Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29:20 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 10 3 657 282 45 Max 18 11 4 666 304 51 Sum 847 499 151 31719 14053 2333 bravais-lattice index = 14 lattice parameter (alat) = 6.1405 a.u. unit-cell volume = 321.2089 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.140476 celldm(2)= 1.000000 celldm(3)= 1.601957 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 1.601957 ) 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 0.624236 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) ( 0.8009786 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8009786 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8009786 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8009786 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 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 ) ( 0.8009786 ) isym = 10 inv. 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 ) ( 0.8009786 ) isym = 11 inv. 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 inv. 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 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1248473), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2496945), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1248473), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2496945), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1248473), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2496945), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1248473), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2496945), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1248473), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2496945), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1248473), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2496945), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1248473), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2496945), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1248473), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2496945), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1248473), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2496945), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1248473), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2496945), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1248473), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2496945), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1248473), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2496945), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 31719 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 14053 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 76, 44) NL pseudopotentials 0.06 Mb ( 38, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 664) G-vector shells 0.00 Mb ( 341) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 76, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.99316, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 53.1 secs per-process dynamical memory: 28.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 61.8 secs total energy = -361.46230130 Ry Harris-Foulkes estimate = -361.76280496 Ry estimated scf accuracy < 0.73334743 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 2.9 total cpu time spent up to now is 66.5 secs total energy = -361.58384780 Ry Harris-Foulkes estimate = -361.59109701 Ry estimated scf accuracy < 0.03427520 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.52E-05, avg # of iterations = 4.1 total cpu time spent up to now is 72.4 secs total energy = -361.59169991 Ry Harris-Foulkes estimate = -361.59318801 Ry estimated scf accuracy < 0.01040620 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 1.2 total cpu time spent up to now is 75.9 secs total energy = -361.59210546 Ry Harris-Foulkes estimate = -361.59220876 Ry estimated scf accuracy < 0.00188428 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-06, avg # of iterations = 3.1 total cpu time spent up to now is 79.9 secs total energy = -361.59213339 Ry Harris-Foulkes estimate = -361.59225666 Ry estimated scf accuracy < 0.00016562 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.60E-07, avg # of iterations = 3.2 total cpu time spent up to now is 85.7 secs total energy = -361.59222936 Ry Harris-Foulkes estimate = -361.59229036 Ry estimated scf accuracy < 0.00012623 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-07, avg # of iterations = 3.0 total cpu time spent up to now is 90.1 secs total energy = -361.59226488 Ry Harris-Foulkes estimate = -361.59226479 Ry estimated scf accuracy < 0.00000926 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 3.1 total cpu time spent up to now is 94.5 secs total energy = -361.59226427 Ry Harris-Foulkes estimate = -361.59226676 Ry estimated scf accuracy < 0.00000493 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 99.1 secs total energy = -361.59226569 Ry Harris-Foulkes estimate = -361.59226586 Ry estimated scf accuracy < 0.00000056 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 2.1 total cpu time spent up to now is 102.8 secs total energy = -361.59226569 Ry Harris-Foulkes estimate = -361.59226575 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 3.0 total cpu time spent up to now is 107.7 secs total energy = -361.59226576 Ry Harris-Foulkes estimate = -361.59226577 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.90E-11, avg # of iterations = 1.1 total cpu time spent up to now is 110.9 secs total energy = -361.59226576 Ry Harris-Foulkes estimate = -361.59226576 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-11, avg # of iterations = 3.0 total cpu time spent up to now is 115.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1785 PWs) bands (ev): -10.8143 -10.8143 -10.0847 -10.0847 1.5076 1.5076 1.5750 1.5750 1.6668 1.6668 1.6698 1.6698 1.7088 1.7088 1.8525 1.8525 2.7855 2.7855 2.7987 2.7987 2.8669 2.8669 3.0782 3.0782 3.3479 3.3479 6.4673 6.4673 6.5259 6.5259 7.1870 7.1870 7.2681 7.2681 7.3020 7.3020 8.0706 8.0706 12.4795 12.4795 15.5204 15.5204 20.0512 20.0512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1248 ( 1749 PWs) bands (ev): -10.7480 -10.7480 -10.1579 -10.1579 1.5151 1.5151 1.5158 1.5158 1.5424 1.5424 1.6464 1.6464 1.6794 1.6794 1.8206 1.8206 2.8085 2.8085 