016 8.5413 8.5413 8.6139 8.6139 9.1650 9.1650 9.1787 9.1787 9.2338 9.2338 9.2407 9.2407 10.7584 10.7584 10.9325 10.9325 11.0726 11.0726 11.0918 11.0918 13.4240 13.4240 14.4704 14.4704 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 0.7019 0.7019 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21426 PWs) bands (ev): -57.7376 -57.7376 -57.7376 -57.7376 -37.3500 -37.3500 -37.3500 -37.3500 -37.3461 -37.3461 -37.3461 -37.3461 -32.4963 -32.4963 -32.4963 -32.4963 -31.4279 -31.4279 -31.4279 -31.4279 -31.0406 -31.0406 -31.0406 -31.0406 -12.8918 -12.8918 -12.8917 -12.8917 -11.8717 -11.8717 -11.8694 -11.8694 -11.4120 -11.4120 -11.4087 -11.4087 -11.3653 -11.3653 -11.3627 -11.3627 -11.1226 -11.1226 -11.1204 -11.1204 -0.7103 -0.7103 -0.7073 -0.7073 0.7463 0.7463 0.7509 0.7509 1.0890 1.0890 1.0930 1.0930 1.8336 1.8336 1.8380 1.8380 2.0137 2.0137 2.0187 2.0187 2.2997 2.2997 2.3049 2.3049 2.6376 2.6376 2.6376 2.6376 2.7216 2.7216 2.7264 2.7264 2.9555 2.9555 2.9590 2.9590 3.1363 3.1363 3.1386 3.1386 3.5004 3.5004 3.5060 3.5060 3.7604 3.7604 3.7624 3.7624 4.1168 4.1168 4.1233 4.1233 4.2241 4.2241 4.2285 4.2285 4.8726 4.8726 4.8734 4.8734 8.4538 8.4538 8.4563 8.4563 8.9396 8.9396 8.9433 8.9433 9.1495 9.1495 9.1597 9.1597 9.7651 9.7651 9.7666 9.7666 10.9832 10.9832 10.9872 10.9872 12.8073 12.8073 12.8078 12.8078 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 0.9993 0.9993 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2381 ( 21416 PWs) bands (ev): -57.7376 -57.7376 -57.7376 -57.7376 -37.3500 -37.3500 -37.3499 -37.3499 -37.3461 -37.3461 -37.3461 -37.3461 -32.4971 -32.4971 -32.4971 -32.4971 -31.4280 -31.4280 -31.4280 -31.4280 -31.0406 -31.0406 -31.0406 -31.0406 -12.8613 -12.8613 -12.8611 -12.8611 -11.8472 -11.8472 -11.8453 -11.8453 -11.4333 -11.4333 -11.4310 -11.4310 -11.3755 -11.3755 -11.3737 -11.3737 -11.1191 -11.1191 -11.1170 -11.1170 -0.7701 -0.7701 -0.7674 -0.7674 0.6869 0.6869 0.6905 0.6905 0.9966 0.9966 0.9986 0.9986 1.7127 1.7127 1.7161 1.7161 1.9993 1.9993 2.0042 2.0042 2.3077 2.3077 2.3103 2.3103 2.4859 2.4859 2.4863 2.4863 2.7956 2.7956 2.7970 2.7970 2.8401 2.8401 2.8433 2.8433 3.1075 3.1075 3.1092 3.1092 3.6427 3.6427 3.6482 3.6482 3.8019 3.8019 3.8036 3.8036 4.1480 4.1480 4.1534 4.1534 4.3740 4.3740 4.3811 4.3811 4.8953 4.8953 4.8965 4.8965 8.4716 8.4716 8.4738 8.4738 8.9775 8.9775 8.9802 8.9802 9.1663 9.1663 9.1748 9.1748 10.1225 10.1225 10.1231 10.1231 11.0023 11.0023 11.0061 11.0061 13.0274 13.0274 13.0276 13.0276 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 0.9975 0.9975 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4761 ( 21410 PWs) bands (ev): -57.7375 -57.7375 -57.7375 -57.7375 -37.3499 -37.3499 -37.3499 -37.3499 -37.3460 -37.3460 -37.3460 -37.3460 -32.4988 -32.4988 -32.4988 -32.4988 -31.4283 -31.4283 -31.4283 -31.4283 -31.0405 -31.0405 -31.0405 -31.0405 -12.7952 -12.7952 -12.7947 -12.7947 -11.8011 -11.8011 -11.7998 -11.7998 -11.4972 -11.4972 -11.4959 -11.4959 -11.3767 -11.3767 -11.3761 -11.3761 -11.1116 -11.1116 -11.1101 -11.1101 -0.8799 -0.8799 -0.8782 -0.8782 0.5239 0.5239 0.5256 0.5256 0.8783 0.8783 0.8784 0.8784 1.4737 1.4737 1.4751 1.4751 1.9416 1.9416 1.9419 1.9419 2.1214 2.1214 2.1258 2.1258 2.3743 2.3743 2.3751 2.3751 2.7240 2.7240 2.7242 2.7242 2.9191 2.9191 2.9216 2.9216 3.2247 3.2247 3.2317 3.2317 3.7565 3.7565 3.7602 3.7602 3.9694 3.9694 3.9771 3.9771 4.1297 4.1297 4.1333 4.1333 4.5385 4.5385 4.5482 4.5482 5.0052 5.0052 5.0071 5.0071 8.5114 8.5114 8.5128 8.5128 9.0579 9.0579 9.0592 9.0592 9.2009 9.2009 9.2082 9.2082 10.7868 10.7868 10.7874 10.7874 11.0589 11.0589 11.0618 11.0618 13.6082 13.6082 13.6090 13.6090 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 0.9548 0.9548 0.9504 0.9504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.7142 ( 21372 PWs) bands (ev): -57.7375 -57.7375 -57.7375 -57.7375 -37.3499 -37.3499 -37.3499 -37.3499 -37.3460 -37.3460 -37.3460 -37.3460 -32.4996 -32.4996 -32.4996 -32.4996 -31.4285 -31.4285 -31.4285 -31.4285 -31.0404 -31.0404 -31.0404 -31.0404 -12.7589 -12.7589 -12.7583 -12.7583 -11.7816 -11.7816 -11.7804 -11.7804 -11.5316 -11.5316 -11.5299 -11.5299 -11.3752 -11.3752 -11.3746 -11.3746 -11.1076 -11.1076 -11.1066 -11.1066 -0.9309 -0.9309 -0.9297 -0.9297 0.4253 0.4253 0.4266 0.4266 0.8408 0.8408 0.8409 0.8409 1.3587 1.3587 1.3588 1.3588 1.8951 1.8951 1.8994 1.8994 2.0384 2.0384 2.0463 2.0463 2.3190 2.3190 2.3199 2.3199 2.7113 2.7113 2.7119 2.7119 2.9138 2.9138 2.9190 2.9190 3.3594 3.3594 3.3690 3.3690 3.9399 3.9399 3.9417 3.9417 3.9644 3.9644 3.9700 3.9700 4.0401 4.0401 4.0493 4.0493 4.5812 4.5812 4.5914 4.5914 5.0879 5.0879 5.0899 5.0899 8.5323 8.5323 8.5331 8.5331 9.0994 9.0994 9.1000 9.1000 9.2209 9.2209 9.2279 9.2279 10.9841 10.9841 10.9874 10.9874 11.2080 11.2080 11.2080 11.2080 14.0578 14.0578 14.0590 14.0590 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 0.8197 0.8197 0.8107 0.8107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21376 PWs) bands (ev): -57.7376 -57.7376 -57.7376 -57.7376 -37.3480 -37.3480 -37.3480 -37.3480 -37.3480 -37.3480 -37.3480 -37.3480 -32.4963 -32.4963 -32.4963 -32.4963 -31.4279 -31.4279 -31.4279 -31.4279 -31.0406 -31.0406 -31.0406 -31.0406 -12.8317 -12.8317 -12.8317 -12.8317 -11.9703 -11.9703 -11.9703 -11.9703 -11.3925 -11.3925 -11.3925 -11.3925 -11.3642 -11.3642 -11.3642 -11.3642 -11.1125 -11.1125 -11.1125 -11.1125 -0.6798 -0.6798 -0.6798 -0.6798 0.8166 0.8166 0.8166 0.8166 1.0602 1.0602 1.0602 1.0602 2.0023 2.0023 2.0023 2.0023 2.1615 2.1615 2.1615 2.1615 2.3241 2.3241 2.3241 2.3241 2.5747 2.5747 2.5747 2.5747 2.6699 2.6699 2.6699 2.6699 2.9942 2.9942 2.9942 2.9942 3.1243 3.1243 3.1243 3.1243 3.2847 3.2847 3.2847 3.2847 3.6135 3.6135 3.6135 3.6135 4.0512 4.0512 4.0512 4.0512 4.4072 4.4072 4.4072 4.4072 4.7568 4.7568 4.7568 4.7568 8.3604 8.3604 8.3604 8.3604 8.8668 