Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:25 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-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 62 62 16 2804 2804 392 Max 63 63 17 2808 2808 401 Sum 4471 4471 1213 202081 202081 28487 bravais-lattice index = 14 lattice parameter (alat) = 14.2240 a.u. unit-cell volume = 2091.2844 (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 = 320.0000 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)= 14.223968 celldm(2)= 1.000000 celldm(3)= 0.839113 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 0.839113 ) 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 1.191735 ) PseudoPot. # 1 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. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Rb 9.00 85.46780 Rb( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( -0.4195563 ) 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 ) ( 0.4195563 ) 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 ) ( -0.4195563 ) 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 ) ( -0.4195563 ) 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 ) ( 0.4195563 ) 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 ) ( 0.4195563 ) 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 ) ( 0.4195563 ) 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 ) ( -0.4195563 ) 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 ) ( 0.4195563 ) 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 ) ( 0.4195563 ) 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 ) ( -0.4195563 ) 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 ) ( -0.4195563 ) 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 0.2979338), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5958676), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2979338), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5958676), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2979338), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5958676), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2979338), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5958676), 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: 202081 G-vectors FFT dimensions: ( 81, 81, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 720, 100) NL pseudopotentials 1.21 Mb ( 360, 220) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2808) G-vector shells 0.01 Mb ( 1352) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.39 Mb ( 720, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.67 Mb ( 220, 2, 100) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 83.73028, renormalised to 84.00000 Starting wfc are 80 randomized atomic wfcs + 20 random wfc total cpu time spent up to now is 7.9 secs per-process dynamical memory: 62.