2.8318 2.8318 2.9061 2.9061 3.0579 3.0579 3.7329 3.7329 6.4845 6.4845 6.5464 6.5464 6.6004 6.6004 7.1944 7.1944 7.2275 7.2275 8.9072 8.9072 12.1534 12.1534 15.8156 15.8156 19.9881 19.9881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2497 ( 1762 PWs) bands (ev): -10.5713 -10.5713 -10.3459 -10.3459 1.3793 1.3793 1.4269 1.4269 1.5438 1.5438 1.5934 1.5934 1.6897 1.6897 1.7501 1.7501 2.8599 2.8599 2.9035 2.9035 2.9109 2.9109 2.9971 2.9971 4.5884 4.5884 5.5420 5.5420 6.7508 6.7508 6.7953 6.7953 6.9984 6.9984 7.0351 7.0351 10.1334 10.1334 11.2945 11.2945 16.7035 16.7035 18.1945 18.1945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1763 PWs) bands (ev): -10.7471 -10.7470 -10.0568 -10.0539 1.4699 1.4701 1.5633 1.6182 1.6827 1.6872 1.7197 1.7365 1.7770 1.7782 1.8739 1.8892 2.7547 2.7550 2.7682 2.8046 2.8953 2.9187 3.1049 3.1061 3.3305 3.3461 6.0483 6.0540 6.3315 6.3338 6.5836 6.5987 7.0962 7.1172 7.1901 7.2017 8.9267 8.9292 12.9761 12.9875 15.5122 15.5131 18.9508 18.9602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1248 ( 1758 PWs) bands (ev): -10.6837 -10.6836 -10.1254 -10.1228 1.4371 1.4417 1.5174 1.5332 1.5773 1.6113 1.7025 1.7026 1.7130 1.7330 1.8510 1.8674 2.7798 2.7969 2.8070 2.8286 2.9142 2.9505 3.0695 3.0716 3.7572 3.7585 6.0972 6.1033 6.2493 6.2688 6.4161 6.4232 7.0164 7.0177 7.1096 7.1220 9.4373 9.4405 12.5978 12.6097 15.8143 15.8196 18.9907 19.0323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2497 ( 1756 PWs) bands (ev): -10.5156 -10.5147 -10.3023 -10.3005 1.3414 1.3485 1.3551 1.3705 1.5946 1.6078 1.6450 1.6491 1.7314 1.7324 1.7855 1.7964 2.8369 2.8736 2.8737 2.8892 2.9198 2.9459 2.9997 3.0012 4.6063 4.6145 5.4685 5.4773 6.4026 6.4185 6.6319 6.6398 6.7352 6.7464 6.8978 6.9091 10.5111 10.5197 11.6689 11.6802 16.6779 16.6948 18.0651 18.1120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1756 PWs) bands (ev): -10.5677 -10.5672 -9.9877 -9.9827 1.3369 1.3453 1.5951 1.6480 1.7317 1.7438 1.8331 1.8340 1.9813 2.0069 2.0469 2.0745 2.6550 2.7018 2.7625 2.8392 2.9431 2.9825 3.1768 3.2175 3.2843 3.3893 5.0630 5.0646 5.7400 5.7892 5.9097 5.9261 6.8353 6.8792 6.9460 6.9637 10.1991 10.2061 14.0407 14.0518 15.4676 15.4682 17.2597 17.2766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1248 ( 1743 PWs) bands (ev): -10.5128 -10.5127 -10.0436 -10.0392 1.2990 1.3039 1.5061 1.5169 1.6839 1.7270 1.8168 1.8194 1.8901 1.8947 1.9754 2.0109 2.7334 2.7434 2.7968 2.8549 2.9384 3.0023 3.1069 3.1148 3.8259 3.8375 5.1639 5.1664 5.5992 5.6420 6.0112 6.0261 6.7629 6.7903 6.8519 6.8683 10.4919 10.4929 13.5052 13.5193 15.7913 15.8011 17.3487 17.3768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2497 ( 1752 PWs) bands (ev): -10.3690 -10.3678 -10.1897 -10.1868 1.2360 1.2372 1.2874 1.2942 1.7041 1.7403 1.7690 1.7876 1.8439 1.8482 1.8988 1.9213 2.8216 2.8522 2.8655 2.8976 2.9262 2.9843 3.0148 3.0259 4.5615 4.5710 5.0749 5.0801 5.7471 5.7783 6.2742 6.2913 6.3684 6.3734 6.5957 6.6141 11.3148 11.3235 12.4329 12.4469 16.4852 16.5130 17.2402 17.2898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1744 PWs) bands (ev): -10.3398 -10.3385 -9.9232 -9.9178 1.2593 1.2762 1.5855 1.6114 1.8144 1.8147 1.9825 2.0095 