Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:15: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 135 67 18 9207 3249 450 Max 136 68 19 9213 3270 458 Sum 9721 4879 1303 663007 234823 32827 bravais-lattice index = 14 lattice parameter (alat) = 14.8551 a.u. unit-cell volume = 2429.0676 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.855136 celldm(2)= 1.000000 celldm(3)= 0.855616 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.855616 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.168748 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Br 7.00 79.90400 Br( 1.00) Cs 9.00 132.90550 Cs( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4278082 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4278082 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4278082 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4278082 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4278082 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4278082 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4278082 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4278082 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4278082 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4278082 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4278082 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4278082 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2921870), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5843741), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2921870), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5843741), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2921870), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5843741), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2921870), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5843741), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 663007 G-vectors FFT dimensions: ( 120, 120, 108) Smooth grid: 234823 G-vectors FFT dimensions: ( 90, 90, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.29 Mb ( 844, 100) NL pseudopotentials 1.78 Mb ( 422, 276) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.07 Mb ( 9207) G-vector shells 0.03 Mb ( 4322) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.15 Mb ( 844, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.84 Mb ( 276, 2, 100) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 83.91575, renormalised to 84.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 156.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 7.6 total cpu time spent up to now is 36.8 secs total energy = -459.43976548 Ry Harris-Foulkes estimate = -459.59723084 Ry estimated scf accuracy < 0.25590558 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 3.3 total cpu time spent up to now is 51.8 secs total energy = -459.50009304 Ry Harris-Foulkes estimate = -459.51589197 Ry estimated scf accuracy < 0.02830901 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-05, avg # of iterations = 4.5 total cpu time spent up to now is 66.8 secs total energy = -459.50657288 Ry Harris-Foulkes estimate = -459.50752513 Ry estimated scf accuracy < 0.00240293 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.86E-06, avg # of iterations = 7.9 total cpu time spent up to now is 85.1 secs total energy = -459.50727071 Ry Harris-Foulkes estimate = -459.50790504 Ry estimated scf accuracy < 0.00145120 