Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:19: 4 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 134 134 37 4828 4828 701 Max 135 135 38 4831 4831 704 Sum 4857 4857 1353 173853 173853 25301 bravais-lattice index = 14 lattice parameter (alat) = 12.1659 a.u. unit-cell volume = 1230.7426 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 12.165867 celldm(2)= 1.000000 celldm(3)= 0.683499 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 0.683499 ) 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 1.463059 ) 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 4 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Ti 12.00 47.86700 Ti( 1.00) Si 4.00 28.08550 Si( 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 0.2438432), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4876864), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7315297), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2438432), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.4876864), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7315297), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2438432), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.4876864), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7315297), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2438432), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.4876864), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7315297), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2438432), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.4876864), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7315297), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2438432), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.4876864), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7315297), 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: 173853 G-vectors FFT dimensions: ( 80, 80, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.30 Mb ( 1214, 124) NL pseudopotentials 3.08 Mb ( 607, 332) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4831) G-vector shells 0.02 Mb ( 2286) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.19 Mb ( 1214, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.26 Mb ( 332, 2, 124) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 103.75658, renormalised to 104.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 12.4 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 55.2 secs total energy = -636.60797315 Ry Harris-Foulkes estimate = -640.51235865 Ry estimated scf accuracy < 5.16139111 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-03, avg # of iterations = 5.5 total cpu time spent up to now is 94.7 secs total energy = -630.72574842 Ry Harris-Foulkes estimate = -644.10516238 Ry estimated scf accuracy < 50.22865300 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-03, avg # of iterations = 4.3 total cpu time spent up to now is 123.3 secs total energy = -639.11383923 Ry Harris-Foulkes estimate = -639.86218973 Ry estimated scf accuracy < 2.21660808 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-03, avg # of iterations = 3.1 total cpu time spent up to now is 146.2 secs total energy = -639.20129658 Ry Harris-Foulkes estimate = -639.33980355 Ry estimated scf accuracy < 0.63350180 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-04, avg # of iterations = 6.0 total cpu time spent up to now is 176.0 secs total energy = -639.27266415 Ry Harris-Foulkes estimate = -639.31607014 Ry estimated scf accuracy < 0.20873052 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 2.8 total cpu time spent up to now is 196.8 secs total energy = -639.25835218 Ry Harris-Foulkes estimate = -639.28205868 Ry estimated scf accuracy < 0.07377930 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-05, avg # of iterations = 4.9 total cpu time spent up to now is 225.9 secs total energy = -639.27358784 Ry Harris-Foulkes estimate = -639.27838265 Ry estimated scf accuracy < 0.01426032 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 2.9 total cpu time spent up to now is 247.2 secs total energy = -639.27088906 Ry Harris-Foulkes estimate = -639.27438497 