2.1655 2.2080 2.3088 2.3833 2.5323 2.7688 2.8215 2.9074 2.9589 3.0541 3.2077 3.2414 3.3862 3.5521 4.1291 4.1693 4.9717 5.0443 5.4101 5.4273 6.4364 6.4924 6.6495 6.6678 11.5407 11.5520 14.8217 14.8240 15.2269 15.2278 16.0743 16.0844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1248 ( 1744 PWs) bands (ev): -10.2983 -10.2975 -9.9612 -9.9565 1.2166 1.2294 1.4717 1.4749 1.8015 1.8344 1.9493 1.9780 2.1013 2.1126 2.1752 2.2002 2.6926 2.7710 2.8501 2.9138 2.9477 3.0474 3.1576 3.1685 3.7763 3.8112 4.3365 4.3532 4.9547 5.0206 5.5391 5.5562 6.4577 6.5030 6.5452 6.5576 11.6490 11.6556 14.0996 14.1089 15.6674 15.6753 16.1528 16.1682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2497 ( 1746 PWs) bands (ev): -10.1912 -10.1904 -10.0625 -10.0596 1.1600 1.1659 1.2394 1.2407 1.8439 1.8877 1.9172 1.9458 2.0017 2.0104 2.0569 2.0807 2.8385 2.8405 2.8932 2.9231 2.9506 3.0248 3.0569 3.0808 4.1144 4.1212 4.3624 4.3707 5.5124 5.5361 5.8629 5.8801 6.2018 6.2260 6.2614 6.2637 12.1380 12.1414 13.0548 13.0645 16.0557 16.0702 16.2514 16.2736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1736 PWs) bands (ev): -10.1600 -10.1586 -9.9050 -9.9020 1.3131 1.3275 1.5436 1.5567 1.8431 1.8446 2.1553 2.1797 2.2929 2.2949 2.3502 2.3511 2.7244 2.8790 2.9088 2.9434 2.9789 3.0696 3.2121 3.2634 3.4496 3.4728 3.8335 3.8671 4.4869 4.5494 5.0578 5.0662 6.0670 6.1009 6.4475 6.4556 12.7570 12.7674 14.4017 14.4081 14.9328 14.9350 15.7757 15.7769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1248 ( 1742 PWs) bands (ev): -10.1326 -10.1316 -9.9261 -9.9235 1.2529 1.2635 1.4163 1.4196 1.8673 1.8779 2.0997 2.1269 2.2315 2.2329 2.2933 2.3010 2.7878 2.8761 2.9341 2.9591 2.9772 3.0511 3.1946 3.2339 3.4828 3.4869 3.8517 3.8546 4.8413 4.8765 5.2114 5.2190 6.1729 6.1997 6.3291 6.3356 12.6361 12.6432 14.0086 14.0143 15.2645 15.2679 15.8337 15.8362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2497 ( 1753 PWs) bands (ev): -10.0633 -10.0632 -9.9846 -9.9832 1.1617 1.1668 1.2096 1.2105 1.9525 1.9704 2.0490 2.0678 2.1474 2.1557 2.1821 2.1885 2.8713 2.8910 2.9152 2.9335 3.0537 3.0820 3.1334 3.1572 3.5950 3.5985 3.7322 3.7456 5.5626 5.5738 5.6142 5.6280 5.9944 6.0062 6.1476 6.1518 12.7125 12.7133 13.2992 13.3029 15.6339 15.6375 15.8371 15.8412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1745 PWs) bands (ev): -10.6237 -10.6233 -10.0079 -10.0033 1.3996 1.4101 1.5536 1.6451 1.6997 1.7305 1.7772 1.7825 1.9445 1.9572 1.9765 2.0017 2.7111 2.7162 2.7377 2.8177 2.9343 2.9686 3.1665 3.1737 3.3001 3.3651 5.4573 5.4764 5.7263 5.7340 6.1612 6.1996 6.9205 6.9652 6.9826 6.9941 9.8652 9.8702 13.7677 13.7802 15.5025 15.5031 17.7823 17.7970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1248 ( 1750 PWs) bands (ev): -10.5659 -10.5659 -10.0679 -10.0638 1.3561 1.3706 1.4920 1.5166 1.6477 1.6748 1.7704 1.7737 1.8233 1.8637 1.9358 1.9684 2.7551 2.7663 2.7794 2.8398 2.9360 2.9896 3.0921 3.1062 3.8071 3.8136 5.5727 5.5941 5.6412 5.6469 6.1390 6.1656 6.8395 6.8669 6.8904 6.9009 10.2090 10.2100 13.2830 13.2976 15.8156 15.8245 17.8476 17.8782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2497 ( 1755 PWs) bands (ev): -10.4142 -10.4131 -10.2239 -10.2212 1.2733 1.2852 