8.8668 8.8668 8.8668 9.1187 9.1187 9.1187 9.1187 9.7925 9.7925 9.7925 9.7925 11.2285 11.2285 11.2285 11.2285 13.0740 13.0740 13.0740 13.0740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2381 ( 21400 PWs) bands (ev): -57.7376 -57.7376 -57.7376 -57.7376 -37.3480 -37.3480 -37.3480 -37.3480 -37.3480 -37.3480 -37.3480 -37.3480 -32.4971 -32.4971 -32.4971 -32.4971 -31.4280 -31.4280 -31.4280 -31.4280 -31.0406 -31.0406 -31.0406 -31.0406 -12.8022 -12.8022 -12.8022 -12.8022 -11.9410 -11.9410 -11.9410 -11.9410 -11.4293 -11.4293 -11.4293 -11.4293 -11.3617 -11.3617 -11.3617 -11.3617 -11.1118 -11.1118 -11.1118 -11.1118 -0.7434 -0.7434 -0.7434 -0.7434 0.7205 0.7205 0.7205 0.7205 1.0443 1.0443 1.0443 1.0443 1.9380 1.9380 1.9380 1.9380 2.1084 2.1084 2.1084 2.1084 2.2152 2.2152 2.2152 2.2152 2.4921 2.4921 2.4921 2.4921 2.6850 2.6850 2.6850 2.6850 2.9089 2.9089 2.9089 2.9089 2.9970 2.9970 2.9970 2.9970 3.5113 3.5113 3.5113 3.5113 3.6429 3.6429 3.6429 3.6429 4.1318 4.1318 4.1318 4.1318 4.6068 4.6068 4.6068 4.6068 4.7183 4.7183 4.7183 4.7183 8.3887 8.3887 8.3887 8.3887 8.9122 8.9122 8.9122 8.9122 9.1285 9.1285 9.1285 9.1285 10.1664 10.1664 10.1664 10.1664 11.2334 11.2334 11.2334 11.2334 13.2744 13.2744 13.2744 13.2744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4761 ( 21412 PWs) bands (ev): -57.7375 -57.7375 -57.7375 -57.7375 -37.3480 -37.3480 -37.3480 -37.3480 -37.3480 -37.3480 -37.3480 -37.3480 -32.4988 -32.4988 -32.4988 -32.4988 -31.4283 -31.4283 -31.4283 -31.4283 -31.0405 -31.0405 -31.0405 -31.0405 -12.7379 -12.7379 -12.7379 -12.7379 -11.8811 -11.8811 -11.8811 -11.8811 -11.5082 -11.5082 -11.5082 -11.5082 -11.3564 -11.3564 -11.3564 -11.3564 -11.1106 -11.1106 -11.1106 -11.1106 -0.8568 -0.8568 -0.8568 -0.8568 0.5091 0.5091 0.5091 0.5091 1.0213 1.0213 1.0213 1.0213 1.8301 1.8301 1.8301 1.8301 1.9685 1.9685 1.9685 1.9685 1.9871 1.9871 1.9871 1.9871 2.3483 2.3483 2.3483 2.3483 2.4862 2.4862 2.4862 2.4862 2.8452 2.8452 2.8452 2.8452 3.3043 3.3043 3.3043 3.3043 3.7193 3.7193 3.7193 3.7193 3.7454 3.7454 3.7454 3.7454 4.1691 4.1691 4.1691 4.1691 4.6455 4.6455 4.6455 4.6455 4.9177 4.9177 4.9177 4.9177 8.4494 8.4494 8.4494 8.4494 9.0104 9.0104 9.0104 9.0104 9.1552 9.1552 9.1552 9.1552 10.8765 10.8765 10.8765 10.8765 11.2434 11.2434 11.2434 11.2434 13.8250 13.8250 13.8251 13.8251 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 0.9995 0.9995 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.7142 ( 21408 PWs) bands (ev): -57.7375 -57.7375 -57.7375 -57.7375 -37.3480 -37.3480 -37.3480 -37.3480 -37.3479 -37.3479 -37.3479 -37.3479 -32.4996 -32.4996 -32.4996 -32.4996 -31.4285 -31.4285 -31.4285 -31.4285 -31.0405 -31.0405 -31.0405 -31.0405 -12.7025 -12.7025 -12.7025 -12.7025 -11.8506 -11.8506 -11.8506 -11.8506 -11.5509 -11.5509 -11.5509 -11.5509 -11.3537 -11.3537 -11.3537 -11.3537 -11.1102 -11.1102 -11.1102 -11.1102 -0.9079 -0.9079 -0.9079 -0.9079 0.3964 0.3964 