Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:24 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 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 33 9 3166 1205 177 Max 63 34 11 3171 1226 180 Sum 4507 2383 661 228071 87385 12773 bravais-lattice index = 14 lattice parameter (alat) = 12.0692 a.u. unit-cell volume = 1424.4848 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 448.0000 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)= 12.069160 celldm(2)= 1.000000 celldm(3)= 0.935613 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 0.935613 ) 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 1.068818 ) 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 Tc read from file: /users/gautes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1231 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 Br 7.00 79.90400 Br( 1.00) Tc 15.00 98.00000 Tc( 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 ) ( -0.4678063 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4678063 ) 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 ) ( -0.4678063 ) 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 ) ( -0.4678063 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4678063 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4678063 ) 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 ) ( 0.4678063 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4678063 ) 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 ) ( 0.4678063 ) 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 ) ( 0.4678063 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4678063 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4678063 ) 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 0.2672046), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5344092), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2672046), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5344092), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2672046), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5344092), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2672046), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5344092), 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: 228071 G-vectors FFT dimensions: ( 81, 81, 80) Smooth grid: 87385 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 320, 86) NL pseudopotentials 0.37 Mb ( 160, 152) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 3169) G-vector shells 0.01 Mb ( 1548) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 320, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.40 Mb ( 152, 2, 86) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 71.99857, renormalised to 72.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 42.