1.3112 1.3159 1.6450 1.6666 1.7428 1.7494 1.7982 1.8079 1.8749 1.8910 2.8246 2.8563 2.8708 2.8873 2.9277 2.9719 3.0111 3.0176 4.6022 4.6134 5.2445 5.2521 5.9313 5.9553 6.3133 6.3335 6.4837 6.4897 6.6362 6.6540 11.1051 11.1149 12.2442 12.2587 16.5839 16.6120 17.5817 17.6439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1746 PWs) bands (ev): -10.4190 -10.4179 -9.9414 -9.9358 1.3328 1.3426 1.5546 1.6682 1.7224 1.8360 1.8631 1.9242 2.1011 2.1661 2.2323 2.2607 2.6111 2.7010 2.7580 2.8738 2.9585 3.0305 3.2109 3.2583 3.3468 3.5102 4.5796 4.6008 5.1025 5.1384 5.5062 5.5477 6.5860 6.6433 6.6561 6.6688 11.1470 11.1555 14.7084 14.7094 15.5273 15.5316 16.5428 16.5562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1248 ( 1749 PWs) bands (ev): -10.3723 -10.3718 -9.9860 -9.9810 1.2845 1.2968 1.4743 1.5293 1.7145 1.8013 1.8493 1.9091 1.9990 2.0574 2.0979 2.1435 2.7131 2.7468 2.8031 2.8819 2.9595 3.0355 3.1372 3.1653 3.8561 3.8814 4.7286 4.7515 5.0827 5.1288 5.5600 5.5927 6.4987 6.5355 6.6187 6.6415 11.3342 11.3379 14.0786 14.0888 15.8171 15.8271 16.6372 16.6580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2497 ( 1740 PWs) bands (ev): -10.2515 -10.2504 -10.1038 -10.1007 1.2118 1.2244 1.2766 1.2926 1.7406 1.7823 1.8415 1.8670 1.9292 1.9566 2.0215 2.0394 2.8282 2.8529 2.8763 2.9020 2.9535 3.0019 3.0469 3.0712 4.3683 4.3725 4.6933 4.6968 5.5448 5.5707 5.8280 5.8550 6.1932 6.2312 6.3202 6.3327 11.9678 11.9743 12.9847 12.9969 16.2944 16.3203 16.6840 16.7196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1742 PWs) bands (ev): -10.2096 -10.2077 -9.9047 -9.8998 1.3437 1.3674 1.5928 1.6801 1.7557 1.8822 2.0208 2.1056 2.2518 2.3120 2.3746 2.4257 2.5839 2.8285 2.8388 2.9318 2.9513 3.0953 3.2810 3.3277 3.3637 3.4657 4.0033 4.0687 4.6232 4.7008 4.9066 4.9360 6.1533 6.2112 6.3384 6.3763 12.4816 12.4925 14.9648 14.9729 15.1981 15.2050 15.8487 15.8538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1248 ( 1746 PWs) bands (ev): -10.1776 -10.1763 -9.9309 -9.9267 1.2901 1.3110 1.4801 1.5346 1.7834 1.8776 1.9863 2.0730 2.1787 2.1949 2.2579 2.2973 2.7154 2.8158 2.8835 2.9309 2.9823 3.0740 3.2083 3.2606 3.5786 3.5946 4.1348 4.1583 4.7937 4.8466 5.0842 5.1148 6.1505 6.1781 6.3128 6.3405 12.5000 12.5075 14.3725 14.3768 15.5786 15.5843 15.9118 15.9210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2497 ( 1747 PWs) bands (ev): -10.0964 -10.0960 -10.0024 -9.9999 1.2100 1.2289 1.2706 1.2958 1.8628 1.9200 1.9524 1.9963 2.0847 2.0966 2.1512 2.1671 2.8347 2.8651 2.9257 2.9548 2.9925 3.0416 3.1358 3.1633 3.8109 3.8194 4.0252 4.0378 5.3320 5.3553 5.6134 5.6273 5.8489 5.8808 6.2141 6.2226 12.7854 12.7868 13.5089 13.5147 15.8742 15.8817 15.9980 16.0118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1750 PWs) bands (ev): -10.1055 -10.1045 -9.9077 -9.9061 1.3792 1.4238 1.6498 1.6738 1.7768 1.8812 2.1197 2.1849 2.2861 2.3236 2.3768 2.4156 2.7757 2.8339 2.8937 2.9300 2.9339 3.0960 3.1514 3.1989 3.6028 3.6641 3.7498 3.8045 4.3548 4.3639 4.8769 4.9084 5.8738 5.9240 6.2154 6.2588 13.3840 13.3848 14.4568 14.4587 14.9521 14.9553 15.7794 15.7808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1248 ( 1749 PWs) bands (ev): -10.0833 -10.0825 -9.9230 -9.9216 1.3265 1.3565 1.4985 1.5144 1.8076 1.8903 2.0865 2.1495 2.2424 2.2861 2.2986 2.3427 2.8240 2.8354 2.9146 2.9633 2.9867 3.0785 3.1810 3.2164 3.5384 3.6002 3.7000 3.7405 4.6728 4.6731 5.1297 5.1601 5.9372 5.9785 6.1545 6.1927 13.1938 13.1947 14.2437 14.2453 15.2043 15.2062 15.8547 15.8563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2497 ( 1748 PWs) bands (ev): -10.0280 -10.0279 -9.9668 -9.9661 1.2352 1.2494 1.2798 1.2908 1.9094 1.9503 2.0396 2.0593 2.1872 2.2010 2.2040 2.2299 2.8357 2.8364 2.9720 3.0058 3.0437 3.0825 3.2250 3.2381 3.5348 3.5626 3.6115 3.6256 5.1752 5.1804 5.6555 5.6608 5.7420 5.7572 6.1561 6.1596 13.1768 13.1769 13.6718 13.6731 15.5773 15.5773 15.8378 15.8380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1747 PWs) bands (ev): -10.2295 -10.2275 -9.9051 -9.8995 1.4809 1.4936 1.5017 1.6086 1.8696 1.8899 1.9836 2.0076 2.2447 2.3231 2.3901 2.4088 2.5949 2.6871 2.7866 2.9231 2.9568 3.1016 3.2991 3.3176 3.3979 3.5259 4.3650 4.3722 4.4897 4.4932 4.7764 4.8171 6.1397 6.1900 6.2622 6.3051 12.4561 12.4653 14.9914 15.0000 15.8824 15.8875 15.9892 15.9960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1248 ( 1752 PWs) bands (ev): -10.1958 -10.1944 -9.9332 -9.9284 1.3953 1.4209 1.4793 1.5462 1.8264 1.8460 1.9434 1.9696 2.1302 2.1539 2.2318 2.2982 2.7144 2.7526 2.8536 2.9303 2.9872 3.0836 3.2221 3.2672 3.6951 3.7056 4.3813 4.3944 4.7986 4.8094 4.8501 4.8508 6.0069 6.0503 6.3336 6.3704 12.5445 12.5505 14.5901 14.5913 15.9285 15.9366 16.0624 16.0728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2497 ( 1741 PWs) bands (ev): -10.1099 -10.1094 -10.0099 -10.0071 1.2880 1.3015 1.3502 1.3608 1.8114 1.8212 1.8893 1.9091 2.0506 2.0668 2.1464 2.1578 2.8387 2.8542 2.9110 2.9559 2.9914 3.0387 3.1451 3.1743 3.9856 3.9897 4.2287 4.2358 5.1260 5.1599 5.4506 5.4630 5.7722 5.8131 6.2384 6.2472 12.9408 12.9423 13.7216 13.7268 16.1254 16.1437 16.2001 16.2194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1742 PWs) bands (ev): -10.0721 -10.0695 -9.9121 -9.9080 1.4746 1.5549 1.7134 1.8141 1.9657 1.9965 2.0201 2.0899 2.3362 2.3977 2.4710 2.5133 2.6587 2.7913 2.8426 2.8837 2.9142 3.0899 3.1475 3.1932 3.5299 3.5350 3.8674 3.9386 4.0586 4.0765 4.8615 4.9004 5.7041 5.7497 5.9096 5.9429 13.7799 13.7872 14.9950 15.0023 15.2808 15.2862 15.7595 15.7632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1248 ( 1750 PWs) bands (ev): -10.0531 -10.0511 -9.9235 -9.9201 1.4549 1.5209 1.6500 1.6763 1.8023 1.8902 2.0113 2.0908 2.2671 2.2946 2.3369 2.4029 2.7268 2.7773 2.8829 2.9542 2.9949 3.0922 3.2461 3.2792 3.4945 3.5271 3.9191 3.9295 4.1880 4.2092 5.1638 5.1874 5.6237 5.6551 6.0087 6.0371 13.7586 13.7646 14.8025 14.8117 15.4349 15.4448 15.8683 15.8729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2497 ( 1755 PWs) bands (ev): -10.0065 -10.0061 -9.9571 -9.9554 1.3876 1.4203 1.4388 1.4700 1.8055 1.8508 1.9392 1.9653 2.2017 2.2217 2.2518 2.2704 2.7699 2.7861 2.9444 2.9722 3.0934 3.1220 3.2984 3.3072 3.5944 3.6117 3.7794 3.7922 4.6455 4.6678 5.1646 5.1793 5.8215 5.8439 6.1347 6.1456 13.8935 13.8975 14.3531 14.3591 15.6972 15.7068 15.9804 15.9856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1767 