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 5.7 total cpu time spent up to now is 27.4 secs total energy = -528.97264868 Ry Harris-Foulkes estimate = -529.07916976 Ry estimated scf accuracy < 0.18664503 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 5.1 total cpu time spent up to now is 35.8 secs total energy = -528.97664963 Ry Harris-Foulkes estimate = -529.09348844 Ry estimated scf accuracy < 0.24375817 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 4.1 total cpu time spent up to now is 43.4 secs total energy = -529.02496025 Ry Harris-Foulkes estimate = -529.05134631 Ry estimated scf accuracy < 0.07082817 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-05, avg # of iterations = 3.0 total cpu time spent up to now is 49.7 secs total energy = -529.03856938 Ry Harris-Foulkes estimate = -529.03893255 Ry estimated scf accuracy < 0.00220661 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 3.2 total cpu time spent up to now is 56.8 secs total energy = -529.03893284 Ry Harris-Foulkes estimate = -529.03894401 Ry estimated scf accuracy < 0.00009098 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 3.0 total cpu time spent up to now is 63.6 secs total energy = -529.03894917 Ry Harris-Foulkes estimate = -529.03895290 Ry estimated scf accuracy < 0.00001117 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 2.2 total cpu time spent up to now is 69.7 secs total energy = -529.03895127 Ry Harris-Foulkes estimate = -529.03895111 Ry estimated scf accuracy < 0.00000040 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-10, avg # of iterations = 3.3 total cpu time spent up to now is 77.3 secs total energy = -529.03895139 Ry Harris-Foulkes estimate = -529.03895137 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-11, avg # of iterations = 2.7 total cpu time spent up to now is 84.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25215 PWs) bands (ev): -51.2067 -51.2067 -51.1911 -51.1911 -27.9420 -27.9420 -27.9182 -27.9182 -27.3314 -27.3314 -27.3069 -27.3069 -27.2731 -27.2731 -27.1419 -27.1419 -21.8790 -21.8790 -21.8771 -21.8771 -10.3870 -10.3870 -9.9117 -9.9117 -9.8826 -9.8826 -9.8796 -9.8796 -9.7911 -9.7911 -9.7907 -9.7907 -6.5852 -6.5852 -6.5595 -6.5595 -5.7256 -5.7256 -5.7122 -5.7122 -5.6899 -5.6899 -5.6777 -5.6777 -0.2715 -0.2715 0.2779 0.2779 0.5979 0.5979 0.8864 0.8864 1.1331 1.1331 1.2163 1.2163 1.4256 1.4256 1.6100 1.6100 1.6563 1.6563 1.9119 1.9119 1.9512 1.9512 2.0863 2.0863 2.3554 2.3554 2.5237 2.5237 2.5663 2.5663 3.0315 3.0315 3.0970 3.0970 3.2564 3.2564 5.5460 5.5460 6.5845 6.5845 6.6124 6.6124 7.0022 7.0022 7.0088 7.0088 7.6479 7.6479 7.7151 7.7151 7.7267 7.7267 8.0363 8.0363 8.4782 8.4782 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 0.0000 0.0000 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 0.2979 ( 25240 PWs) bands (ev): -51.2045 -51.2045 -51.1934 -51.1934 -27.9373 -27.9373 -27.9205 -27.9205 -27.3278 -27.3278 -27.3105 -27.3105 -27.2555 -27.2555 -27.1626 -27.1626 -21.8787 -21.8787 -21.8773 -21.8773 -10.3244 -10.3244 -9.9896 -9.9896 -9.8680 -9.8680 -9.8655 -9.8655 -9.8032 -9.8032 -9.8026 -9.8026 -6.5805 -6.5805 -6.5632 -6.5632 -5.7151 -5.7151 -5.7114 -5.7114 -5.6922 -5.6922 -5.6867 -5.6867 -0.1538 -0.1538 0.1986 0.1986 0.8192 0.8192 0.8212 0.8212 1.0181 1.0181 1.0823 1.0823 1.2973 1.2973 1.6366 1.6366 1.6410 1.6410 1.9909 1.9909 2.0052 2.0052 2.2442 2.2442 2.3136 2.3136 2.5890 2.5890 2.6658 2.6658 2.8765 2.8765 3.1396 3.1396 3.1574 3.1574 5.8844 5.8844 6.6415 6.6415 6.6682 6.6682 6.9135 6.9135 6.9294 6.9294 7.5586 7.5586 7.8786 7.8786 7.8856 7.8856 8.3514 8.3514 8.3775 8.3775 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 0.9999 0.9999 0.9996 0.9996 0.0000 0.0000 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 0.0000-0.5959 ( 25330 PWs) bands (ev): -51.1989 -51.1989 -51.1989 -51.1989 -27.9277 -27.9277 -27.9277 -27.9277 -27.3192 -27.3192 -27.3192 -27.3192 -27.2105 -27.2105 -27.2105 -27.2105 -21.8780 -21.8780 -21.8780 -21.8780 -10.1646 -10.1646 -10.1646 -10.1646 -9.8344 -9.8344 -9.8344 -9.8344 -9.8329 -9.8329 -9.8329 -9.8329 -6.5715 -6.5715 -6.5715 -6.5715 -5.7031 -5.7031 -5.7031 -5.7031 -5.6997 -5.6997 -5.6997 -5.6997 0.0688 0.0688 0.0688 0.0688 0.8567 0.8567 0.8567 0.8567 0.9905 0.9905 0.9905 0.9905 1.4168 1.4168 1.4168 1.4168 1.8444 1.8444 1.8444 1.8444 1.9007 1.9007 1.9007 1.9007 2.7052 2.7052 2.7052 2.7052 2.9283 2.9283 2.9283 2.9283 3.0054 3.0054 3.0054 3.0054 6.6543 6.6543 6.6543 6.6543 6.7643 6.7643 6.7643 6.7643 6.7902 6.7902 6.7902 6.7902 8.1356 8.1356 8.1356 8.1356 8.1390 8.1390 8.1390 8.1390 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 0.9998 0.9998 0.9998 0.9998 0.6588 0.6588 0.6588 0.6588 0.2235 0.2235 0.2235 0.2235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 25263 PWs) bands (ev): -51.2067 -51.2067 -51.1911 -51.1911 -27.9420 -27.9420 -27.9182 -27.9182 -27.3314 -27.3314 -27.3069 -27.3069 -27.2731 -27.2731 -27.1419 -27.1419 -21.8788 -21.8788 -21.8773 -21.8773 -10.3495 -10.3495 -9.9474 -9.9474 -9.8997 -9.8997 -9.8877 -9.8877 -9.7905 -9.7905 -9.7871 -9.7871 -6.5752 -6.5752 -6.5569 -6.5569 -5.7170 -5.7170 -5.6951 -5.6951 -5.6908 -5.6908 -5.6709 -5.6709 -0.0677 -0.0677 0.3022 0.3022 0.6648 0.6648 0.9732 0.9732 1.1898 1.1898 1.2341 1.2341 1.3854 1.3854 1.5300 1.5300 1.7191 1.7191 1.9043 1.9043 1.9475 1.9475 1.9682 1.9682 2.2459 2.2459 2.2619 2.2619 2.3607 2.3607 2.8194 2.8194 3.0308 3.0308 3.0912 3.0912 5.6312 5.6312 6.6454 6.6454 6.7847 6.7847 7.0070 7.0070 7.0154 7.0154 7.6960 7.6960 7.7606 7.7606 8.0450 8.0450 8.0877 8.0877 8.3388 8.3388 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 0.9999 0.9999 0.3015 0.3015 0.0000 0.0000 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 0.2979 ( 25249 PWs) bands (ev): -51.2045 -51.2045 -51.1934 -51.1934 -27.9373 -27.9373 -27.9205 -27.9205 -27.3278 -27.3278 -27.3105 -27.3105 -27.2555 -27.2555 -27.1626 -27.1626 -21.8785 -21.8785 -21.8775 -21.8775 -10.2864 -10.2864 -9.9772 -9.9772 -9.9126 -9.9126 -9.8720 -9.8720 -9.8251 -9.8251 -9.8008 -9.8008 -6.5713 -6.5713 -6.5589 -6.5589 -5.7084 -5.7084 -5.6949 -5.6949 -5.6913 -5.6913 -5.6775 -5.6775 0.0355 0.0355 0.3073 0.3073 0.7967 0.7967 0.8842 0.8842 