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.22E-04, avg # of iterations = 2.1 total cpu time spent up to now is 13.4 secs total energy = -506.97364469 Ry Harris-Foulkes estimate = -507.39890175 Ry estimated scf accuracy < 0.53807694 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 3.8 total cpu time spent up to now is 18.0 secs total energy = -506.75276700 Ry Harris-Foulkes estimate = -508.04140458 Ry estimated scf accuracy < 4.13192994 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 3.2 total cpu time spent up to now is 22.4 secs total energy = -507.31183582 Ry Harris-Foulkes estimate = -507.31196014 Ry estimated scf accuracy < 0.00359400 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-06, avg # of iterations = 4.2 total cpu time spent up to now is 27.1 secs total energy = -507.31260773 Ry Harris-Foulkes estimate = -507.31265839 Ry estimated scf accuracy < 0.00030071 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-07, avg # of iterations = 2.0 total cpu time spent up to now is 30.6 secs total energy = -507.31263519 Ry Harris-Foulkes estimate = -507.31264239 Ry estimated scf accuracy < 0.00001882 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 2.0 total cpu time spent up to now is 34.1 secs total energy = -507.31263943 Ry Harris-Foulkes estimate = -507.31263976 Ry estimated scf accuracy < 0.00000148 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 37.5 secs total energy = -507.31263974 Ry Harris-Foulkes estimate = -507.31263977 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 41.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10869 PWs) bands (ev): -60.4379 -60.4379 -60.4121 -60.4121 -34.5732 -34.5732 -34.5002 -34.5002 -31.7709 -31.7709 -31.5985 -31.5985 -31.5679 -31.5679 -31.5530 -31.5530 -9.7993 -9.7993 -8.9126 -8.9126 -8.9122 -8.9122 -8.8602 -8.8602 -8.7586 -8.7586 -8.7361 -8.7361 0.1113 0.1113 0.4996 0.4996 0.7712 0.7712 0.9288 0.9288 1.9487 1.9487 1.9610 1.9610 2.2360 2.2360 2.3499 2.3499 2.6638 2.6638 2.7251 2.7251 2.8455 2.8455 2.9567 2.9567 2.9742 2.9742 2.9918 2.9918 3.9686 3.9686 4.2276 4.2276 4.4922 4.4922 4.8276 4.8276 4.8473 4.8473 5.9987 5.9987 6.0056 6.0056 6.7105 6.7105 6.8083 6.8083 7.7497 7.7497 7.7515 7.7515 7.8394 7.8394 8.8668 8.8668 8.9579 8.9579 10.8228 10.8228 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 0.0000 0.0000 0.0000 0.0000 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 0.2672 ( 10918 PWs) bands (ev): -60.4342 -60.4342 -60.4159 -60.4159 -34.5616 -34.5616 -34.5100 -34.5100 -31.7430 -31.7430 -31.5994 -31.5994 -31.5919 -31.5919 -31.5597 -31.5597 -9.6764 -9.6764 -9.0160 -9.0160 -8.8887 -8.8887 -8.8854 -8.8854 -8.7800 -8.7800 -8.7608 -8.7608 0.3920 0.3920 0.9241 0.9241 0.9485 0.9485 1.1185 1.1185 1.7742 1.7742 1.8347 1.8347 1.8989 1.8989 2.1834 2.1834 2.2601 2.2601 2.4101 2.4101 2.4164 2.4164 2.9431 2.9431 3.4374 3.4374 3.5927 3.5927 3.7318 3.7318 3.7638 3.7638 4.4727 4.4727 4.7778 4.7778 5.2011 5.2011 6.0605 6.0605 6.1271 6.1271 6.6206 6.6206 6.7022 6.7022 7.1533 7.1533 8.1792 8.1792 8.2157 8.2157 8.9519 8.9519 9.0232 9.0232 11.5971 11.5971 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5344 ( 10960 PWs) bands (ev): -60.4251 -60.4251 -60.4251 -60.4251 -34.5350 -34.5350 -34.5350 -34.5350 -31.6730 -31.6730 -31.6730 -31.6730 -31.5759 -31.5759 -31.5759 -31.5759 -9.3621 -9.3621 -9.3621 -9.3621 -8.8333 -8.8333 -8.8333 -8.8333 -8.8221 -8.8221 -8.8221 -8.8221 1.1025 1.1025 1.1025 1.1025 1.3836 1.3836 1.3836 1.3836 1.5649 1.5649 1.5649 1.5649 1.9760 1.9760 1.9760 1.9760 2.0858 2.0858 2.0858 2.0858 2.1303 2.1303 2.1303 2.1303 3.3131 3.3131 3.3131 3.3131 4.2204 4.2204 4.2204 4.2204 4.4263 4.4263 4.4263 4.4263 6.0254 