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 3.8 total cpu time spent up to now is 99.0 secs total energy = -459.50761651 Ry Harris-Foulkes estimate = -459.50761128 Ry estimated scf accuracy < 0.00003502 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-08, avg # of iterations = 3.8 total cpu time spent up to now is 113.6 secs total energy = -459.50762848 Ry Harris-Foulkes estimate = -459.50762852 Ry estimated scf accuracy < 0.00000074 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-10, avg # of iterations = 4.1 total cpu time spent up to now is 133.5 secs total energy = -459.50762935 Ry Harris-Foulkes estimate = -459.50762933 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-11, avg # of iterations = 3.0 total cpu time spent up to now is 147.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29341 PWs) bands (ev): -15.7739 -15.7739 -15.7652 -15.7652 -10.5861 -10.5861 -10.2688 -10.2688 -10.2128 -10.2128 -10.2093 -10.2093 -10.1684 -10.1684 -10.1679 -10.1679 -4.6235 -4.6235 -4.6020 -4.6020 -4.5190 -4.5190 -4.5130 -4.5130 -4.4562 -4.4562 -4.3842 -4.3842 -3.9610 -3.9610 -3.9347 -3.9347 -3.7355 -3.7355 -3.7274 -3.7274 -3.7002 -3.7002 -3.6642 -3.6642 -3.1573 -3.1573 -3.1333 -3.1333 -3.0761 -3.0761 -3.0665 -3.0665 -1.0298 -1.0298 -0.1426 -0.1426 0.0276 0.0276 0.8192 0.8192 0.9650 0.9650 1.1936 1.1936 1.2287 1.2287 1.4948 1.4948 1.6323 1.6323 1.9620 1.9620 2.1876 2.1876 2.2423 2.2423 2.3247 2.3247 2.4754 2.4754 2.5902 2.5902 2.6462 2.6462 2.7265 2.7265 2.8750 2.8750 5.6207 5.6207 6.2737 6.2737 7.8804 7.8804 8.4263 8.4263 8.7395 8.7395 8.7550 8.7550 8.8843 8.8843 8.9316 8.9316 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 0.0000 0.0000 0.0000 0.0000 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 0.2922 ( 29322 PWs) bands (ev): -15.7723 -15.7723 -15.7662 -15.7662 -10.5442 -10.5442 -10.3203 -10.3203 -10.2056 -10.2056 -10.2027 -10.2027 -10.1743 -10.1743 -10.1734 -10.1734 -4.5827 -4.5827 -4.5806 -4.5806 -4.5255 -4.5255 -4.4955 -4.4955 -4.4646 -4.4646 -4.4044 -4.4044 -3.9360 -3.9360 -3.9021 -3.9021 -3.7419 -3.7419 -3.7404 -3.7404 -3.7358 -3.7358 -3.7150 -3.7150 -3.1376 -3.1376 -3.1353 -3.1353 -3.0936 -3.0936 -3.0796 -3.0796 -0.9645 -0.9645 -0.6120 -0.6120 0.6309 0.6309 0.8304 0.8304 0.9633 0.9633 1.0336 1.0336 1.1219 1.1219 1.7319 1.7319 1.7751 1.7751 1.8177 1.8177 2.2602 2.2602 2.3083 2.3083 2.3464 2.3464 2.3646 2.3646 2.5779 2.5779 2.6033 2.6033 2.6703 2.6703 2.8071 2.8071 5.9730 5.9730 6.0746 6.0746 8.1217 8.1217 8.1594 8.1594 8.3256 8.3256 8.5066 8.5066 8.8985 8.8985 8.9233 8.9233 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5844 ( 29412 PWs) bands (ev): -15.7689 -15.7689 -15.7689 -15.7689 -10.4370 -10.4370 -10.4370 -10.4370 -10.1893 -10.1893 -10.1893 -10.1893 -10.1874 -10.1874 -10.1874 -10.1874 -4.5507 -4.5507 -4.5507 -4.5507 -4.5014 -4.5014 -4.5014 -4.5014 -4.4514 -4.4514 -4.4514 -4.4514 -3.8455 -3.8455 -3.8455 -3.8455 -3.8204 -3.8204 -3.8204 -3.8204 -3.7455 -3.7455 -3.7455 -3.7455 -3.1263 -3.1263 -3.1263 -3.1263 -3.1031 -3.1031 -3.1031 -3.1031 -0.8490 -0.8490 -0.8490 -0.8490 0.8878 0.8878 0.8878 0.8878 0.9892 0.9892 0.9892 0.9892 1.2138 1.2138 1.2138 1.2138 2.1497 2.1497 2.1497 2.1497 2.2030 2.2030 2.2030 2.2030 2.3881 2.3881 2.3881 2.3881 2.5174 2.5174 2.5174 2.5174 2.6716 2.6716 2.6716 2.6716 6.1257 6.1257 6.1257 6.1257 8.2974 8.2974 8.2974 8.2974 8.3434 8.3434 8.3434 8.3434 8.5793 8.5793 8.5793 8.5793 