1.0371 1.0371 1.1118 1.1118 1.3269 1.3269 1.6041 1.6041 1.6493 1.6493 1.7742 1.7742 1.9809 1.9809 2.1675 2.1675 2.3378 2.3378 2.4456 2.4456 2.4982 2.4982 2.6784 2.6784 2.9562 2.9562 3.0380 3.0380 5.9850 5.9850 6.6865 6.6865 6.7977 6.7977 6.9090 6.9090 6.9369 6.9369 7.6217 7.6217 7.6954 7.6954 7.8973 7.8973 8.1046 8.1046 8.3515 8.3515 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 0.9983 0.9983 0.1423 0.1423 0.0000 0.0000 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 0.2887-0.5959 ( 25274 PWs) bands (ev): -51.1989 -51.1989 -51.1989 -51.1989 -27.9277 -27.9277 -27.9277 -27.9277 -27.3192 -27.3192 -27.3192 -27.3192 -27.2105 -27.2105 -27.2105 -27.2105 -21.8779 -21.8779 -21.8779 -21.8779 -10.1297 -10.1297 -10.1297 -10.1297 -9.8779 -9.8779 -9.8779 -9.8779 -9.8353 -9.8353 -9.8353 -9.8353 -6.5642 -6.5642 -6.5642 -6.5642 -5.6965 -5.6965 -5.6965 -5.6965 -5.6886 -5.6886 -5.6886 -5.6886 0.2340 0.2340 0.2340 0.2340 0.8231 0.8231 0.8231 0.8231 1.0286 1.0286 1.0286 1.0286 1.4212 1.4212 1.4212 1.4212 1.7893 1.7893 1.7893 1.7893 1.8903 1.8903 1.8903 1.8903 2.5184 2.5184 2.5184 2.5184 2.7278 2.7278 2.7278 2.7278 2.9393 2.9393 2.9393 2.9393 6.7213 6.7213 6.7213 6.7213 6.7938 6.7938 6.7938 6.7938 6.8358 6.8358 6.8358 6.8358 7.9136 7.9136 7.9136 7.9136 8.1309 8.1309 8.1309 8.1309 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 0.9784 0.9784 0.9784 0.9784 0.1801 0.1801 0.1801 0.1801 0.0099 0.0099 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 25236 PWs) bands (ev): -51.2067 -51.2067 -51.1911 -51.1911 -27.9420 -27.9420 -27.9182 -27.9182 -27.3314 -27.3314 -27.3069 -27.3069 -27.2731 -27.2731 -27.1419 -27.1419 -21.8783 -21.8783 -21.8777 -21.8777 -10.2994 -10.2994 -10.0140 -10.0140 -9.8953 -9.8953 -9.8939 -9.8939 -9.7947 -9.7947 -9.7839 -9.7839 -6.5630 -6.5630 -6.5567 -6.5567 -5.7055 -5.7055 -5.6955 -5.6955 -5.6744 -5.6744 -5.6664 -5.6664 0.1761 0.1761 0.3303 0.3303 0.9169 0.9169 0.9237 0.9237 1.1920 1.1920 1.3887 1.3887 1.4077 1.4077 1.4747 1.4747 1.6208 1.6208 1.8191 1.8191 1.8870 1.8870 1.9307 1.9307 1.9959 1.9959 2.0368 2.0368 2.0780 2.0780 2.7454 2.7454 2.9173 2.9173 3.0522 3.0522 5.6920 5.6920 6.6860 6.6860 6.9366 6.9366 7.0108 7.0108 7.0215 7.0215 7.6648 7.6648 7.8044 7.8044 7.8535 7.8535 8.1375 8.1375 8.5098 8.5098 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2979 ( 25302 PWs) bands (ev): -51.2045 -51.2045 -51.1934 -51.1934 -27.9373 -27.9373 -27.9205 -27.9205 -27.3278 -27.3278 -27.3105 -27.3105 -27.2555 -27.2555 -27.1626 -27.1626 -21.8782 -21.8782 -21.8777 -21.8777 -10.2332 -10.2332 -10.0076 -10.0076 -9.9125 -9.9125 -9.8769 -9.8769 -9.8653 -9.8653 -9.7990 -9.7990 -6.5606 -6.5606 -6.5562 -6.5562 -5.6997 -5.6997 -5.6929 -5.6929 -5.6759 -5.6759 -5.6697 -5.6697 0.2528 0.2528 0.4643 0.4643 0.8271 0.8271 0.9035 0.9035 1.0697 1.0697 1.2318 1.2318 1.3630 1.3630 1.4656 1.4656 1.5610 1.5610 1.7009 1.7009 1.8713 1.8713 1.9504 1.9504 2.2816 2.2816 2.2903 2.2903 2.3861 2.3861 2.5581 2.5581 2.8253 2.8253 2.9774 2.9774 6.0632 