6.0254 6.0254 6.0254 6.3190 6.3190 6.3190 6.3190 6.4289 6.4289 6.4289 6.4289 8.8675 8.8675 8.8675 8.8675 8.8880 8.8880 8.8880 8.8880 12.6572 12.6573 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 0.8926 0.8926 0.8926 0.8926 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 ( 10902 PWs) bands (ev): -60.4379 -60.4379 -60.4121 -60.4121 -34.5732 -34.5732 -34.5002 -34.5002 -31.7709 -31.7709 -31.5985 -31.5985 -31.5679 -31.5679 -31.5531 -31.5531 -9.7016 -9.7016 -8.9489 -8.9489 -8.9333 -8.9333 -8.8457 -8.8457 -8.8194 -8.8194 -8.7664 -8.7664 0.2101 0.2101 0.6559 0.6559 0.8435 0.8435 1.1254 1.1254 1.9474 1.9474 2.0509 2.0509 2.0620 2.0620 2.2692 2.2692 2.4860 2.4860 2.5758 2.5758 2.7202 2.7202 2.8590 2.8590 3.0426 3.0426 3.3959 3.3959 3.7312 3.7312 4.2171 4.2171 4.3935 4.3935 4.6215 4.6215 4.6941 4.6941 5.9936 5.9936 6.0088 6.0088 6.5351 6.5351 6.7872 6.7872 7.7560 7.7560 7.9488 7.9488 8.1255 8.1255 8.9494 8.9494 9.0851 9.0851 11.7311 11.7311 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 0.0034 0.0034 0.0000 0.0000 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 0.2672 ( 10896 PWs) bands (ev): -60.4342 -60.4342 -60.4159 -60.4159 -34.5616 -34.5616 -34.5100 -34.5100 -31.7430 -31.7430 -31.5994 -31.5994 -31.5919 -31.5919 -31.5598 -31.5598 -9.5850 -9.5850 -8.9868 -8.9868 -8.9251 -8.9251 -8.8858 -8.8858 -8.8509 -8.8509 -8.8014 -8.8014 0.4317 0.4317 0.9301 0.9301 1.0095 1.0095 1.3232 1.3232 1.5753 1.5753 1.7749 1.7749 1.9137 1.9137 2.0526 2.0526 2.2352 2.2352 2.4453 2.4453 2.6405 2.6405 3.2175 3.2175 3.3552 3.3552 3.4094 3.4094 3.6806 3.6806 4.0322 4.0322 4.1764 4.1764 4.5764 4.5764 5.3369 5.3369 6.0674 6.0674 6.1544 6.1544 6.4780 6.4780 6.6693 6.6693 7.2605 7.2605 8.0996 8.0996 8.1519 8.1519 8.9275 8.9275 9.0042 9.0042 12.3778 12.3778 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 0.1844 0.1844 0.0000 0.0000 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 0.2887-0.5344 ( 10900 PWs) bands (ev): -60.4251 -60.4251 -60.4251 -60.4251 -34.5349 -34.5349 -34.5349 -34.5349 -31.6730 -31.6730 -31.6730 -31.6730 -31.5759 -31.5759 -31.5759 -31.5759 -9.2903 -9.2903 -9.2901 -9.2901 -8.8870 -8.8870 -8.8839 -8.8839 -8.8529 -8.8529 -8.8501 -8.8501 0.9140 0.9140 0.9165 0.9165 1.3072 1.3072 1.3347 1.3347 1.6548 1.6548 1.7144 1.7144 1.8773 1.8773 1.8849 1.8849 2.1228 2.1228 2.1910 2.1910 2.3419 2.3419 2.3629 2.3629 3.6592 3.6592 3.6771 3.6771 4.0300 4.0300 4.0772 4.0772 4.3122 4.3122 4.3330 4.3330 6.0540 6.0540 6.0852 6.0852 6.2639 6.2639 6.3199 6.3199 6.4655 6.4655 6.4955 6.4955 8.4893 8.4893 8.5042 8.5042 8.7438 8.7438 8.7585 8.7585 12.7131 12.7158 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 0.3612 0.3612 0.0585 0.0585 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 ( 10928 PWs) bands (ev): -60.4379 -60.4379 -60.4121 -60.4121 -34.5732 -34.5732 -34.5002 -34.5002 -31.7710 -31.7710 -31.5986 -31.5986 -31.5679 -31.5679 -31.5531 -31.5531 -9.5630 -9.5630 -9.0613 -9.0613 -8.9192 -8.9192 -8.9053 -8.9053 -8.8557 -8.8557 -8.7467 -8.7467 0.2663 0.2663 0.8689 0.8689 1.0361 1.0361 1.5202 1.5202 1.8727 1.8727 2.0059 2.0059 2.0685 2.0685 2.1456 2.1456 2.2549 2.2549 2.4717 2.4717 2.4896 2.4896 2.6549 2.6549 2.8623 2.8623 3.4124 3.4124 3.9914 3.9914 4.1089 4.1089 