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 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 29367 PWs) bands (ev): -15.7725 -15.7725 -15.7660 -15.7660 -10.5608 -10.5608 -10.2717 -10.2717 -10.2402 -10.2402 -10.2144 -10.2144 -10.1731 -10.1731 -10.1662 -10.1662 -4.6234 -4.6234 -4.5745 -4.5745 -4.5181 -4.5181 -4.5120 -4.5120 -4.4649 -4.4649 -4.3844 -4.3844 -3.9595 -3.9595 -3.9288 -3.9288 -3.7359 -3.7359 -3.7326 -3.7326 -3.7016 -3.7016 -3.6675 -3.6675 -3.1405 -3.1405 -3.1058 -3.1058 -3.0685 -3.0685 -3.0538 -3.0538 -0.8887 -0.8887 -0.1649 -0.1649 0.2032 0.2032 0.7976 0.7976 0.9464 0.9464 1.1165 1.1165 1.2618 1.2618 1.4548 1.4548 1.6516 1.6516 1.8271 1.8271 2.0506 2.0506 2.2123 2.2123 2.2670 2.2670 2.3396 2.3396 2.3792 2.3792 2.4838 2.4838 2.5829 2.5829 2.7902 2.7902 6.1388 6.1388 6.3390 6.3390 8.3361 8.3361 8.6360 8.6361 8.9955 8.9955 9.0916 9.0916 9.1526 9.1527 9.2386 9.2389 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 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2922 ( 29356 PWs) bands (ev): -15.7712 -15.7712 -15.7667 -15.7667 -10.5179 -10.5179 -10.3063 -10.3063 -10.2382 -10.2382 -10.2067 -10.2067 -10.1924 -10.1924 -10.1727 -10.1727 -4.5821 -4.5821 -4.5688 -4.5688 -4.5237 -4.5237 -4.4895 -4.4895 -4.4656 -4.4656 -4.4007 -4.4007 -3.9360 -3.9360 -3.9000 -3.9000 -3.7458 -3.7458 -3.7434 -3.7434 -3.7375 -3.7375 -3.7186 -3.7186 -3.1203 -3.1203 -3.1038 -3.1038 -3.0806 -3.0806 -3.0640 -3.0640 -0.8418 -0.8418 -0.5101 -0.5101 0.6686 0.6686 0.7902 0.7902 0.9319 0.9319 0.9956 0.9956 1.1647 1.1647 1.6416 1.6416 1.7427 1.7427 1.8246 1.8246 2.1154 2.1154 2.1592 2.1592 2.2382 2.2382 2.3028 2.3028 2.3624 2.3624 2.4922 2.4922 2.5799 2.5799 2.7176 2.7176 6.2975 6.2975 6.3466 6.3466 8.3378 8.3378 8.4908 8.4908 8.7782 8.7782 8.9291 8.9291 9.1557 9.1557 9.3906 9.3906 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 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5844 ( 29346 PWs) bands (ev): -15.7687 -15.7687 -15.7687 -15.7687 -10.4115 -10.4115 -10.4115 -10.4115 -10.2202 -10.2202 -10.2202 -10.2202 -10.1891 -10.1891 -10.1891 -10.1891 -4.5547 -4.5547 -4.5547 -4.5547 -4.4955 -4.4955 -4.4955 -4.4955 -4.4404 -4.4404 -4.4404 -4.4404 -3.8487 -3.8487 -3.8487 -3.8487 -3.8217 -3.8217 -3.8217 -3.8217 -3.7495 -3.7495 -3.7495 -3.7495 -3.1016 -3.1016 -3.1016 -3.1016 -3.0829 -3.0829 -3.0829 -3.0829 -0.7376 -0.7376 -0.7376 -0.7376 0.8013 0.8013 0.8013 0.8013 1.0100 1.0100 1.0100 1.0100 1.2832 1.2832 1.2832 1.2832 1.9859 1.9859 1.9859 1.9859 2.1168 2.1168 2.1168 2.1168 2.2503 2.2503 2.2503 2.2503 2.4364 2.4364 2.4364 2.4364 2.5791 2.5791 2.5791 2.5791 6.4056 6.4056 6.4056 6.4056 8.5448 8.5448 8.5448 8.5448 8.6625 8.6625 8.6625 8.6625 9.0128 9.0128 9.0128 9.0128 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 29354 PWs) bands (ev): -15.7704 -15.7704 -15.7676 -15.7676 -10.5279 -10.5279 -10.3039 -10.3039 -10.2442 -10.2442 -10.2176 -10.2176 -10.1814 -10.1814 -10.1646 -10.1646 -4.6233 -4.6233 -4.5315 -4.5315 -4.5287 -4.5287 -4.5112 -4.5112 -4.4774 -4.4774 -4.3849 -4.3849 -3.9581 -3.9581 -3.9231 -3.9231 -3.7374 -3.7374 -3.7361 -3.7361 -3.7028 -3.7028 -3.6707 -3.6707 -3.1214 -3.1214 -3.0752 -3.0752 -3.0643 -3.0643 -3.0406 -3.0406 -0.7103 -0.7103 -0.1878 -0.1878 0.3664 0.3664 0.8010 0.8010 0.9322 0.9322 1.0636 1.0636 1.3368 1.3368 1.3853 1.3853 1.6298 1.6298 1.7344 1.7344 1.8090 1.8090 1.9883 1.9883 2.1040 2.1040 2.2119 2.2119 2.3263 2.3263 2.4521 