6.0632 6.7196 6.7196 6.8945 6.8945 6.9146 6.9146 6.9470 6.9470 7.5727 7.5727 7.7212 7.7212 7.9005 7.9005 7.9159 7.9159 8.3543 8.3543 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 0.9809 0.9809 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5959 ( 25276 PWs) bands (ev): -51.1989 -51.1989 -51.1989 -51.1989 -27.9277 -27.9277 -27.9277 -27.9277 -27.3192 -27.3192 -27.3192 -27.3192 -27.2105 -27.2105 -27.2105 -27.2105 -21.8779 -21.8779 -21.8779 -21.8779 -10.0749 -10.0749 -10.0749 -10.0749 -9.9419 -9.9419 -9.9419 -9.9419 -9.8369 -9.8369 -9.8369 -9.8369 -6.5570 -6.5570 -6.5570 -6.5570 -5.6926 -5.6926 -5.6926 -5.6926 -5.6747 -5.6747 -5.6747 -5.6747 0.4357 0.4357 0.4357 0.4357 0.8205 0.8205 0.8205 0.8205 1.0999 1.0999 1.0999 1.0999 1.3339 1.3339 1.3339 1.3339 1.7279 1.7279 1.7279 1.7279 1.8755 1.8755 1.8755 1.8755 2.3373 2.3373 2.3373 2.3373 2.5105 2.5105 2.5105 2.5105 2.9095 2.9095 2.9095 2.9095 6.7301 6.7301 6.7301 6.7301 6.8639 6.8639 6.8639 6.8639 6.9048 6.9048 6.9048 6.9048 7.7124 7.7124 7.7124 7.7124 8.1310 8.1310 8.1310 8.1310 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 0.9596 0.9596 0.9596 0.9596 0.0013 0.0013 0.0013 0.0013 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 25242 PWs) bands (ev): -51.2067 -51.2067 -51.1911 -51.1911 -27.9420 -27.9420 -27.9182 -27.9182 -27.3314 -27.3314 -27.3069 -27.3069 -27.2731 -27.2731 -27.1419 -27.1419 -21.8783 -21.8783 -21.8777 -21.8777 -10.2995 -10.2995 -9.9872 -9.9872 -9.9644 -9.9644 -9.8426 -9.8426 -9.7992 -9.7992 -9.7881 -9.7881 -6.5636 -6.5636 -6.5561 -6.5561 -5.7052 -5.7052 -5.6939 -5.6939 -5.6762 -5.6762 -5.6667 -5.6667 0.2209 0.2209 0.3296 0.3296 0.7576 0.7576 1.0962 1.0962 1.1221 1.1221 1.2578 1.2578 1.3843 1.3843 1.4853 1.4853 1.6503 1.6503 1.8781 1.8781 1.9077 1.9077 1.9505 1.9505 1.9778 1.9778 2.1396 2.1396 2.2228 2.2228 2.5801 2.5801 2.8968 2.8968 3.0115 3.0115 5.7022 5.7022 6.7648 6.7648 6.8812 6.8812 7.0110 7.0110 7.0205 7.0205 7.7043 7.7043 7.7645 7.7645 8.0108 8.0108 8.1291 8.1291 8.2599 8.2599 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 0.6495 0.6495 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2979 ( 25283 PWs) bands (ev): -51.2045 -51.2045 -51.1934 -51.1934 -27.9373 -27.9373 -27.9205 -27.9205 -27.3278 -27.3278 -27.3105 -27.3105 -27.2555 -27.2555 -27.1626 -27.1626 -21.8782 -21.8782 -21.8777 -21.8777 -10.2334 -10.2334 -9.9758 -9.9758 -9.9704 -9.9704 -9.8679 -9.8679 -9.8357 -9.8357 -9.8113 -9.8113 -6.5610 -6.5610 -6.5558 -6.5558 -5.6987 -5.6987 -5.6911 -5.6911 -5.6778 -5.6778 -5.6709 -5.6709 0.3049 0.3049 0.4563 0.4563 0.7598 0.7598 0.9408 0.9408 1.0254 1.0254 1.1381 1.1381 1.3563 1.3563 1.5039 1.5039 1.5509 1.5509 1.7463 1.7463 1.9476 1.9476 2.0400 2.0400 2.2068 2.2068 2.2880 2.2880 2.4423 2.4423 2.6252 2.6252 2.7678 2.7678 2.8607 2.8607 6.0769 6.0769 6.7647 6.7647 6.8610 6.8610 6.9151 6.9151 6.9412 6.9412 7.6451 7.6451 7.7103 7.7103 7.7863 7.7863 8.0602 8.0602 8.2221 8.2221 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 0.6524 