0.3964 0.3964 1.0124 1.0124 1.0124 1.0124 1.7800 1.7800 1.7800 1.7800 1.8632 1.8632 1.8632 1.8632 1.9212 1.9212 1.9212 1.9212 2.2290 2.2290 2.2290 2.2290 2.4771 2.4771 2.4771 2.4771 2.7981 2.7981 2.7981 2.7981 3.5017 3.5017 3.5017 3.5017 3.7927 3.7927 3.7927 3.7927 3.9516 3.9516 3.9516 3.9516 4.0045 4.0045 4.0045 4.0045 4.6157 4.6157 4.6157 4.6157 5.0484 5.0484 5.0484 5.0484 8.4795 8.4795 8.4795 8.4795 9.0599 9.0599 9.0599 9.0599 9.1756 9.1756 9.1756 9.1756 11.2146 11.2146 11.2146 11.2146 11.2486 11.2486 11.2486 11.2486 14.2648 14.2648 14.2648 14.2648 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 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.5529 ev ! total energy = -699.23462514 Ry Harris-Foulkes estimate = -699.23462514 Ry estimated scf accuracy < 4.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -329.95240443 Ry hartree contribution = 212.10688249 Ry xc contribution = -143.45472486 Ry ewald contribution = -437.93330968 Ry smearing contrib. (-TS) = -0.00106866 Ry convergence has been achieved in 18 iterations Writing output data file Li2VSiO5.save init_run : 10.25s CPU 10.55s WALL ( 1 calls) electrons : 438.23s CPU 446.09s WALL ( 1 calls) Called by init_run: wfcinit : 8.98s CPU 9.06s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 377.01s CPU 379.02s WALL ( 18 calls) sum_band : 55.77s CPU 58.56s WALL ( 18 calls) v_of_rho : 0.28s CPU 0.28s WALL ( 19 calls) v_h : 0.03s CPU 0.02s WALL ( 19 calls) v_xc : 0.26s CPU 0.26s WALL ( 19 calls) newd : 4.90s CPU 8.09s WALL ( 19 calls) mix_rho : 0.31s CPU 0.30s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.86s CPU 1.91s WALL ( 888 calls) cegterg : 358.18s CPU 360.05s WALL ( 432 calls) Called by sum_band: sum_band:bec : 2.93s CPU 2.93s WALL ( 432 calls) addusdens : 4.12s CPU 6.64s WALL ( 18 calls) Called by *egterg: h_psi : 237.38s CPU 238.67s WALL ( 1788 calls) s_psi : 19.87s CPU 19.96s WALL ( 1788 calls) g_psi : 0.73s CPU 0.76s WALL ( 1332 calls) cdiaghg : 44.24s CPU 44.73s WALL ( 1764 calls) cegterg:over : 20.51s CPU 20.48s WALL ( 1332 calls) cegterg:upda : 19.54s CPU 19.59s WALL ( 1332 calls) cegterg:last : 6.89s CPU 6.87s WALL ( 432 calls) cdiaghg:chol : 2.69s CPU 2.78s WALL ( 1764 calls) cdiaghg:inve : 1.95s CPU 2.05s WALL ( 1764 calls) cdiaghg:para : 3.62s CPU 3.74s WALL ( 3528 calls) Called by h_psi: h_psi:vloc : 191.89s CPU 193.07s WALL ( 1788 calls) h_psi:vnl : 43.54s CPU 43.55s WALL ( 1788 calls) add_vuspsi : 21.76s CPU 21.78s WALL ( 1788 calls) General routines calbec : 29.60s CPU 29.59s WALL ( 2220 calls) fft : 0.79s CPU 0.75s WALL ( 573 calls) ffts : 0.08s CPU 0.08s WALL ( 148 calls) fftw : 212.57s CPU 214.27s WALL ( 701228 calls) interpolate : 0.26s CPU 0.24s WALL ( 148 calls) Parallel routines fft_scatter : 65.01s CPU 65.49s WALL ( 701949 calls) PWSCF : 7m39.37s CPU 7m50.75s WALL This run was terminated on: 20:23:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=