2.4521 2.4677 2.4677 2.7884 2.7884 6.4024 6.4024 6.7025 6.7025 8.3122 8.3122 9.0936 9.0936 9.1810 9.1810 9.4660 9.4660 9.6336 9.6336 9.8062 9.8063 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2922 ( 29360 PWs) bands (ev): -15.7697 -15.7697 -15.7677 -15.7677 -10.4824 -10.4824 -10.3057 -10.3057 -10.2524 -10.2524 -10.2264 -10.2264 -10.2092 -10.2092 -10.1718 -10.1718 -4.5831 -4.5831 -4.5552 -4.5552 -4.5256 -4.5256 -4.4821 -4.4821 -4.4644 -4.4644 -4.3970 -4.3970 -3.9359 -3.9359 -3.8983 -3.8983 -3.7505 -3.7505 -3.7450 -3.7450 -3.7391 -3.7391 -3.7222 -3.7222 -3.1026 -3.1026 -3.0799 -3.0799 -3.0589 -3.0589 -3.0481 -3.0481 -0.6946 -0.6946 -0.4026 -0.4026 0.6465 0.6465 0.7251 0.7251 0.9802 0.9802 1.0157 1.0157 1.2379 1.2379 1.5078 1.5078 1.6587 1.6587 1.8054 1.8054 1.8702 1.8702 2.0456 2.0456 2.0988 2.0988 2.1157 2.1157 2.2994 2.2994 2.4157 2.4157 2.5312 2.5312 2.7054 2.7054 6.5328 6.5328 6.6960 6.6960 8.6167 8.6167 9.0677 9.0677 9.1983 9.1983 9.2235 9.2235 9.2583 9.2583 9.4604 9.4604 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5844 ( 29336 PWs) bands (ev): -15.7684 -15.7684 -15.7684 -15.7684 -10.3728 -10.3728 -10.3728 -10.3728 -10.2653 -10.2653 -10.2653 -10.2653 -10.1899 -10.1899 -10.1899 -10.1899 -4.5582 -4.5582 -4.5582 -4.5582 -4.4917 -4.4917 -4.4917 -4.4917 -4.4281 -4.4281 -4.4281 -4.4281 -3.8523 -3.8523 -3.8523 -3.8523 -3.8223 -3.8223 -3.8223 -3.8223 -3.7535 -3.7535 -3.7535 -3.7535 -3.0845 -3.0845 -3.0845 -3.0845 -3.0544 -3.0544 -3.0544 -3.0544 -0.6098 -0.6098 -0.6098 -0.6098 0.6940 0.6940 0.6940 0.6940 1.0711 1.0711 1.0711 1.0711 1.4022 1.4022 1.4022 1.4022 1.7326 1.7326 1.7326 1.7326 1.9331 1.9331 1.9331 1.9331 2.1514 2.1514 2.1514 2.1514 2.3883 2.3883 2.3883 2.3883 2.5491 2.5491 2.5491 2.5491 6.6867 6.6867 6.6867 6.6867 8.8936 8.8936 8.8936 8.8936 9.0724 9.0724 9.0724 9.0724 9.2874 9.2874 9.2874 9.2875 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 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 29341 PWs) bands (ev): -15.7704 -15.7704 -15.7676 -15.7676 -10.5276 -10.5276 -10.2859 -10.2859 -10.2790 -10.2790 -10.1976 -10.1976 -10.1764 -10.1764 -10.1731 -10.1731 -4.6233 -4.6233 -4.5396 -4.5396 -4.5191 -4.5191 -4.5111 -4.5111 -4.4785 -4.4785 -4.3852 -4.3852 -3.9578 -3.9578 -3.9234 -3.9234 -3.7375 -3.7375 -3.7362 -3.7362 -3.7030 -3.7030 -3.6709 -3.6709 -3.1132 -3.1132 -3.0800 -3.0800 -3.0654 -3.0654 -3.0435 -3.0435 -0.7123 -0.7123 -0.1882 -0.1882 0.4309 0.4309 0.7607 0.7607 0.9344 0.9344 1.0407 1.0407 1.1909 1.1909 1.4591 1.4591 1.5662 1.5662 1.7412 1.7412 1.8911 1.8911 2.0578 2.0578 2.1927 2.1927 2.2302 2.2302 2.3533 2.3533 2.4514 2.4514 2.5243 2.5243 2.5588 2.5588 6.3942 6.3942 6.6996 6.6996 8.6841 8.6841 8.9159 8.9159 9.2834 9.2834 9.4461 9.4461 9.5593 9.5594 9.5689 9.5690 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 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2922 ( 29372 PWs) bands (ev): -15.7697 -15.7697 -15.7677 -15.7677 -10.4821 -10.4821 -10.2893 -10.2893 -10.2815 -10.2815 -10.2244 -10.2244 -10.1926 -10.1926 -10.1781 -10.1781 -4.5828 -4.5828 -4.5551 -4.5551 -4.5259 -4.5259 -4.4808 -4.4808 -4.4659 -4.4659 -4.3969 -4.3969 -3.9358 -3.9358 -3.8983 -3.8983 -3.7506 -3.7506 -3.7449 -3.7449 -3.7392 -3.7392 -3.7223 -3.7223 -3.0961 -3.0961 -3.0782 -3.0782 -3.0667 -3.0667 -3.0493 -3.0493 -0.6941 -0.6941 -0.4004 -0.4004 0.7062 0.7062 0.7578 0.7578 0.8924 0.8924 0.9620 0.9620 1.1798 1.1798 1.5519 1.5519 1.7104 