0.6524 0.0016 0.0016 0.0000 0.0000 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 0.4330-0.5959 ( 25288 PWs) bands (ev): -51.1989 -51.1989 -51.1989 -51.1989 -27.9277 -27.9277 -27.9277 -27.9277 -27.3192 -27.3192 -27.3192 -27.3192 -27.2105 -27.2105 -27.2105 -27.2105 -21.8779 -21.8779 -21.8779 -21.8779 -10.0737 -10.0737 -10.0733 -10.0733 -9.9457 -9.9457 -9.9450 -9.9450 -9.8354 -9.8354 -9.8343 -9.8343 -6.5573 -6.5573 -6.5566 -6.5566 -5.6906 -5.6906 -5.6903 -5.6903 -5.6776 -5.6776 -5.6763 -5.6763 0.4647 0.4647 0.4859 0.4859 0.7776 0.7776 0.7824 0.7824 0.9859 0.9859 1.1441 1.1441 1.2488 1.2488 1.4235 1.4235 1.7153 1.7153 1.7619 1.7619 1.8683 1.8683 1.9598 1.9598 2.3211 2.3211 2.3845 2.3845 2.5197 2.5197 2.6069 2.6069 2.7831 2.7831 2.8534 2.8534 6.7481 6.7481 6.7727 6.7727 6.8381 6.8381 6.8463 6.8463 6.8883 6.8883 6.9046 6.9046 7.8089 7.8089 7.8116 7.8116 8.0092 8.0092 8.0237 8.0237 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 0.8637 0.8637 0.5101 0.5101 0.0084 0.0084 0.0046 0.0046 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7732 ev ! total energy = -529.03895139 Ry Harris-Foulkes estimate = -529.03895139 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -247.98316193 Ry hartree contribution = 148.77573412 Ry xc contribution = -119.78899673 Ry ewald contribution = -310.04130160 Ry smearing contrib. (-TS) = -0.00122525 Ry convergence has been achieved in 9 iterations Writing output data file RbTiBr3.save init_run : 2.20s CPU 2.42s WALL ( 1 calls) electrons : 75.44s CPU 76.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.86s CPU 1.96s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 65.91s CPU 66.50s WALL ( 10 calls) sum_band : 8.73s CPU 8.83s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 0.72s CPU 0.77s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.19s WALL ( 252 calls) cegterg : 63.57s CPU 64.07s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.37s WALL ( 120 calls) addusdens : 0.46s CPU 0.47s WALL ( 10 calls) Called by *egterg: h_psi : 42.44s CPU 42.94s WALL ( 611 calls) s_psi : 1.83s CPU 1.87s WALL ( 611 calls) g_psi : 0.08s CPU 0.10s WALL ( 479 calls) cdiaghg : 11.24s CPU 11.25s WALL ( 587 calls) cegterg:over : 3.25s CPU 3.32s WALL ( 479 calls) cegterg:upda : 2.76s CPU 2.77s WALL ( 479 calls) cegterg:last : 1.24s CPU 1.27s WALL ( 132 calls) cdiaghg:chol : 0.57s CPU 0.54s WALL ( 587 calls) cdiaghg:inve : 0.32s CPU 0.36s WALL ( 587 calls) cdiaghg:para : 0.80s CPU 0.70s WALL ( 1174 calls) Called by h_psi: h_psi:vloc : 37.40s CPU 37.87s WALL ( 611 calls) h_psi:vnl : 4.90s CPU 4.94s WALL ( 611 calls) add_vuspsi : 2.40s CPU 2.39s WALL ( 611 calls) General routines calbec : 3.33s CPU 3.39s WALL ( 731 calls) fft : 0.13s CPU 0.11s WALL ( 192 calls) fftw : 42.62s CPU 43.06s WALL ( 159988 calls) Parallel routines fft_scatter : 21.46s CPU 22.14s WALL ( 160180 calls) PWSCF : 1m23.74s CPU 1m30.52s WALL This run was terminated on: 4:22:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=