4.4409 4.4409 4.4688 4.4688 4.8021 4.8021 5.9846 5.9846 6.0068 6.0068 6.2085 6.2085 6.7522 6.7522 7.7459 7.7459 8.1100 8.1100 8.4462 8.4462 8.9403 8.9403 9.4957 9.4957 12.8264 12.8265 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 0.0000 0.0000 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 0.2672 ( 10894 PWs) bands (ev): -60.4342 -60.4342 -60.4159 -60.4159 -34.5616 -34.5616 -34.5100 -34.5100 -31.7430 -31.7430 -31.5994 -31.5994 -31.5919 -31.5919 -31.5598 -31.5598 -9.4529 -9.4529 -9.0388 -9.0388 -8.9385 -8.9385 -8.8968 -8.8968 -8.8847 -8.8847 -8.8513 -8.8513 0.4568 0.4568 1.0639 1.0639 1.1869 1.1869 1.3357 1.3357 1.5098 1.5098 1.6973 1.6973 1.8885 1.8885 1.9822 1.9822 2.2260 2.2260 2.3442 2.3442 2.9186 2.9186 3.0324 3.0324 3.2727 3.2727 3.3704 3.3704 3.6583 3.6583 4.1182 4.1182 4.2540 4.2540 4.6325 4.6325 5.3387 5.3387 6.0507 6.0507 6.1719 6.1719 6.2194 6.2194 6.6457 6.6457 7.3186 7.3186 8.1608 8.1608 8.2116 8.2116 8.9093 8.9093 8.9807 8.9807 11.8659 11.8659 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 0.0000 0.0000 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 = 0.0000-0.5774-0.5344 ( 10924 PWs) bands (ev): -60.4251 -60.4251 -60.4251 -60.4251 -34.5349 -34.5349 -34.5349 -34.5349 -31.6730 -31.6730 -31.6730 -31.6730 -31.5759 -31.5759 -31.5759 -31.5759 -9.1762 -9.1762 -9.1762 -9.1762 -8.9866 -8.9866 -8.9866 -8.9866 -8.8744 -8.8744 -8.8744 -8.8744 0.8613 0.8613 0.8613 0.8613 1.2749 1.2749 1.2749 1.2749 1.5301 1.5301 1.5301 1.5301 1.9253 1.9253 1.9253 1.9253 2.3438 2.3438 2.3438 2.3438 2.4577 2.4577 2.4577 2.4577 3.7797 3.7797 3.7797 3.7797 4.0737 4.0737 4.0737 4.0737 4.3573 4.3573 4.3573 4.3573 6.0839 6.0839 6.0839 6.0839 6.3000 6.3000 6.3000 6.3000 6.4364 6.4364 6.4364 6.4364 8.2410 8.2410 8.2410 8.2410 8.5840 8.5840 8.5840 8.5840 12.0898 12.0898 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 0.8280 0.8280 0.8280 0.8280 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 ( 10905 PWs) bands (ev): -60.4379 -60.4379 -60.4122 -60.4122 -34.5733 -34.5733 -34.5002 -34.5002 -31.7710 -31.7710 -31.5985 -31.5985 -31.5679 -31.5679 -31.5531 -31.5531 -9.5667 -9.5667 -9.0054 -9.0054 -8.9836 -8.9836 -8.9117 -8.9117 -8.8339 -8.8339 -8.7502 -8.7502 0.3743 0.3743 0.8695 0.8695 0.9499 0.9499 1.3745 1.3745 1.9047 1.9047 1.9527 1.9527 2.0618 2.0618 2.1333 2.1333 2.2268 2.2268 2.3052 2.3052 2.5596 2.5596 2.9863 2.9863 3.1019 3.1019 3.3923 3.3923 3.8270 3.8270 3.9922 3.9922 4.3748 4.3748 4.4485 4.4485 4.8282 4.8282 5.9880 5.9880 6.0086 6.0086 6.3871 6.3871 6.6322 6.6322 7.9053 7.9053 8.0743 8.0743 8.3398 8.3398 9.1917 9.1917 9.2955 9.2955 12.6492 12.6492 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 0.9944 0.9944 0.0000 0.0000 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 0.2672 ( 10895 PWs) bands (ev): -60.4342 -60.4342 -60.4159 -60.4159 -34.5616 -34.5616 -34.5100 -34.5100 -31.7430 -31.7430 -31.5994 -31.5994 -31.5919 -31.5919 -31.5598 -31.5598 -9.4577 -9.4577 -8.9883 -8.9883 -8.9611 -8.9611 -8.9378 -8.9378 -8.8646 -8.8646 -8.8538 -8.8538 0.5432 0.5432 1.0518 1.0518 1.0917 1.0917 1.3680 1.3680 1.5279 1.5279 1.6146 1.6146 1.7998 1.7998 2.0430 2.0430 2.1774 2.1774 2.5185 2.5185 2.7733 2.7733 3.1016 3.1016 3.2781 3.2781 3.3510 3.3510 