1.7104 1.8112 1.8112 1.8817 1.8817 2.0593 2.0593 2.1116 2.1116 2.2059 2.2059 2.3030 2.3030 2.4098 2.4098 2.5281 2.5281 2.5707 2.5707 6.5296 6.5296 6.7099 6.7099 8.7677 8.7677 8.8087 8.8087 9.2570 9.2570 9.4083 9.4083 9.4632 9.4632 9.7385 9.7385 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 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.5844 ( 29368 PWs) bands (ev): -15.7684 -15.7684 -15.7684 -15.7684 -10.3718 -10.3718 -10.3715 -10.3715 -10.2687 -10.2687 -10.2675 -10.2675 -10.1891 -10.1891 -10.1875 -10.1875 -4.5604 -4.5604 -4.5565 -4.5565 -4.4989 -4.4989 -4.4771 -4.4771 -4.4454 -4.4454 -4.4175 -4.4175 -3.8562 -3.8562 -3.8457 -3.8457 -3.8313 -3.8313 -3.8159 -3.8159 -3.7560 -3.7560 -3.7509 -3.7509 -3.0804 -3.0804 -3.0784 -3.0784 -3.0632 -3.0632 -3.0571 -3.0571 -0.6176 -0.6176 -0.6010 -0.6010 0.7429 0.7429 0.7568 0.7568 0.9499 0.9499 0.9817 0.9817 1.3735 1.3735 1.4154 1.4154 1.8102 1.8102 1.8138 1.8138 1.9824 1.9824 2.0622 2.0622 2.0847 2.0847 2.0985 2.0985 2.3959 2.3959 2.3962 2.3962 2.4378 2.4378 2.5261 2.5261 6.6816 6.6816 6.7013 6.7013 8.9532 8.9532 8.9765 8.9765 9.0618 9.0618 9.0765 9.0765 9.4763 9.4763 9.4835 9.4835 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 0.0000 0.0000 0.0000 0.0000 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 3.4248 ev ! total energy = -459.50762938 Ry Harris-Foulkes estimate = -459.50762938 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -183.96208064 Ry hartree contribution = 132.26351061 Ry xc contribution = -110.67773019 Ry ewald contribution = -297.13132915 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CsCdBr3.save init_run : 5.00s CPU 5.29s WALL ( 1 calls) electrons : 137.25s CPU 140.18s WALL ( 1 calls) Called by init_run: wfcinit : 3.69s CPU 3.76s WALL ( 1 calls) potinit : 0.16s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 117.53s CPU 118.28s WALL ( 9 calls) sum_band : 16.52s CPU 17.29s WALL ( 9 calls) v_of_rho : 0.26s CPU 0.26s WALL ( 9 calls) v_h : 0.02s CPU 0.02s WALL ( 9 calls) v_xc : 0.24s CPU 0.24s WALL ( 9 calls) newd : 2.71s CPU 3.55s WALL ( 9 calls) mix_rho : 0.15s CPU 0.16s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.29s WALL ( 228 calls) cegterg : 113.19s CPU 113.86s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.39s CPU 0.37s WALL ( 108 calls) addusdens : 1.10s CPU 1.75s WALL ( 9 calls) Called by *egterg: h_psi : 84.63s CPU 85.26s WALL ( 631 calls) s_psi : 2.48s CPU 2.47s WALL ( 631 calls) g_psi : 0.14s CPU 0.11s WALL ( 511 calls) cdiaghg : 17.31s CPU 17.33s WALL ( 607 calls) cegterg:over : 4.55s CPU 4.55s WALL ( 511 calls) cegterg:upda : 3.73s CPU 3.80s WALL ( 511 calls) cegterg:last : 1.20s CPU 1.23s WALL ( 112 calls) cdiaghg:chol : 0.74s CPU 0.75s WALL ( 607 calls) cdiaghg:inve : 0.49s CPU 0.52s WALL ( 607 calls) cdiaghg:para : 1.24s CPU 1.23s WALL ( 1214 calls) Called by h_psi: h_psi:vloc : 77.07s CPU 77.65s WALL ( 631 calls) h_psi:vnl : 7.36s CPU 7.42s WALL ( 631 calls) add_vuspsi : 3.76s CPU 3.84s WALL ( 631 calls) General routines calbec : 4.67s CPU 4.66s WALL ( 739 calls) fft : 0.69s CPU 0.69s WALL ( 273 calls) ffts : 0.06s CPU 0.09s WALL ( 72 calls) fftw : 85.06s CPU 86.03s WALL ( 152876 calls) interpolate : 0.25s CPU 0.25s WALL ( 72 calls) Parallel routines fft_scatter : 43.05s CPU 43.58s WALL ( 153221 calls) PWSCF : 2m30.32s CPU 2m36.14s WALL This run was terminated on: 4:17:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=