Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:58:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 42 12 2954 1470 222 Max 67 43 13 2959 1493 226 Sum 2407 1519 433 106441 53399 8067 bravais-lattice index = 14 lattice parameter (alat) = 10.5125 a.u. unit-cell volume = 1116.9984 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 10.512546 celldm(2)= 1.000000 celldm(3)= 1.110192 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 1.110192 ) 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 0.900745 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 F 7.00 18.99840 F( 1.00) P 5.00 30.97380 P( 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 ) ( -0.5550962 ) 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 ) ( 0.5550962 ) 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 ) ( -0.5550962 ) 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 ) ( -0.5550962 ) 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 ) ( 0.5550962 ) 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 ) ( 0.5550962 ) 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 ) ( 0.5550962 ) 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 ) ( -0.5550962 ) 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 ) ( 0.5550962 ) 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 ) ( 0.5550962 ) 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 ) ( -0.5550962 ) 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 ) ( -0.5550962 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2251862), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4503724), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2251862), wk = 0.1200000 k( 6) = ( 0.0000000 0.2309401 -0.4503724), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2251862), wk = 0.1200000 k( 9) = ( 0.0000000 0.4618802 -0.4503724), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2251862), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4503724), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2251862), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4503724), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.1200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.1200000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 Dense grid: 106441 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 53399 G-vectors FFT dimensions: ( 48, 48, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 396, 96) NL pseudopotentials 0.63 Mb ( 198, 208) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2957) G-vector shells 0.01 Mb ( 1340) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 396, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.61 Mb ( 208, 2, 96) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.99969, renormalised to 80.