PWs) bands (ev): -9.9707 -9.9641 -9.9623 -9.9623 1.5381 1.5381 1.8516 1.9444 1.9444 2.0166 2.2767 2.2767 2.4792 2.5367 2.5367 2.6737 2.6737 2.6793 2.8346 2.8423 2.8423 2.9344 2.9344 2.9532 3.5251 3.5251 3.7491 3.7662 3.7662 3.8524 5.3389 5.3686 5.3686 5.4400 5.5287 5.5287 14.9538 14.9539 14.9733 14.9733 15.0339 15.0339 15.4278 15.4278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1248 ( 1743 PWs) bands (ev): -9.9662 -9.9609 -9.9584 -9.9584 1.5699 1.5699 1.7466 1.8141 1.8141 1.8470 2.1355 2.1355 2.3717 2.4379 2.4379 2.4800 2.6359 2.6359 2.9278 2.9278 3.0510 3.0548 3.0548 3.1770 3.6708 3.6708 3.6937 3.7900 3.8048 3.8048 5.3335 5.3335 5.5908 5.6200 5.6200 5.6709 15.0100 15.0121 15.0317 15.0317 15.1082 15.1082 15.4140 15.4140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2497 ( 1740 PWs) bands (ev): -9.9584 -9.9564 -9.9523 -9.9523 1.5639 1.5639 1.5761 1.6005 1.7181 1.7181 1.9113 1.9113 2.3279 2.3534 2.3617 2.3617 2.6447 2.6447 2.9257 2.9257 3.2212 3.2212 3.2858 3.3568 3.6142 3.6348 3.6348 3.6735 4.2872 4.2872 4.8678 4.8678 5.9914 5.9924 5.9924 6.0214 15.1959 15.2013 15.2200 15.2200 15.2552 15.2552 15.3631 15.3631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7587 ev ! total energy = -361.59226576 Ry Harris-Foulkes estimate = -361.59226576 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -151.48464201 Ry hartree contribution = 117.21976280 Ry xc contribution = -109.57810585 Ry ewald contribution = -217.74928070 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file ZnO.save init_run : 4.07s CPU 22.68s WALL ( 1 calls) electrons : 59.04s CPU 62.50s WALL ( 1 calls) Called by init_run: wfcinit : 1.34s CPU 2.40s WALL ( 1 calls) potinit : 0.42s CPU 2.72s WALL ( 1 calls) Called by electrons: c_bands : 50.16s CPU 50.87s WALL ( 13 calls) sum_band : 6.85s CPU 7.39s WALL ( 13 calls) v_of_rho : 0.24s CPU 1.58s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.23s CPU 1.09s WALL ( 14 calls) newd : 1.52s CPU 1.90s WALL ( 14 calls) mix_rho : 0.20s CPU 1.35s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.11s WALL ( 972 calls) cegterg : 48.46s CPU 48.69s WALL ( 468 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.96s WALL ( 468 calls) addusdens : 0.35s CPU 0.36s WALL ( 13 calls) Called by *egterg: h_psi : 23.18s CPU 24.33s WALL ( 1811 calls) s_psi : 2.58s CPU 2.83s WALL ( 1811 calls) g_psi : 0.02s CPU 0.04s WALL ( 1307 calls) cdiaghg : 14.17s CPU 14.18s WALL ( 1775 calls) cegterg:over : 4.13s CPU 3.67s WALL ( 1307 calls) cegterg:upda : 0.16s CPU 0.43s WALL ( 1307 calls) cegterg:last : 0.08s CPU 0.21s WALL ( 468 calls) Called by h_psi: h_psi:vloc : 17.69s CPU 18.30s WALL ( 1811 calls) h_psi:vnl : 5.47s CPU 5.98s WALL ( 1811 calls) add_vuspsi : 1.33s CPU 1.95s WALL ( 1811 calls) General routines calbec : 5.66s CPU 5.21s WALL ( 2279 calls) fft : 0.53s CPU 1.89s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 20.52s CPU 20.77s WALL ( 249592 calls) interpolate : 0.10s CPU 0.43s WALL ( 108 calls) Parallel routines fft_scatter : 15.51s CPU 15.42s WALL ( 250118 calls) PWSCF : 1m 8.52s CPU 2m 3.65s WALL This run was terminated on: 17:31:20 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=