3.8265 3.8265 3.9959 3.9959 4.2098 4.2098 4.6682 4.6682 5.3422 5.3422 6.0669 6.0669 6.1629 6.1629 6.3450 6.3450 6.5501 6.5501 7.3391 7.3391 8.0664 8.0664 8.1645 8.1645 8.9336 8.9336 9.1201 9.1201 12.1087 12.1087 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 0.9997 0.9997 0.0011 0.0011 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 0.4330-0.5344 ( 10896 PWs) bands (ev): -60.4251 -60.4251 -60.4251 -60.4251 -34.5349 -34.5349 -34.5349 -34.5349 -31.6730 -31.6730 -31.6730 -31.6730 -31.5759 -31.5759 -31.5759 -31.5759 -9.1854 -9.1854 -9.1854 -9.1854 -8.9456 -8.9456 -8.9456 -8.9456 -8.9063 -8.9063 -8.9063 -8.9063 0.9381 0.9381 0.9381 0.9381 1.2494 1.2494 1.2494 1.2494 1.4024 1.4024 1.4024 1.4024 2.0915 2.0915 2.0915 2.0915 2.2299 2.2299 2.2299 2.2299 2.4521 2.4521 2.4521 2.4521 3.8200 3.8200 3.8200 3.8200 4.0471 4.0471 4.0471 4.0471 4.3758 4.3758 4.3758 4.3758 6.1450 6.1450 6.1450 6.1450 6.2393 6.2393 6.2393 6.2393 6.4394 6.4394 6.4394 6.4394 8.3023 8.3023 8.3023 8.3023 8.5414 8.5414 8.5414 8.5414 12.3518 12.3518 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 0.7933 0.7933 0.7933 0.7933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4577 ev ! total energy = -507.31263976 Ry Harris-Foulkes estimate = -507.31263976 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -296.77435790 Ry hartree contribution = 172.20712417 Ry xc contribution = -93.66873237 Ry ewald contribution = -289.07601649 Ry smearing contrib. (-TS) = -0.00065716 Ry convergence has been achieved in 8 iterations Writing output data file TcBr3.save init_run : 1.59s CPU 1.83s WALL ( 1 calls) electrons : 33.81s CPU 34.45s WALL ( 1 calls) Called by init_run: wfcinit : 1.22s CPU 1.35s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 28.25s CPU 28.75s WALL ( 9 calls) sum_band : 4.83s CPU 4.93s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.09s CPU 0.10s WALL ( 9 calls) newd : 0.56s CPU 0.58s WALL ( 9 calls) mix_rho : 0.07s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 228 calls) cegterg : 27.62s CPU 28.08s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.32s WALL ( 108 calls) addusdens : 0.47s CPU 0.48s WALL ( 9 calls) Called by *egterg: h_psi : 19.12s CPU 19.58s WALL ( 413 calls) s_psi : 0.82s CPU 0.75s WALL ( 413 calls) g_psi : 0.02s CPU 0.03s WALL ( 293 calls) cdiaghg : 5.98s CPU 6.06s WALL ( 389 calls) cegterg:over : 1.06s CPU 1.07s WALL ( 293 calls) cegterg:upda : 0.66s CPU 0.69s WALL ( 293 calls) cegterg:last : 0.25s CPU 0.29s WALL ( 108 calls) cdiaghg:chol : 0.26s CPU 0.31s WALL ( 389 calls) cdiaghg:inve : 0.16s CPU 0.18s WALL ( 389 calls) cdiaghg:para : 0.38s CPU 0.35s WALL ( 778 calls) Called by h_psi: h_psi:vloc : 17.53s CPU 17.89s WALL ( 413 calls) h_psi:vnl : 1.54s CPU 1.64s WALL ( 413 calls) add_vuspsi : 0.70s CPU 0.75s WALL ( 413 calls) General routines calbec : 1.16s CPU 1.20s WALL ( 521 calls) fft : 0.26s CPU 0.25s WALL ( 273 calls) ffts : 0.02s CPU 0.03s WALL ( 72 calls) fftw : 19.63s CPU 20.11s WALL ( 117084 calls) interpolate : 0.09s CPU 0.09s WALL ( 72 calls) Parallel routines fft_scatter : 12.84s CPU 13.14s WALL ( 117429 calls) PWSCF : 39.00s CPU 44.48s WALL This run was terminated on: 4:22: 9 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=