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 36.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 8.5 secs total energy = -515.26177684 Ry Harris-Foulkes estimate = -516.19669554 Ry estimated scf accuracy < 1.31699944 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 3.0 total cpu time spent up to now is 13.4 secs total energy = -515.60111221 Ry Harris-Foulkes estimate = -516.10937748 Ry estimated scf accuracy < 0.99312944 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 2.1 total cpu time spent up to now is 17.4 secs total energy = -515.81131873 Ry Harris-Foulkes estimate = -515.81199281 Ry estimated scf accuracy < 0.00671530 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-06, avg # of iterations = 4.9 total cpu time spent up to now is 22.9 secs total energy = -515.81285060 Ry Harris-Foulkes estimate = -515.81290430 Ry estimated scf accuracy < 0.00015117 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 2.5 total cpu time spent up to now is 26.8 secs total energy = -515.81286684 Ry Harris-Foulkes estimate = -515.81286864 Ry estimated scf accuracy < 0.00001362 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.5 total cpu time spent up to now is 30.8 secs total energy = -515.81286738 Ry Harris-Foulkes estimate = -515.81286938 Ry estimated scf accuracy < 0.00000471 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-09, avg # of iterations = 2.0 total cpu time spent up to now is 34.5 secs total energy = -515.81286827 Ry Harris-Foulkes estimate = -515.81286829 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 3.0 total cpu time spent up to now is 38.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6645 PWs) bands (ev): -25.8538 -25.8538 -25.7463 -25.7463 -24.0161 -24.0161 -24.0117 -24.0117 -24.0055 -24.0055 -24.0011 -24.0011 -23.0399 -23.0399 -22.9511 -22.9511 -22.1838 -22.1838 -22.1335 -22.1335 -9.7018 -9.7018 -9.5805 -9.5805 -6.9952 -6.9952 -6.9915 -6.9915 -6.8260 -6.8260 -6.8219 -6.8219 -6.6318 -6.6318 -6.4729 -6.4729 -5.0391 -5.0391 -5.0245 -5.0245 -4.9471 -4.9471 -4.9347 -4.9347 -4.5920 -4.5920 -4.5557 -4.5557 -4.3948 -4.3948 -4.3682 -4.3682 -4.3642 -4.3642 -4.2674 -4.2674 -3.2576 -3.2576 -3.2009 -3.2009 -3.1043 -3.1043 -2.5619 -2.5619 -2.5215 -2.5215 -2.4990 -2.4990 -2.4588 -2.4588 -2.4337 -2.4337 -1.8150 -1.8150 -1.7912 -1.7912 -1.6403 -1.6403 -1.6116 -1.6116 6.0868 6.0868 8.3028 8.3028 9.8441 9.8441 9.8620 9.8620 9.8828 9.8828 9.9022 9.9022 11.0938 11.0939 11.6103 11.6104 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 0.0000 0.0000 0.0000 0.0000 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 0.2252 ( 6686 PWs) bands (ev): -25.8370 -25.8370 -25.7609 -25.7609 -24.0146 -24.0146 -24.0102 -24.0102 -24.0071 -24.0071 -24.0026 -24.0026 -23.0390 -23.0390 -22.9761 -22.9761 -22.1651 -22.1651 -22.1295 -22.1295 -9.6542 -9.6542 -9.5683 -9.5683 -6.9734 -6.9734 -6.9697 -6.9697 -6.8537 -6.8537 -6.8496 -6.8496 -6.7186 -6.7186 -6.6122 -6.6122 -5.0604 -5.0604 -5.0445 -5.0445 -5.0039 -5.0039 -4.9885 -4.9885 -4.5049 -4.5049 -4.4720 -4.4720 -4.3712 -4.3712 -4.3414 -4.3414 -4.2140 -4.2140 -4.1522 -4.1522 -3.2493 -3.2493 -3.2092 -3.2092 -3.0844 -3.0844 -2.6932 -2.6932 -2.5330 -2.5330 -2.5012 -2.5012 -2.4787 -2.4787 -2.4525 -2.4525 -1.7934 -1.7934 -1.7686 -1.7686 -1.6692 -1.6692 -1.6409 -1.6409 6.4194 6.4194 8.0426 8.0426 9.8569 9.8569 9.8751 9.8751 9.8842 9.8842 9.9035 9.9035 10.8236 10.8236 11.0447 11.0447 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4504 ( 6710 PWs) bands (ev): -25.7978 -25.7978 -25.7978 -25.7978 -24.0108 -24.0108 -24.0108 -24.0108 -24.0064 -24.0064 -24.0064 -24.0064 -23.0193 -23.0193 -23.0193 -23.0193 -22.1362 -22.1362 -22.1362 -22.1362 -9.5800 -9.5800 -9.5800 -9.5800 -6.9166 -6.9166 -6.9166 -6.9166 -6.9126 -6.9126 -6.9126 -6.9126 -6.7720 -6.7720 -6.7720 -6.7720 -5.0636 -5.0636 -5.0636 -5.0636 -5.0466 -5.0466 -5.0466 -5.0466 -4.3901 -4.3901 -4.3901 -4.3901 -4.3600 -4.3600 -4.3600 -4.3600 -4.0467 -4.0467 -4.0467 -4.0467 -3.2293 -3.2293 -3.2293 -3.2293 -2.9587 -2.9587 -2.9587 -2.9587 -2.5166 -2.5166 -2.5166 -2.5166 -2.4874 -2.4874 -2.4874 -2.4874 -1.7349 -1.7349 -1.7349 -1.7349 -1.7081 -1.7081 -1.7081 -1.7081 7.2404 7.2404 7.2404 7.2404 9.8777 9.8777 9.8777 9.8777 9.8966 9.8966 9.8966 9.8966 10.8104 10.8104 10.8104 10.8104 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 6665 PWs) bands (ev): -25.8381 -25.8381 -25.7482 -25.7482 -24.0321 -24.0321 -24.0172 -24.0172 -24.0133 -24.0133 -24.0017 -24.0017 -23.0325 -23.0325 -22.9585 -22.9585 -22.1739 -22.1739 -22.1320 -22.1320 -9.6301 -9.6301 -9.5289 -9.5289 -7.0252 -7.0252 -6.9493 -6.9493 -6.9164 -6.9164 -6.7933 -6.7933 -6.6148 -6.6148 -6.4820 -6.4820 -5.1351 -5.1351 -5.1285 -5.1285 -4.8808 -4.8808 -4.8411 -4.8411 -4.7628 -4.7628 -4.5917 -4.5917 -4.4735 -4.4735 -4.3762 -4.3762 -4.2040 -4.2040 -4.1869 -4.1869 -3.3170 -3.3170 -3.2874 -3.2874 -3.0193 -3.0193 -2.5950 -2.5950 -2.5670 -2.5670 -2.5147 -2.5147 -2.4293 -2.4293 -2.4074 -2.4074 -1.8045 -1.8045 -1.7805 -1.7805 -1.6640 -1.6640 -1.6301 -1.6301 6.4430 6.4430 8.3622 8.3622 9.7323 9.7323 9.8186 9.8186 9.8702 9.8702 9.9933 9.9933 11.1787 11.1787 11.7736 11.7736 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 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2252 ( 6660 PWs) bands (ev): -25.8237 -25.8237 -25.7599 -25.7599 -24.0297 -24.0297 -24.0182 -24.0182 -24.0130 -24.0130 -24.0037 -24.0037 -23.0339 -23.0339 -22.9815 -22.9815 -22.1564 -22.1564 -22.1267 -22.1267 -9.5838 -9.5838 -9.5121 -9.5121 -7.0116 -7.0116 -6.9373 -6.9373 -6.9282 -6.9282 -6.8178 -6.8178 -6.7039 -6.7039 -6.6187 -6.6187 -5.1254 -5.1254 -5.1199 -5.1199 -4.9677 -4.9677 -4.9459 -4.9459 -4.6464 -4.6464 -4.4913 -4.4913 -4.4539 -4.4539 -4.3593 -4.3593 -4.0992 -4.0992 -4.0815 -4.0815 -3.3084 -3.3084 -3.2871 -3.2871 -3.0097 -3.0097 -2.7224 -2.7224 -2.5315 -2.5315 -2.5085 -2.5085 -2.4360 -2.4360 -2.4266 -2.4266 -1.7952 -1.7952 -1.7676 -1.7676 -1.6930 -1.6930 -1.6582 -1.6582 6.7462 6.7462 8.1738 8.1738 9.7261 9.7261 9.7978 9.7978 9.8938 9.8938 9.9816 9.9816 11.0902 11.0902 11.1635 11.1635 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.4504 ( 6664 PWs) bands (ev): -25.7904 -25.7904 -25.7904 -25.7904 -24.0239 -24.0239 -24.0239 -24.0239 -24.0086 -24.0086 -24.0086 -24.0086 -23.0195 -23.0195 -23.0195 -23.0195 -22.1304 -22.1304 -22.1304 -22.1304 -9.5149 -9.5149 -9.5149 -9.5149 -6.9794 -6.9794 -6.9794 -6.9794 -6.8749 -6.8749 -6.8749 -6.8749 -6.7664 -6.7664 -6.7664 -6.7664 -5.0779 -5.0779 -5.0779 -5.0779 -5.0619 -5.0619 -5.0619 -5.0619 -4.5017 -4.5017 -4.5017 -4.5017 -4.3807 -4.3807 -4.3807 -4.3807 -3.9796 -3.9796 -3.9796 -3.9796 -3.2930 -3.2930 -3.2930 -3.2930 -2.9226 -2.9226 -2.9226 -2.9226 -2.4910 -2.4910 -2.4910 -2.4910 -2.4619 -2.4619 -2.4619 -2.4619 -1.7545 -1.7545 -1.7545 -1.7545 -1.7194 -1.7194 -1.7194 -1.7194 7.4900 7.4900 7.4900 7.4900 9.7627 9.7627 9.7627 9.7627 9.9439 9.9439 9.9439 9.9439 11.0006 11.0006 11.0006 11.0006 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 6662 PWs) bands (ev): -25.8056 -25.8056 -25.7579 -25.7579 -24.0595 -24.0595 -24.0348 -24.0348 -24.0181 -24.0181 -24.0002 -24.0002 -23.0152 -23.0152 -22.9759 -22.9759 -22.1553 -22.1553 -22.1325 -22.1325 -9.4993 -9.4993 -9.4438 -9.4438 -7.1082 -7.1082 -7.0553 -7.0553 -6.8726 -6.8726 -6.7433 -6.7433 -6.5779 -6.5779 -6.5058 -6.5058 -5.2424 -5.2424 -5.2087 -5.2087 -4.8504 -4.8504 -4.8345 -4.8345 -4.7562 -4.7562 -4.6739 -4.6739 -4.6254 -4.6254 -4.3778 -4.3778 -4.0948 -4.0948 -4.0672 -4.0672 -3.4178 -3.4178 -3.4064 -3.4064 -2.8646 -2.8646 -2.6687 -2.6687 -2.6301 -2.6301 -2.5138 -2.5138 -2.4231 -2.4231 -2.3652 -2.3652 -1.7795 -1.7795 -1.7572 -1.7572 -1.7209 -1.7209 -1.6587 -1.6587 7.2839 7.2839 8.2066 8.2066 9.5494 9.5494 9.6788 9.6788 9.9332 9.9332 10.1131 10.1131 11.2577 11.2577 11.8858 11.8858 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2252 ( 6671 PWs) bands (ev): -25.7970 -25.7970 -25.7631 -25.7631 -24.0563 -24.0563 -24.0388 -24.0388 -24.0156 -24.0156 -24.0029 -24.0029 -23.0218 -23.0218 -22.9940 -22.9940 -22.1405 -22.1405 -22.1243 -22.1243 -9.4566 -9.4566 -9.4171 -9.4171 -7.1035 -7.1035 -7.0652 -7.0652 -6.8534 -6.8534 -6.7616 -6.7616 -6.6824 -6.6824 -6.6353 -6.6353 -5.1982 -5.1982 -5.1852 -5.1852 -4.9309 -4.9309 -4.9202 -4.9202 -4.7623 -4.7623 -4.6493 -4.6493 -4.4950 -4.4950 -4.3721 -4.3721 -4.0083 -4.0083 -3.9854 -3.9854 -3.4066 -3.4066 -3.3952 -3.3952 -2.8945 -2.8945 -2.7393 -2.7393 -2.5604 -2.5604 -2.4947 -2.4947 -2.4045 -2.4045 -2.3846 -2.3846 -1.7904 -1.7904 -1.7605 -1.7605 -1.7468 -1.7468 -1.6826 -1.6826 7.5151 7.5151 8.2423 8.2423 9.4750 9.4750 9.6101 9.6101 9.9640 9.9640 10.0918 10.0918 11.3156 11.3156 11.6466 11.6466 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4504 ( 6690 PWs) bands (ev): -25.7783 -25.7783 -25.7783 -25.7783 -24.0479 -24.0479 -24.0479 -24.0479 -24.0092 -24.0092 -24.0092 -24.0092 -23.0200 -23.0200 -23.0200 -23.0200 -22.1212 -22.1212 -22.1212 -22.1212 -9.4004 -9.4004 -9.4004 -9.4004 -7.0890 -7.0890 -7.0890 -7.0890 -6.8071 -6.8071 -6.8071 -6.8071 -6.7674 -6.7674 -6.7674 -6.7674 -5.0957 -5.0957 -5.0957 -5.0957 -5.0750 -5.0750 -5.0750 -5.0750 -4.6726 -4.6726 -4.6726 -4.6726 -4.3953 -4.3953 -4.3953 -4.3953 -3.9062 -3.9062 -3.9062 -3.9062 -3.3895 -3.3895 -3.3895 -3.3895 -2.8708 -2.8708 -2.8708 -2.8708 -2.4532 -2.4532 -2.4532 -2.4532 -2.4241 -2.4241 -2.4241 -2.4241 -1.7948 -1.7948 -1.7948 -1.7948 -1.7295 -1.7295 -1.7295 -1.7295 8.0182 8.0182 8.0182 8.0182 9.4517 9.4517 9.4517 9.4517 10.0326 10.0326 10.0326 10.0326 11.3926 11.3926 11.3926 11.3926 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 6652 PWs) bands (ev): -25.8132 -25.8132 -25.7547 -25.7547 -24.0553 -24.0553 -24.0313 -24.0313 -24.0129 -24.0129 -24.0040 -24.0040 -23.0195 -23.0195 -22.9716 -22.9716 -22.1592 -22.1592 -22.1320 -22.1320 -9.5259 -9.5259 -9.4597 -9.4597 -7.0887 -7.0887 -7.0560 -7.0560 -6.8324 -6.8324 -6.7843 -6.7843 -6.5865 -6.5865 -6.4997 -6.4997 -5.2810 -5.2810 -5.1065 -5.1065 -4.8988 -4.8988 -4.8389 -4.8389 -4.7460 -4.7460 -4.6367 -4.6367 -4.6092 -4.6092 -4.3806 -4.3806 -4.1139 -4.1139 -4.0860 -4.0860 -3.4010 -3.4010 -3.3914 -3.3914 -2.8962 -2.8962 -2.6401 -2.6401 -2.6148 -2.6148 -2.5188 -2.5188 -2.4270 -2.4270 -2.3757 -2.3757 -1.7917 -1.7917 -1.7639 -1.7639 -1.6951 -1.6951 -1.6580 -1.6580 7.0496 7.0496 8.3584 8.3584 9.6056 9.6056 9.6632 9.6632 9.9594 9.9594 9.9961 9.9961 11.2717 11.2717 12.0120 12.0120 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.2252 ( 6655 PWs) bands (ev): -25.8031 -25.8031 -25.7616 -25.7616 -24.0516 -24.0516 -24.0343 -24.0343 -24.0126 -24.0126 -24.0057 -24.0057 -23.0248 -23.0248 -22.9909 -22.9909 -22.1437 -22.1437 -22.1244 -22.1244 -9.4822 -9.4822 -9.4353 -9.4353 -7.0817 -7.0817 -7.0581 -7.0581 -6.8349 -6.8349 -6.7991 -6.7991 -6.6829 -6.6829 -6.6285 -6.6285 -5.2368 -5.2368 -5.1015 -5.1015 -4.9703 -4.9703 -4.9145 -4.9145 -4.7414 -4.7414 -4.5906 -4.5906 -4.5053 -4.5053 -4.3755 -4.3755 -4.0274 -4.0274 -4.0001 -4.0001 -3.3889 -3.3889 -3.3804 -3.3804 -2.9099 -2.9099 -2.7444 -2.7444 -2.5530 -2.5530 -2.4894 -2.4894 -2.4116 -2.4116 -2.3946 -2.3946 -1.7925 -1.7925 -1.7697 -1.7697 -1.7216 -1.7216 -1.6840 -1.6840 7.3034 7.3034 8.3137 8.3137 9.5712 9.5712 