Ry estimated scf accuracy < 0.00546338 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-06, avg # of iterations = 4.1 total cpu time spent up to now is 281.3 secs total energy = -639.27390547 Ry Harris-Foulkes estimate = -639.27546694 Ry estimated scf accuracy < 0.00404432 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-06, avg # of iterations = 1.2 total cpu time spent up to now is 300.4 secs total energy = -639.27380985 Ry Harris-Foulkes estimate = -639.27407089 Ry estimated scf accuracy < 0.00119381 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 3.0 total cpu time spent up to now is 328.2 secs total energy = -639.27426974 Ry Harris-Foulkes estimate = -639.27428618 Ry estimated scf accuracy < 0.00004008 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-08, avg # of iterations = 3.0 total cpu time spent up to now is 350.7 secs total energy = -639.27427723 Ry Harris-Foulkes estimate = -639.27427982 Ry estimated scf accuracy < 0.00000423 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-09, avg # of iterations = 3.2 total cpu time spent up to now is 378.9 secs total energy = -639.27427877 Ry Harris-Foulkes estimate = -639.27427882 Ry estimated scf accuracy < 0.00000025 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 2.2 total cpu time spent up to now is 399.4 secs total energy = -639.27427872 Ry Harris-Foulkes estimate = -639.27427878 Ry estimated scf accuracy < 0.00000013 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 427.7 secs total energy = -639.27427876 Ry Harris-Foulkes estimate = -639.27427876 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 1.9 total cpu time spent up to now is 447.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21731 PWs) bands (ev): -50.3527 -50.3527 -50.3526 -50.3526 -37.4587 -37.4587 -37.4541 -37.4541 -37.4541 -37.4541 -37.4494 -37.4494 -27.2048 -27.2048 -27.2043 -27.2043 -26.6024 -26.6024 -26.6015 -26.6015 -26.4435 -26.4435 -26.4412 -26.4412 -13.2124 -13.2124 -12.8734 -12.8734 -11.7676 -11.7676 -11.4799 -11.4799 -11.4755 -11.4755 -11.4542 -11.4542 -11.4411 -11.4411 -11.3439 -11.3439 -10.5143 -10.5143 -10.5031 -10.5031 -1.0524 -1.0524 -0.3016 -0.3016 0.5085 0.5085 1.0713 1.0713 1.0723 1.0723 1.0747 1.0747 1.6080 1.6080 1.6139 1.6139 1.6193 1.6193 1.9323 1.9323 2.0891 2.0891 2.5263 2.5263 2.5276 2.5276 3.1320 3.1320 3.1342 3.1342 3.1427 3.1427 3.1571 3.1571 3.5804 3.5804 3.5905 3.5905 3.7456 3.7456 3.8793 3.8793 3.9671 3.9671 4.0696 4.0696 4.0859 4.0859 4.0987 4.0987 4.1154 4.1154 4.1252 4.1252 4.6431 4.6431 4.6655 4.6655 5.5206 5.5206 9.1344 9.1344 9.2831 9.2831 10.1497 10.1497 10.1735 10.1735 10.2153 10.2153 10.2398 10.2398 10.2824 10.2824 10.5532 10.5532 10.9517 10.9517 11.0461 11.0461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2438 ( 21671 PWs) bands (ev): -50.3526 -50.3526 -50.3525 -50.3525 -37.4587 -37.4587 -37.4540 -37.4540 -37.4540 -37.4540 -37.4494 -37.4494 -27.2067 -27.2067 -27.2060 -27.2060 -26.6041 -26.6041 -26.6031 -26.6031 -26.4434 -26.4434 -26.4410 -26.4410 -13.1829 -13.1829 -12.8401 -12.8401 -11.7805 -11.7805 -11.4869 -11.4869 -11.4821 -11.4821 -11.4424 -11.4424 -11.4298 -11.4298 -11.3853 -11.3853 -10.4848 -10.4848 -10.4560 -10.4560 -1.1079 -1.1079 -0.3125 -0.3125 0.4501 0.4501 0.9416 0.9416 0.9443 0.9443 0.9693 0.9693 1.3771 1.3771 1.3776 1.3776 1.6031 1.6031 2.0086 2.0086 2.2952 2.2952 2.5383 2.5383 2.5402 2.5402 2.7110 2.7110 3.1479 3.1479 3.3402 3.3402 3.3658 3.3658 3.4821 3.4821 3.6309 3.6309 3.6440 3.6440 3.9619 3.9619 3.9802 3.9802 4.0205 4.0205 4.0259 4.0259 4.0454 4.0454 4.2561 4.2561 4.2578 4.2578 4.7131 4.7131 4.7346 4.7346 5.4485 5.4485 9.1277 9.1277 9.2897 9.2897 10.1866 10.1866 10.2107 10.2107 10.2588 10.2588 10.2815 10.2815 10.5720 10.5720 10.6277 10.6277 11.0552 11.0552 11.2542 11.2542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4877 ( 21735 PWs) bands (ev): -50.3525 -50.3525 -50.3524 -50.3524 -37.4587 -37.4587 -37.4540 -37.4540 -37.4540 -37.4540 -37.4494 -37.4494 -27.2104 -27.2104 -27.2095 -27.2095 -26.6076 -26.6076 -26.6062 -26.6062 -26.4433 -26.4433 -26.4406 -26.4406 -13.1205 -13.1205 -12.7674 -12.7674 -11.8144 -11.8144 -11.4940 -11.4940 -11.4900 -11.4900 -11.4737 -11.4737 -11.4257 -11.4257 -11.4129 -11.4129 -10.4041 -10.4041 -10.3741 -10.3741 -1.2232 -1.2232 -0.3325 -0.3325 0.3609 0.3609 0.7246 0.7246 0.7278 0.7278 0.8271 0.8271 1.0270 1.0270 1.0283 1.0283 1.5822 1.5822 1.8645 1.8645 2.2786 2.2786 2.5240 2.5240 2.5297 2.5297 2.7157 2.7157 3.1746 3.1746 3.2177 3.2177 3.5658 3.5658 3.5926 3.5926 3.6242 3.6242 3.7746 3.7746 3.7937 3.7937 3.8758 3.8758 3.9300 3.9300 3.9499 3.9499 4.1510 4.1510 4.5745 4.5745 4.5760 4.5760 4.8323 4.8323 4.8506 4.8506 5.2849 5.2849 9.1167 9.1167 9.3010 9.3010 10.2772 10.2772 10.3015 10.3015 10.3380 10.3380 10.3619 10.3619 10.7443 10.7443 11.0898 11.0898 11.1303 11.1303 11.9212 11.9212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7315 ( 21698 PWs) bands (ev): -50.3525 -50.3525 -50.3524 -50.3524 -37.4587 -37.4587 -37.4540 -37.4540 -37.4540 -37.4540 -37.4494 -37.4494 -27.2123 -27.2123 -27.2113 -27.2113 -26.6092 -26.6092 -26.6078 -26.6078 -26.4432 -26.4432 -26.4404 -26.4404 -13.0872 -13.0872 -12.7270 -12.7270 -11.8356 -11.8356 -11.5232 -11.5232 -11.4962 -11.4962 -11.4915 -11.4915 -11.4187 -11.4187 -11.4057 -11.4057 -10.3520 -10.3520 -10.3403 -10.3403 -1.2832 -1.2832 -0.3416 -0.3416 0.3248 0.3248 0.6313 0.6313 0.6346 0.6346 0.7723 0.7723 0.8842 0.8842 0.8858 0.8858 1.5720 1.5720 1.6667 1.6667 2.1326 2.1326 2.5067 2.5067 2.5134 2.5134 3.0960 3.0960 3.1878 3.1878 3.2697 3.2697 3.2922 3.2922 3.6283 3.6283 3.6564 3.6564 3.7075 3.7075 3.8581 3.8581 3.8797 3.8797 3.8870 3.8870 3.9066 3.9066 4.2314 4.2314 4.7489 4.7489 4.7510 4.7510 4.8745 4.8745 4.8910 4.8910 5.1874 5.1874 9.1121 9.1121 9.3059 9.3059 10.3314 10.3314 10.3554 10.3554 10.3760 10.3760 10.4011 10.4011 10.7846 10.7846 11.1179 11.1179 11.4695 11.4695 12.1685 12.1685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21751 PWs) bands (ev): -50.3527 -50.3527 -50.3526 -50.3526 -37.4581 -37.4581 -37.4547 -37.4547 -37.4534 -37.4534 -37.4501 -37.4501 -27.2047 -27.2047 -27.2044 -27.2044 -26.6023 -26.6023 -26.6017 -26.6017 -26.4432 -26.4432 -26.4417 -26.4417 -13.1367 -13.1367 -12.8797 -12.8797 -11.8095 -11.8095 -11.5583 -11.5583 -11.4734 -11.4734 -11.4519 -11.4519 -11.4343 -11.4343 -11.3499 -11.3499 -10.5050 -10.5050 -10.4956 -10.4956 -0.9378 -0.9378 -0.4085 -0.4085 0.6175 0.6175 0.9554 0.9554 1.0764 1.0764 1.3305 1.3305 1.4519 1.4519 1.6407 1.6407 1.7612 1.7612 2.0291 2.0291 2.2337 2.2337 2.3263 2.3263 2.6003 2.6003 3.1189 3.1189 3.1794 3.1794 3.2197 3.2197 3.4172 3.4172 3.5595 3.5595 3.5842 3.5842 3.6099 3.6099 3.7710 3.7710 3.9297 3.9297 3.9972 3.9972 4.0081 4.0081 4.0277 4.0277 4.1135 4.1135 4.1230 4.1230 4.3189 4.3189 4.6877 4.6877 5.3464 5.3464 9.0991 9.0991 9.2011 9.2011 10.0086 10.0086 10.0558 10.0558 10.1803 10.1803 10.2235 10.2235 10.4591 10.4591 10.7975 10.7975 10.9734 10.9734 11.2218 11.2218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2438 ( 21744 PWs) bands (ev): -50.3526 -50.3526 -50.3525 -50.3525 -37.4580 -37.4580 -37.4547 -37.4547 -37.4534 -37.4534 -37.4501 -37.4501 -27.2066 -27.2066 -27.2061 -27.2061 -26.6040 -26.6040 -26.6033 -26.6033 -26.4432 -26.4432 -26.4414 -26.4414 -13.1073 -13.1073 -12.8477 -12.8477 -11.8097 -11.8097 -11.5480 -11.5480 -11.4775 -11.4775 -11.4504 -11.4504 -11.4427 -11.4427 -11.3893 -11.3893 -10.4743 -10.4743 -10.4541 -10.4541 -0.9957 -0.9957 -0.4395 -0.4395 0.5692 0.5692 0.8712 0.8712 0.9426 0.9426 1.2151 1.2151 1.2465 1.2465 1.4988 1.4988 1.7602 1.7602 2.0893 2.0893 2.3531 2.3531 2.3601 2.3601 2.5926 2.5926 2.7524 2.7524 3.2198 3.2198 3.3259 3.3259 3.4279 3.4279 3.4819 3.4819 3.5074 3.5074 3.6266 3.6266 3.6791 3.6791 3.9641 3.9641 4.0199 4.0199 4.0490 4.0490 4.0833 4.0833 4.1927 4.1927 4.2684 4.2684 4.4255 4.4255 4.7541 4.7541 5.3012 5.3012 9.0984 9.0984 9.2100 9.2100 10.0559 10.0559 10.1080 10.1080 10.2181 10.2181 10.2651 10.2651 10.7708 10.7708 10.8973 10.8973 11.2269 11.2269 11.3243 11.3243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4877 ( 21725 PWs) bands (ev): -50.3525 -50.3525 -50.3524 -50.3524 -37.4580 -37.4580 -37.4547 -37.4547 -37.4533 -37.4533 -37.4501 -37.4501 -27.2103 -27.2103 -27.2096 -27.2096 -26.6074 -26.6074 -26.6064 -26.6064 -26.4430 -26.4430 -26.4411 -26.4411 -13.0449 -13.0449 -12.7781 -12.7781 -11.8189 -11.8189 -11.5274 -11.5274 -11.4829 -11.4829 -11.4803 -11.4803 -11.4724 -11.4724 -11.4297 -11.4297 -10.3978 -10.3978 -10.3771 -10.3771 -1.1120 -1.1120 -0.4999 -0.4999 0.4935 0.4935 0.7195 0.7195 0.7285 0.7285 0.9350 0.9350 1.0369 1.0369 1.2233 1.2233 1.7454 1.7454 1.9486 1.9486 2.3687 2.3687 2.3715 2.3715 2.4451 2.4451 2.7710 2.7710 3.0553 3.0553 3.2795 3.2795 3.4070 3.4070 3.4648 3.4648 3.5098 3.5098 3.6176 3.6176 3.8065 3.8065 3.9221 3.9221 4.0302 4.0302 4.0652 4.0652 4.0927 4.0927 4.4999 4.4999 4.5095 4.5095 4.6141 4.6141 4.8913 4.8913 5.2214 5.2214 9.0996 9.0996 9.2283 9.2283 10.1672 10.1672 10.2110 10.2110 10.3045 10.3045 10.3460 10.3460 10.9855 10.9855 11.2200 11.2200 11.4625 11.4625 11.9695 11.9695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.7315 ( 21712 PWs) bands (ev): -50.3525 -50.3525 -50.3524 -50.3524 -37.4580 -37.4580 -37.4546 -37.4546 -37.4533 -37.4533 -37.4501 -37.4501 -27.2122 -27.2122 -27.2114 -27.2114 -26.6091 -26.6091 -26.6080 -26.6080 -26.4429 -26.4429 -26.4409 -26.4409 -13.0115 -13.0115 -12.7398 -12.7398 -11.8288 -11.8288 -11.5256 -11.5256 -11.5072 -11.5072 -11.4990 -11.4990 -11.4819 -11.4819 -11.4240 -11.4240 -10.3512 -10.3512 -10.3427 -10.3427 -1.1709 -1.1709 -0.5295 -0.5295 0.4608 0.4608 0.6236 0.6236 0.6605 0.6605 0.8055 0.8055 0.9662 0.9662 1.0970 1.0970 1.7367 1.7367 1.7709 1.7709 2.2461 2.2461 2.3659 2.3659 2.4318 2.4318 2.8809 2.8809 3.1121 3.1121 3.2214 3.2214 3.3595 3.3595 3.4309 3.4309 3.5185 3.5185 3.6720 3.6720 3.8589 3.8589 3.8762 3.8762 4.0309 4.0309 4.0499 4.0499 4.1461 4.1461 4.5672 4.5672 4.6650 4.6650 4.6897 4.6897 4.9774 4.9774 5.1916 5.1916 9.1013 9.1013 9.2377 9.2377 10.2354 10.2354 10.2582 10.2582 10.3536 10.3536 10.3859 10.3859 11.0337 11.0337 11.2720 11.2720 11.7490 11.7490 12.2405 12.2405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21740 PWs) bands (ev): -50.3526 -50.3526 -50.3526 -50.3526 -37.4564 -37.4564 -37.4564 -37.4564 -37.4518 -37.4518 -37.4518 -37.4518 -27.2046 -27.2046 -27.2046 -27.2046 -26.6020 -26.6020 -26.6020 -26.6020 -26.4425 -26.4425 -26.4425 -26.4425 -12.9743 -12.9743 -12.9743 -12.9743 -11.7520 -11.7520 -11.7520 -11.7520 -11.4627 -11.4627 -11.4627 -11.4627 -11.3797 -11.3797 -11.3797 -11.3797 -10.4927 -10.4927 -10.4927 -10.4927 -0.6733 -0.6733 -0.6733 -0.6733 0.8329 0.8329 0.8329 0.8329 1.1954 1.1954 1.1954 1.1954 1.5771 1.5771 1.5771 1.5771 2.0451 2.0451 2.0451 2.0451 2.3425 2.3425 2.3425 2.3425 2.8476 2.8476 2.8476 2.8476 3.1995 3.1995 3.1995 3.1995 3.3743 3.3743 3.3743 3.3743 3.6827 3.6827 3.6827 3.6827 3.8782 3.8782 3.8782 3.8782 3.9002 3.9002 3.9002 3.9002 3.9838 3.9838 3.9838 3.9838 4.0985 4.0985 4.0985 4.0985 4.9401 4.9401 4.9401 4.9401 9.0943 9.0943 9.0943 9.0943 9.9292 9.9292 9.9292 9.9292 10.2069 10.2069 10.2069 10.2069 10.7187 10.7187 10.7187 10.7187 11.2398 11.2398 11.2398 11.2398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2438 ( 21704 PWs) bands (ev): -50.3526 -50.3526 -50.3526 -50.3526 -37.4564 -37.4564 -37.4564 -37.4564 -37.4517 -37.4517 -37.4517 -37.4517 -27.2064 -27.2064 -27.2064 -27.2064 -26.6037 -26.6037 -26.6037 -26.6037 -26.4424 -26.4424 -26.4424 -26.4424 -12.9445 -12.9445 -12.9445 -12.9445 -11.7407 -11.7407 -11.7407 -11.7407 -11.4604 -11.4604 -11.4604 -11.4604 -11.4113 -11.4113 -11.4113 -11.4113 -10.4585 -10.4585 -10.4585 -10.4585 -0.7277 -0.7277 -0.7277 -0.7277 0.7908 0.7908 0.7908 0.7908 1.0378 1.0378 1.0378 1.0378 1.4919 1.4919 1.4919 1.4919 2.0636 2.0636 2.0636 2.0636 2.4084 2.4084 2.4084 2.4084 2.6937 2.6937 2.6937 2.6937 3.1203 3.1203 3.1203 3.1203 3.4063 3.4063 3.4063 3.4063 3.4697 3.4697 3.4697 3.4697 3.8838 3.8838 3.8838 3.8838 4.0204 4.0204 4.0204 4.0204 4.1315 4.1315 4.1315 4.1315 4.1952 4.1952 4.1952 4.1952 4.9691 4.9691 4.9691 4.9691 9.1023 9.1023 9.1023 9.1023 9.9831 9.9831 9.9831 9.9831 10.2467 10.2467 10.2467 10.2467 10.9984 10.9984 10.9984 10.9984 11.3985 11.3985 11.3985 11.3985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4877 ( 21746 PWs) bands (ev): -50.3525 -50.3525 -50.3525 -50.3525 -37.4563 -37.4563 -37.4563 -37.4563 -37.4517 -37.4517 -37.4517 -37.4517 -27.2100 -27.2100 -27.2100 -27.2100 -26.6070 -26.6070 -26.6070 -26.6070 -26.4421 -26.4421 -26.4421 -26.4421 -12.8805 -12.8805 -12.8805 -12.8805 -11.7224 -11.7224 -11.7224 -11.7224 -11.4766 -11.4766 -11.4766 -11.4766 -11.4555 -11.4555 -11.4555 -11.4555 -10.3861 -10.3861 -10.3861 -10.3861 -0.8322 -0.8322 -0.8322 -0.8322 0.7144 0.7144 0.7144 0.7144 0.7832 0.7832 0.7832 0.7832 1.3025 1.3025 1.3025 1.3025 2.0734 2.0734 2.0734 2.0734 2.3575 2.3575 2.3575 2.3575 2.5128 2.5128 2.5128 2.5128 2.9404 2.9404 2.9404 2.9404 3.2931 3.2931 3.2931 3.2931 3.6154 3.6154 3.6154 3.6154 3.8929 3.8929 3.8929 3.8929 4.1311 4.1311 4.1311 4.1311 4.1777 4.1777 4.1777 4.1777 4.4438 4.4438 4.4438 4.4438 5.0615 5.0615 5.0615 5.0615 9.1208 9.1208 9.1208 9.1208 10.1032 10.1032 10.1032 10.1032 10.3289 10.3289 10.3289 10.3289 11.2354 11.2354 11.2354 11.2354 11.9284 11.9284 11.9284 11.9284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.7315 ( 21728 PWs) bands (ev): -50.3524 -50.3524 -50.3524 -50.3524 -37.4563 -37.4563 -37.4563 -37.4563 -37.4517 -37.4517 -37.4517 -37.4517 -27.2118 -27.2118 -27.2118 -27.2118 -26.6086 -26.6086 -26.6086 -26.6086 -26.4419 -26.4419 -26.4419 -26.4419 -12.8459 -12.8459 -12.8459 -12.8459 -11.7169 -11.7169 -11.7169 -11.7169 -11.5088 -11.5088 -11.5088 -11.5088 -11.4533 -11.4533 -11.4533 -11.4533 -10.3478 -10.3478 -10.3478 -10.3478 -0.8829 -0.8829 -0.8829 -0.8829 0.6736 0.6736 0.6736 0.6736 0.6759 0.6759 0.6759 0.6759 1.2027 1.2027 1.2027 1.2027 2.0719 2.0719 2.0719 2.0719 2.2436 2.2436 2.2436 2.2436 2.5029 2.5029 2.5029 2.5029 2.7982 2.7982 2.7982 2.7982 3.3908 3.3908 3.3908 3.3908 3.6802 3.6802 3.6802 3.6802 3.8875 3.8875 3.8875 3.8875 4.1369 4.1369 4.1369 4.1369 4.1903 4.1903 4.1903 4.1903 4.5474 4.5474 4.5474 4.5474 5.1238 5.1238 5.1238 5.1238 9.1313 9.1313 9.1313 9.1313 10.1710 10.1710 10.1710 10.1710 10.3717 10.3717 10.3717 10.3717 11.2897 11.2897 11.2897 11.2897 12.2098 12.2098 12.2098 12.2098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21726 PWs) bands (ev): -50.3527 -50.3527 -50.3526 -50.3526 -37.4574 -37.4574 -37.4541 -37.4541 -37.4540 -37.4540 -37.4508 -37.4508 -27.2047 -27.2047 -27.2044 -27.2044 -26.6023 -26.6023 -26.6018 -26.6018 -26.4431 -26.4431 -26.4420 -26.4420 -13.0645 -13.0645 -12.8659 -12.8659 -11.8632 -11.8632 -11.6645 -11.6645 -11.4745 -11.4745 -11.4595 -11.4595 -11.4001 -11.4001 -11.3451 -11.3451 -10.4965 -10.4965 -10.4890 -10.4890 -0.8441 -0.8441 -0.4653 -0.4653 0.6997 0.6997 0.9577 0.9577 1.0499 1.0499 1.3257 1.3257 1.5635 1.5635 1.7784 1.7784 1.8455 1.8455 2.0962 2.0962 2.2872 2.2872 2.3204 2.3204 2.5871 2.5871 3.0628 3.0628 3.1530 3.1530 3.3186 3.3186 3.4539 3.4539 3.4957 3.4957 3.5215 3.5215 3.5312 3.5312 3.7431 3.7431 3.8032 3.8032 3.8881 3.8881 3.9119 3.9119 4.0356 4.0356 4.1353 4.1353 4.1825 4.1825 4.4210 4.4210 4.4356 4.4356 5.1909 5.1909 9.0335 9.0335 9.1019 9.1019 9.9700 9.9700 9.9815 9.9815 10.0857 10.0857 10.1398 10.1398 10.6027 10.6027 10.9094 10.9094 11.1454 11.1454 11.4544 11.4544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2438 ( 21746 PWs) bands (ev): -50.3526 -50.3526 -50.3525 -50.3525 -37.4574 -37.4574 -37.4540 -37.4540 -37.4540 -37.4540 -37.4508 -37.4508 -27.2065 -27.2065 -27.2062 -27.2062 -26.6040 -26.6040 -26.6034 -26.6034 -26.4430 -26.4430 -26.4418 -26.4418 -13.0353 -13.0353 -12.8348 -12.8348 -11.8556 -11.8556 -11.6509 -11.6509 -11.4766 -11.4766 -11.4533 -11.4533 -11.4243 -11.4243 -11.3826 -11.3826 -10.4657 -10.4657 -10.4515 -10.4515 -0.9046 -0.9046 -0.5076 -0.5076 0.6505 0.6505 0.8561 0.8561 0.9743 0.9743 1.1825 1.1825 1.4308 1.4308 1.6632 1.6632 1.8453 1.8453 2.1366 2.1366 2.2738 2.2738 2.4068 2.4068 2.6111 2.6111 2.7334 2.7334 3.2117 3.2117 3.2600 3.2600 3.3540 3.3540 3.4227 3.4227 3.4932 3.4932 3.5518 3.5518 3.7026 3.7026 3.7478 3.7478 3.9142 3.9142 4.0494 4.0494 4.1420 4.1420 4.2019 4.2019 4.3263 4.3263 4.5036 4.5036 4.5442 4.5442 5.1609 5.1609 9.0430 9.0430 9.1183 9.1183 10.0244 10.0244 10.0381 10.0381 10.1282 10.1282 10.1780 10.1780 10.9783 10.9783 11.1907 11.1907 11.2805 11.2805 11.4624 11.4624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4877 ( 21721 PWs) bands (ev): -50.3525 -50.3525 -50.3524 -50.3524 -37.4573 -37.4573 -37.4540 -37.4540 -37.4540 -37.4540 -37.4508 -37.4508 -27.2102 -27.2102 -27.2098 -27.2098 -26.6073 -26.6073 -26.6066 -26.6066 -26.4428 -26.4428 -26.4414 -26.4414 -12.9730 -12.9730 -12.7673 -12.7673 -11.8474 -11.8474 -11.6232 -11.6232 -11.4801 -11.4801 -11.4740 -11.4740 -11.4706 -11.4706 -11.4339 -11.4339 -10.3935 -10.3935 -10.3791 -10.3791 -1.0223 -1.0223 -0.5877 -0.5877 0.5521 0.5521 0.6608 0.6608 0.8539 0.8539 0.9553 0.9553 1.2357 1.2357 1.4207 1.4207 1.8275 1.8275 1.9695 1.9695 2.2191 2.2191 2.4305 2.4305 2.4964 2.4964 2.7228 2.7228 2.9920 2.9920 3.1656 3.1656 3.2758 3.2758 3.3184 3.3184 3.4800 3.4800 3.6426 3.6426 3.6736 3.6736 3.8348 3.8348 3.9828 3.9828 4.1903 4.1903 4.2064 4.2064 4.3639 4.3639 4.5418 4.5418 4.6332 4.6332 4.7861 4.7861 5.1306 5.1306 9.0637 9.0637 9.1525 9.1525 10.1510 10.1510 10.1594 10.1594 10.2224 10.2224 10.2516 10.2516 11.2752 11.2752 11.4773 11.4773 11.6162 11.6162 11.9916 11.9916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.7315 ( 21714 PWs) bands (ev): -50.3524 -50.3524 -50.3524 -50.3524 -37.4573 -37.4573 -37.4540 -37.4540 -37.4540 -37.4540 -37.4507 -37.4507 -27.2121 -27.2121 -27.2116 -27.2116 -26.6090 -26.6090 -26.6082 -26.6082 -26.4426 -26.4426 -26.4412 -26.4412 -12.9396 -12.9396 -12.7301 -12.7301 -11.8477 -11.8477 -11.6085 -11.6085 -11.5157 -11.5157 -11.4992 -11.4992 -11.4765 -11.4765 -11.4319 -11.4319 -10.3513 -10.3513 -10.3450 -10.3450 -1.0802 -1.0802 -0.6254 -0.6254 0.4935 0.4935 0.5649 0.5649 0.8004 0.8004 0.8689 0.8689 1.1605 1.1605 1.3094 1.3094 1.7935 1.7935 1.8101 1.8101 2.1942 2.1942 2.3212 2.3212 2.5102 2.5102 2.7606 2.7606 2.9861 2.9861 3.1410 3.1410 3.1850 3.1850 3.2688 3.2688 3.4936 3.4936 3.6368 3.6368 3.7644 3.7644 3.9545 3.9545 4.0426 4.0426 4.1550 4.1550 4.1699 4.1699 4.4789 4.4789 4.5916 4.5916 4.6932 4.6932 4.9144 4.9144 5.1413 5.1413 9.0745 9.0745 9.1698 9.1698 10.2117 10.2117 10.2416 10.2416 10.2751 10.2751 10.2806 10.2806 11.3164 11.3164 11.4833 11.4833 11.9361 11.9361 12.2819 12.2819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21756 PWs) bands (ev): -50.3526 -50.3526 -50.3526 -50.3526 -37.4557 -37.4557 -37.4557 -37.4557 -37.4524 -37.4524 -37.4524 -37.4524 -27.2046 -27.2046 -27.2046 -27.2046 -26.6021 -26.6021 -26.6021 -26.6021 -26.4426 -26.4426 -26.4426 -26.4426 -12.9208 -12.9208 -12.9203 -12.9203 -11.8413 -11.8413 -11.8404 -11.8404 -11.4686 -11.4686 -11.4683 -11.4683 -11.3606 -11.3606 -11.3593 -11.3593 -10.4862 -10.4862 -10.4853 -10.4853 -0.6434 -0.6434 -0.6400 -0.6400 0.8624 0.8624 0.8661 0.8661 1.1623 1.1623 1.1645 1.1645 1.8144 1.8144 1.8185 1.8185 2.0649 2.0649 2.0707 2.0707 2.3553 2.3553 2.3594 2.3594 2.8452 2.8452 2.8487 2.8487 3.1164 3.1164 3.1190 3.1190 3.3661 3.3661 3.3670 3.3670 3.5555 3.5555 3.5636 3.5636 3.6822 3.6822 3.6880 3.6880 3.8232 3.8232 3.8288 3.8288 4.0776 4.0776 4.0915 4.0915 4.2223 4.2223 4.2295 4.2295 4.8085 4.8085 4.8097 4.8097 8.9878 8.9878 8.9886 8.9886 9.8851 9.8851 9.8863 9.8863 10.1008 10.1008 10.1087 10.1087 10.8017 10.8017 10.8022 10.8022 11.5078 11.5078 11.5118 11.5118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2438 ( 21732 PWs) bands (ev): -50.3526 -50.3526 -50.3526 -50.3526 -37.4557 -37.4557 -37.4557 -37.4557 -37.4524 -37.4524 -37.4524 -37.4524 -27.2064 -27.2064 -27.2064 -27.2064 -26.6038 -26.6038 -26.6037 -26.6037 -26.4424 -26.4424 -26.4424 -26.4424 -12.8915 -12.8915 -12.8908 -12.8908 -11.8259 -11.8259 -11.8254 -11.8254 -11.4664 -11.4664 -11.4658 -11.4658 -11.3944 -11.3944 -11.3930 -11.3930 -10.4539 -10.4539 -10.4531 -10.4531 -0.7018 -0.7018 -0.6988 -0.6988 0.7979 0.7979 0.8007 0.8007 1.0815 1.0815 1.0821 1.0821 1.7171 1.7171 1.7203 1.7203 2.0533 2.0533 2.0589 2.0589 2.4052 2.4052 2.4082 2.4082 2.6996 2.6996 2.7024 2.7024 3.0392 3.0392 3.0393 3.0393 3.3121 3.3121 3.3173 3.3173 3.4343 3.4343 3.4388 3.4388 3.7181 3.7181 3.7202 3.7202 3.9048 3.9048 3.9127 3.9127 4.1842 4.1842 4.1904 4.1904 4.3679 4.3679 4.3770 4.3770 4.8323 4.8323 4.8337 4.8337 9.0094 9.0094 9.0102 9.0102 9.9461 9.9461 9.9466 9.9466 10.1397 10.1397 10.1463 10.1463 11.1900 11.1900 11.1900 11.1900 11.5551 11.5551 11.5586 11.5586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4877 ( 21708 PWs) bands (ev): -50.3525 -50.3525 -50.3525 -50.3525 -37.4557 -37.4557 -37.4557 -37.4557 -37.4524 -37.4524 -37.4524 -37.4524 -27.2100 -27.2100 -27.2100 -27.2100 -26.6070 -26.6070 -26.6070 -26.6070 -26.4421 -26.4421 -26.4421 -26.4421 -12.8283 -12.8283 -12.8274 -12.8274 -11.7978 -11.7978 -11.7977 -11.7977 -11.4737 -11.4737 -11.4714 -11.4714 -11.4553 -11.4553 -11.4521 -11.4521 -10.3856 -10.3856 -10.3851 -10.3851 -0.8105 -0.8105 -0.8084 -0.8084 0.6396 0.6396 0.6411 0.6411 0.9695 0.9695 0.9706 0.9706 1.5268 1.5268 1.5293 1.5293 2.0092 2.0092 2.0116 2.0116 2.3052 2.3052 2.3066 2.3066 2.5725 2.5725 2.5726 2.5726 2.9062 2.9062 2.9088 2.9088 3.0807 3.0807 3.0854 3.0854 3.5352 3.5352 3.5396 3.5396 3.8232 3.8232 3.8238 3.8238 4.0361 4.0361 4.0468 4.0468 4.2861 4.2861 4.2884 4.2884 4.5217 4.5217 4.5318 4.5318 4.9527 4.9527 4.9545 4.9545 9.0540 9.0540 9.0544 9.0544 10.0838 10.0838 10.0839 10.0839 10.2214 10.2214 10.2273 10.2273 11.5438 11.5438 11.5473 11.5473 11.9654 11.9654 11.9665 11.9665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.7315 ( 21692 PWs) bands (ev): -50.3524 -50.3524 -50.3524 -50.3524 -37.4556 -37.4556 -37.4556 -37.4556 -37.4523 -37.4523 -37.4523 -37.4523 -27.2119 -27.2119 -27.2118 -27.2118 -26.6086 -26.6086 -26.6086 -26.6086 -26.4420 -26.4420 -26.4420 -26.4420 -12.7940 -12.7940 -12.7929 -12.7929 -11.7855 -11.7855 -11.7854 -11.7854 -11.5061 -11.5061 -11.5061 -11.5061 -11.4559 -11.4559 -11.4546 -11.4546 -10.3495 -10.3495 -10.3492 -10.3492 -0.8615 -0.8615 -0.8599 -0.8599 0.5483 0.5483 0.5496 0.5496 0.9305 0.9305 0.9315 0.9315 1.4324 1.4324 1.4341 1.4341 1.9769 1.9769 1.9781 1.9781 2.1992 2.1992 2.2034 2.2034 2.5483 2.5483 2.5486 2.5486 2.8164 2.8164 2.8196 2.8196 3.0482 3.0482 3.0537 3.0537 3.5763 3.5763 3.5808 3.5808 3.9649 3.9649 3.9663 3.9663 4.0970 4.0970 4.1094 4.1094 4.2387 4.2387 4.2399 4.2399 4.5661 4.5661 4.5760 4.5760 5.0417 5.0417 5.0435 5.0435 9.0760 9.0760 9.0763 9.0763 10.1608 10.1608 10.1608 10.1608 10.2652 10.2652 10.2712 10.2712 11.5763 11.5763 11.5802 11.5802 12.2649 12.2649 12.2665 12.2665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21768 PWs) bands (ev): -50.3526 -50.3526 -50.3526 -50.3526 -37.4541 -37.4541 -37.4541 -37.4541 -37.4541 -37.4541 -37.4541 -37.4541 -27.2046 -27.2046 -27.2046 -27.2046 -26.6021 -26.6021 -26.6021 -26.6021 -26.4427 -26.4427 -26.4427 -26.4427 -12.8584 -12.8584 -12.8584 -12.8584 -11.9339 -11.9339 -11.9339 -11.9339 -11.4712 -11.4712 -11.4712 -11.4712 -11.3466 -11.3466 -11.3466 -11.3466 -10.4793 -10.4793 -10.4793 -10.4793 -0.6143 -0.6143 -0.6143 -0.6143 0.8777 0.8777 0.8777 0.8777 1.1969 1.1969 1.1969 1.1969 2.0661 2.0661 2.0661 2.0661 2.0994 2.0994 2.0994 2.0994 2.3949 2.3949 2.3949 2.3949 2.9262 2.9262 2.9262 2.9262 3.0708 3.0708 3.0708 3.0708 3.0791 3.0791 3.0791 3.0791 3.3776 3.3776 3.3776 3.3776 3.6807 3.6807 3.6807 3.6807 3.8428 3.8428 3.8428 3.8428 3.9913 3.9913 3.9913 3.9913 4.3824 4.3824 4.3824 4.3824 4.7107 4.7107 4.7107 4.7107 8.8836 8.8836 8.8836 8.8836 9.8124 9.8124 9.8124 9.8124 10.0790 10.0790 10.0790 10.0790 10.8446 10.8446 10.8446 10.8446 11.7805 11.7805 11.7805 11.7805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2438 ( 21796 PWs) bands (ev): -50.3526 -50.3526 -50.3526 -50.3526 -37.4541 -37.4541 -37.4541 -37.4541 -37.4541 -37.4541 -37.4541 -37.4541 -27.2064 -27.2064 -27.2064 -27.2064 -26.6038 -26.6038 -26.6038 -26.6038 -26.4425 -26.4425 -26.4425 -26.4425 -12.8296 -12.8296 -12.8296 -12.8296 -11.9153 -11.9153 -11.9153 -11.9153 -11.4682 -11.4682 -11.4682 -11.4682 -11.3827 -11.3827 -11.3827 -11.3827 -10.4489 -10.4489 -10.4489 -10.4489 -0.6772 -0.6772 -0.6772 -0.6772 0.7984 0.7984 0.7984 0.7984 1.1723 1.1723 1.1723 1.1723 2.0166 2.0166 2.0166 2.0166 2.0439 2.0439 2.0439 2.0439 2.3777 2.3777 2.3777 2.3777 2.7298 2.7298 2.7298 2.7298 2.9380 2.9380 2.9380 2.9380 3.1701 3.1701 3.1701 3.1701 3.3019 3.3019 3.3019 3.3019 3.6335 3.6335 3.6335 3.6335 3.8617 3.8617 3.8617 3.8617 4.1874 4.1874 4.1874 4.1874 4.5791 4.5791 4.5791 4.5791 4.6696 4.6696 4.6696 4.6696 8.9192 8.9192 8.9192 8.9192 9.8816 9.8816 9.8816 9.8816 10.1094 10.1094 10.1094 10.1094 11.2720 11.2720 11.2720 11.2720 11.7888 11.7888 11.7888 11.7888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4877 ( 21668 PWs) bands (ev): -50.3525 -50.3525 -50.3525 -50.3525 -37.4540 -37.4540 -37.4540 -37.4540 -37.4540 -37.4540 -37.4540 -37.4540 -27.2100 -27.2100 -27.2100 -27.2100 -26.6071 -26.6071 -26.6071 -26.6071 -26.4422 -26.4422 -26.4422 -26.4422 -12.7672 -12.7672 -12.7672 -12.7672 -11.8793 -11.8793 -11.8793 -11.8793 -11.4635 -11.4635 -11.4635 -11.4635 -11.4583 -11.4583 -11.4583 -11.4583 -10.3847 -10.3847 -10.3847 -10.3847 -0.7911 -0.7911 -0.7911 -0.7911 0.6229 0.6229 0.6229 0.6229 1.1368 1.1368 1.1368 1.1368 1.9012 1.9012 1.9012 1.9012 1.9435 1.9435 1.9435 1.9435 2.1701 2.1701 2.1701 2.1701 2.6833 2.6833 2.6833 2.6833 2.7757 2.7757 2.7757 2.7757 2.7847 2.7847 2.7847 2.7847 3.5456 3.5456 3.5456 3.5456 3.7610 3.7610 3.7610 3.7610 3.9365 3.9365 3.9365 3.9365 4.3481 4.3481 4.3481 4.3481 4.5940 4.5940 4.5940 4.5940 4.8840 4.8840 4.8840 4.8840 8.9893 8.9893 8.9893 8.9893 10.0392 10.0392 10.0392 10.0392 10.1809 10.1809 10.1809 10.1809 11.8050 11.8050 11.8050 11.8050 12.0252 12.0252 12.0252 12.0252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.7315 ( 21720 PWs) bands (ev): -50.3524 -50.3524 -50.3524 -50.3524 -37.4540 -37.4540 -37.4540 -37.4540 -37.4540 -37.4540 -37.4540 -37.4540 -27.2119 -27.2119 -27.2119 -27.2119 -26.6087 -26.6087 -26.6087 -26.6087 -26.4421 -26.4421 -26.4421 -26.4421 -12.7332 -12.7332 -12.7332 -12.7332 -11.8620 -11.8620 -11.8620 -11.8620 -11.5010 -11.5010 -11.5010 -11.5010 -11.4592 -11.4592 -11.4592 -11.4592 -10.3509 -10.3509 -10.3509 -10.3509 -0.8429 -0.8429 -0.8429 -0.8429 0.5269 0.5269 0.5269 0.5269 1.1233 1.1233 1.1233 1.1233 1.8378 1.8378 1.8378 1.8378 1.8928 1.8928 1.8928 1.8928 2.0562 2.0562 2.0562 2.0562 2.6233 2.6233 2.6233 2.6233 2.6819 2.6819 2.6819 2.6819 2.7245 2.7245 2.7245 2.7245 3.5894 3.5894 3.5894 3.5894 3.9737 3.9737 3.9737 3.9737 3.9948 3.9948 3.9948 3.9948 4.2895 4.2895 4.2895 4.2895 4.5793 4.5793 4.5793 4.5793 5.0113 5.0113 5.0113 5.0113 9.0222 9.0222 9.0222 9.0222 10.1280 10.1280 10.1280 10.1280 10.2218 10.2218 10.2218 10.2218 11.8129 11.8129 11.8129 11.8129 12.3466 12.3466 12.3466 12.3466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.4517 ev ! total energy = -639.27427875 Ry Harris-Foulkes estimate = -639.27427876 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -274.74542548 Ry hartree contribution = 183.23073249 Ry xc contribution = -131.66906654 Ry ewald contribution = -416.09051923 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Li2TiSiO5.save init_run : 20.16s CPU 10.62s WALL ( 1 calls) electrons : 659.34s CPU 435.22s WALL ( 1 calls) Called by init_run: wfcinit : 18.50s CPU 9.60s WALL ( 1 calls) potinit : 0.41s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 529.58s CPU 367.47s WALL ( 16 calls) sum_band : 123.08s CPU 63.82s WALL ( 16 calls) v_of_rho : 0.33s CPU 0.17s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.31s CPU 0.16s WALL ( 17 calls) newd : 6.08s CPU 3.63s WALL ( 17 calls) mix_rho : 0.40s CPU 0.22s WALL ( 16 calls) Called by c_bands: init_us_2 : 3.45s CPU 1.82s WALL ( 792 calls) cegterg : 497.46s CPU 350.40s WALL ( 384 calls) Called by sum_band: sum_band:bec : 5.35s CPU 2.74s WALL ( 384 calls) addusdens : 3.06s CPU 2.09s WALL ( 16 calls) Called by *egterg: h_psi : 364.59s CPU 225.18s WALL ( 1761 calls) s_psi : 23.77s CPU 19.11s WALL ( 1761 calls) g_psi : 0.64s CPU 0.72s WALL ( 1353 calls) cdiaghg : 46.08s CPU 45.79s WALL ( 1737 calls) cegterg:over : 20.71s CPU 20.59s WALL ( 1353 calls) cegterg:upda : 22.11s CPU 20.73s WALL ( 1353 calls) cegterg:last : 8.97s CPU 8.98s WALL ( 430 calls) cdiaghg:chol : 2.64s CPU 2.81s WALL ( 1737 calls) cdiaghg:inve : 2.03s CPU 2.07s WALL ( 1737 calls) cdiaghg:para : 3.75s CPU 3.78s WALL ( 3474 calls) Called by h_psi: h_psi:vloc : 300.39s CPU 176.63s WALL ( 1761 calls) h_psi:vnl : 61.63s CPU 46.60s WALL ( 1761 calls) add_vuspsi : 29.83s CPU 22.85s WALL ( 1761 calls) General routines calbec : 52.18s CPU 34.09s WALL ( 2145 calls) fft : 0.76s CPU 0.42s WALL ( 319 calls) fftw : 368.78s CPU 208.59s WALL ( 637844 calls) Parallel routines fft_scatter : 118.88s CPU 77.49s WALL ( 638163 calls) PWSCF : 11m30.17s CPU 7m40.07s WALL This run was terminated on: 18:26:44 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=