9.6604 9.6604 9.9473 9.9473 9.9520 9.9520 11.3256 11.3256 11.5121 11.5121 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.4504 ( 6658 PWs) bands (ev): -25.7807 -25.7807 -25.7807 -25.7807 -24.0443 -24.0443 -24.0412 -24.0412 -24.0112 -24.0112 -24.0082 -24.0082 -23.0199 -23.0199 -23.0199 -23.0199 -22.1229 -22.1229 -22.1229 -22.1229 -9.4231 -9.4231 -9.4228 -9.4228 -7.0687 -7.0687 -7.0685 -7.0685 -6.8380 -6.8380 -6.8364 -6.8364 -6.7496 -6.7496 -6.7486 -6.7486 -5.1137 -5.1137 -5.1042 -5.1042 -5.0636 -5.0636 -5.0524 -5.0524 -4.6326 -4.6326 -4.6167 -4.6167 -4.4122 -4.4122 -4.3984 -4.3984 -3.9232 -3.9232 -3.9192 -3.9192 -3.3744 -3.3744 -3.3700 -3.3700 -2.8807 -2.8807 -2.8795 -2.8795 -2.4748 -2.4748 -2.4470 -2.4470 -2.4433 -2.4433 -2.4166 -2.4166 -1.7850 -1.7850 -1.7765 -1.7765 -1.7376 -1.7376 -1.7296 -1.7296 7.8969 7.8969 7.8970 7.8970 9.6009 9.6009 9.6057 9.6057 9.9229 9.9229 9.9233 9.9233 11.3160 11.3160 11.3193 11.3193 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 6692 PWs) bands (ev): -25.7892 -25.7892 -25.7672 -25.7672 -24.0702 -24.0702 -24.0384 -24.0384 -24.0147 -24.0147 -24.0046 -24.0046 -23.0047 -23.0047 -22.9864 -22.9864 -22.1466 -22.1466 -22.1357 -22.1357 -9.4483 -9.4483 -9.4218 -9.4218 -7.1772 -7.1772 -7.0858 -7.0858 -6.8030 -6.8030 -6.7517 -6.7517 -6.5568 -6.5568 -6.5229 -6.5229 -5.3480 -5.3480 -5.0902 -5.0902 -4.9172 -4.9172 -4.8080 -4.8080 -4.7381 -4.7381 -4.7038 -4.7038 -4.6696 -4.6696 -4.3845 -4.3845 -4.0589 -4.0589 -4.0490 -4.0490 -3.4596 -3.4596 -3.4514 -3.4514 -2.7884 -2.7884 -2.6819 -2.6819 -2.6550 -2.6550 -2.5057 -2.5057 -2.4441 -2.4441 -2.3586 -2.3586 -1.7924 -1.7924 -1.7366 -1.7366 -1.7187 -1.7187 -1.6807 -1.6807 7.7536 7.7536 8.0791 8.0791 9.4714 9.4714 9.5471 9.5471 9.9528 9.9528 10.0384 10.0384 11.2924 11.2924 11.9874 11.9874 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.2252 ( 6671 PWs) bands (ev): -25.7842 -25.7842 -25.7685 -25.7685 -24.0657 -24.0657 -24.0430 -24.0430 -24.0138 -24.0138 -24.0062 -24.0062 -23.0145 -23.0145 -23.0015 -23.0015 -22.1334 -22.1334 -22.1257 -22.1257 -9.4086 -9.4086 -9.3897 -9.3897 -7.1635 -7.1635 -7.0985 -7.0985 -6.8055 -6.8055 -6.7721 -6.7721 -6.6584 -6.6584 -6.6389 -6.6389 -5.2938 -5.2938 -5.0800 -5.0800 -4.9586 -4.9586 -4.9168 -4.9168 -4.7534 -4.7534 -4.6995 -4.6995 -4.5190 -4.5190 -4.3905 -4.3905 -3.9813 -3.9813 -3.9739 -3.9739 -3.4424 -3.4424 -3.4330 -3.4330 -2.8375 -2.8375 -2.7579 -2.7579 -2.5767 -2.5767 -2.4662 -2.4662 -2.4092 -2.4092 -2.3768 -2.3768 -1.7962 -1.7962 -1.7608 -1.7608 -1.7389 -1.7389 -1.7048 -1.7048 7.9400 7.9400 8.1941 8.1941 9.4673 9.4673 9.5008 9.5008 9.9205 9.9205 9.9535 9.9535 11.3832 11.3832 11.8855 11.8855 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.4504 ( 6690 PWs) bands (ev): -25.7745 -25.7745 -25.7745 -25.7745 -24.0563 -24.0563 -24.0526 -24.0526 -24.0123 -24.0123 -24.0086 -24.0086 -23.0201 -23.0201 -23.0201 -23.0201 -22.1183 -22.1183 -22.1183 -22.1183 -9.3616 -9.3616 -9.3612 -9.3612 -7.1311 -7.1311 -7.1310 -7.1310 -6.8304 -6.8304 -6.8282 -6.8282 -6.7223 -6.7223 -6.7209 -6.7209 -5.1441 -5.1441 -5.1357 -5.1357 -5.0382 -5.0382 -5.0260 -5.0260 -4.7058 -4.7058 -4.6832 -4.6832 -4.4354 -4.4354 -4.4169 -4.4169 -3.8980 -3.8980 -3.8913 -3.8913 -3.4224 -3.4224 -3.4148 -3.4148 -2.8565 -2.8565 -2.8546 -2.8546 -2.4656 -2.4656 -2.4365 -2.4365 -2.4174 -2.4174 -2.3899 -2.3899 -1.8011 -1.8011 -1.7881 -1.7881 -1.7511 -1.7511 -1.7385 -1.7385 8.2522 8.2522 8.2532 8.2532 9.4180 9.4180 9.4285 9.4285 9.8680 9.8680 9.8699 9.8699 11.6550 11.6550 11.6598 11.6598 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 0.0000 0.0000 0.0000 0.0000 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 2.5591 ev ! total energy = -515.81286829 Ry Harris-Foulkes estimate = -515.81286829 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -347.88354896 Ry hartree contribution = 212.67075253 Ry xc contribution = -105.52444405 Ry ewald contribution = -275.07562782 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file PF5.save init_run : 1.34s CPU 1.47s WALL ( 1 calls) electrons : 35.30s CPU 35.93s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.09s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 30.42s CPU 30.87s WALL ( 8 calls) sum_band : 4.28s CPU 4.35s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.54s CPU 0.56s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 255 calls) cegterg : 29.49s CPU 29.76s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.43s WALL ( 120 calls) addusdens : 0.38s CPU 0.39s WALL ( 8 calls) Called by *egterg: h_psi : 17.61s CPU 17.80s WALL ( 505 calls) s_psi : 1.70s CPU 1.63s WALL ( 505 calls) g_psi : 0.04s CPU 0.05s WALL ( 370 calls) cdiaghg : 7.24s CPU 7.33s WALL ( 490 calls) cegterg:over : 1.32s CPU 1.36s WALL ( 370 calls) cegterg:upda : 1.04s CPU 1.05s WALL ( 370 calls) cegterg:last : 0.41s CPU 0.40s WALL ( 120 calls) cdiaghg:chol : 0.40s CPU 0.44s WALL ( 490 calls) cdiaghg:inve : 0.30s CPU 0.33s WALL ( 490 calls) cdiaghg:para : 0.56s CPU 0.58s WALL ( 980 calls) Called by h_psi: h_psi:vloc : 14.62s CPU 14.81s WALL ( 505 calls) h_psi:vnl : 2.92s CPU 2.93s WALL ( 505 calls) add_vuspsi : 1.41s CPU 1.42s WALL ( 505 calls) General routines calbec : 2.08s CPU 2.04s WALL ( 625 calls) fft : 0.09s CPU 0.09s WALL ( 263 calls) ffts : 0.01s CPU 0.02s WALL ( 68 calls) fftw : 16.04s CPU 16.34s WALL ( 151588 calls) interpolate : 0.04s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 5.54s CPU 5.67s WALL ( 151919 calls) PWSCF : 39.34s CPU 41.70s WALL This run was terminated on: 17:59: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=