Program PWSCF v.5.1.1 starts on 31Jul2015 at 3:54:54 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 3 657 280 45 Max 18 11 4 666 304 51 Sum 847 499 151 31731 14077 2333 bravais-lattice index = 14 lattice parameter (alat) = 6.1467 a.u. unit-cell volume = 321.6267 (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)= 6.146712 celldm(2)= 1.000000 celldm(3)= 1.599164 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 1.599164 ) 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 0.625327 ) 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 ) ( -0.7995819 ) 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 ) ( -0.7995819 ) 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 ) ( -0.7995819 ) 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 ) ( -0.7995819 ) 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 ) ( -0.7995819 ) 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 ) ( -0.7995819 ) 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 0.1250654), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2501307), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1250654), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2501307), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1250654), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2501307), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1250654), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2501307), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1250654), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2501307), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1250654), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2501307), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1250654), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2501307), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1250654), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2501307), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1250654), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2501307), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1250654), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2501307), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1250654), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2501307), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1250654), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2501307), 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: 31731 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 14077 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 80, 44) NL pseudopotentials 0.06 Mb ( 40, 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 0.21 Mb ( 80, 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 39.3 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 46.1 secs total energy = -361.46179914 Ry Harris-Foulkes estimate = -361.76233791 Ry estimated scf accuracy < 0.73337831 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 2.8 total cpu time spent up to now is 50.7 secs total energy = -361.58287921 Ry Harris-Foulkes estimate = -361.59038413 Ry estimated scf accuracy < 0.03474140 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.65E-05, avg # of iterations = 4.0 total cpu time spent up to now is 56.8 secs total energy = -361.59166320 Ry Harris-Foulkes estimate = -361.59336134 Ry estimated scf accuracy < 0.01065737 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 1.1 total cpu time spent up to now is 60.0 secs total energy = -361.59218474 Ry Harris-Foulkes estimate = -361.59234421 Ry estimated scf accuracy < 0.00197887 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.50E-06, avg # of iterations = 3.1 total cpu time spent up to now is 64.2 secs total energy = -361.59226865 Ry Harris-Foulkes estimate = -361.59244005 Ry estimated scf accuracy < 0.00026504 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.36E-07, avg # of iterations = 3.4 total cpu time spent up to now is 69.4 secs total energy = -361.59235462 Ry Harris-Foulkes estimate = -361.59239288 Ry estimated scf accuracy < 0.00008693 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-07, avg # of iterations = 2.7 total cpu time spent up to now is 73.3 secs total energy = -361.59237409 Ry Harris-Foulkes estimate = -361.59237192 Ry estimated scf accuracy < 0.00000214 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.95E-09, avg # of iterations = 3.9 total cpu time spent up to now is 80.0 secs total energy = -361.59237887 Ry Harris-Foulkes estimate = -361.59238002 Ry estimated scf accuracy < 0.00000466 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.95E-09, avg # of iterations = 1.0 total cpu time spent up to now is 83.2 secs total energy = -361.59237843 Ry Harris-Foulkes estimate = -361.59237902 Ry estimated scf accuracy < 0.00000168 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.66E-09, avg # of iterations = 3.0 total cpu time spent up to now is 87.7 secs total energy = -361.59237886 Ry Harris-Foulkes estimate = -361.59237886 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-11, avg # of iterations = 3.7 total cpu time spent up to now is 94.0 secs total energy = -361.59237885 Ry Harris-Foulkes estimate = -361.59237887 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-11, avg # of iterations = 3.4 total cpu time spent up to now is 98.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1785 PWs) bands (ev): -10.8230 -10.8230 -10.0934 -10.0934 1.4914 1.4914 1.5638 1.5638 1.6511 1.6511 1.6665 1.6665 1.6999 1.6999 1.8337 1.8337 2.7676 2.7676 2.7818 2.7818 2.8498 2.8498 3.0607 3.0607 3.3328 3.3328 6.4509 6.4509 6.5097 6.5097 7.1653 7.1653 7.2477 7.2477 7.2819 7.2819 8.0506 8.0506 12.4457 12.4457 15.5089 15.5089 20.0088 20.0090 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 0.1251 ( 1749 PWs) bands (ev): -10.7567 -10.7567 -10.1665 -10.1665 1.4993 1.4993 1.5123 1.5123 1.5343 1.5343 1.6279 1.6279 1.6668 1.6668 1.8021 1.8021 2.7907 2.7907 2.8149 2.8149 2.8888 2.8888 3.0405 3.0405 3.7194 3.7194 6.4645 6.4645 6.5296 6.5296 6.5839 6.5839 7.1744 7.1744 7.2079 7.2079 8.8871 8.8871 12.1246 12.1246 15.7998 15.7998 19.9575 19.9575 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 0.2501 ( 1762 PWs) bands (ev): -10.5799 -10.5799 -10.3545 -10.3545 1.3743 1.3743 1.4212 1.4212 1.5267 1.5267 1.5754 1.5754 1.6735 1.6735 1.7326 1.7326 2.8422 2.8422 2.8860 2.8860 2.8940 2.8940 2.9800 2.9800 4.5745 4.5745 5.5251 5.5251 6.7331 6.7331 6.7779 6.7779 6.9794 6.9794 7.0165 7.0165 10.1135 10.1135 11.2723 11.2723 16.6839 16.6839 18.1785 18.1785 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): -10.7561 -10.7560 -10.0657 -10.0628 1.4550 1.4551 1.5504 1.6054 1.6653 1.6708 1.7123 1.7300 1.7707 1.7749 1.8554 1.8707 2.7366 2.7387 2.7511 2.7869 2.8778 2.9030 3.0882 3.0899 3.3164 3.3301 6.0323 6.0378 6.3149 6.3171 6.5633 6.5784 7.0748 7.0959 7.1692 7.1808 8.9066 8.9090 12.9418 12.9532 15.4999 15.5009 18.9114 18.9208 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 0.1251 ( 1758 PWs) bands (ev): -10.6927 -10.6926 -10.1342 -10.1317 1.4243 1.4288 1.5087 1.5245 1.5647 1.5992 1.6866 1.6885 1.7010 1.7225 1.8336 1.8498 2.7619 2.7803 2.7901 2.8110 2.8967 2.9337 3.0525 3.0548 3.7439 3.7459 6.0794 6.0858 6.2297 6.2495 6.3992 6.4062 6.9981 6.9996 7.0893 7.1017 9.4166 9.4199 12.5690 12.5810 15.7965 15.8018 18.9523 18.9930 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 0.2501 ( 1757 PWs) bands (ev): -10.5245 -10.5236 -10.3111 -10.3094 1.3330 1.3401 1.3458 1.3613 1.5793 1.5935 1.6285 1.6331 1.7163 1.7181 1.7691 1.7796 2.8192 2.8564 2.8564 2.8724 2.9027 2.9286 2.9828 2.9844 4.5922 4.6005 5.4506 5.4593 6.3865 6.4022 6.6140 6.6218 6.7189 6.7298 6.8786 6.8898 10.4904 10.4990 11.6463 11.6576 16.6553 16.6723 18.0433 18.0906 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 ( 1758 PWs) bands (ev): -10.5774 -10.5769 -9.9972 -9.9923 1.3238 1.3318 1.5819 1.6335 1.7173 1.7281 1.8248 1.8260 1.9635 1.9904 2.0360 2.0643 2.6402 2.6838 2.7448 2.8211 2.9257 2.9668 3.1651 3.2029 3.2723 3.3724 5.0477 5.0495 5.7189 5.7679 5.8923 5.9086 6.8153 6.8595 6.9238 6.9414 10.1785 10.1853 14.0070 14.0182 15.4523 15.4532 17.2260 17.2429 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 0.1251 ( 1747 PWs) bands (ev): -10.5224 -10.5223 -10.0531 -10.0488 1.2868 1.2914 1.4938 1.5043 1.6704 1.7134 1.8049 1.8088 1.8760 1.8815 1.9597 1.9946 2.7179 2.7257 2.7794 2.8371 2.9210 2.9851 3.0907 3.0995 3.8147 3.8251 5.1483 5.1511 5.5783 5.6211 5.9934 6.0082 6.7458 6.7737 6.8304 6.8465 10.4708 10.4717 13.4788 13.4929 15.7672 15.7772 17.3159 17.3438 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 0.2501 ( 1750 PWs) bands (ev): -10.3786 -10.3774 -10.1992 -10.1963 1.2247 1.2260 1.2763 1.2831 1.6895 1.7266 1.7535 1.7730 1.8305 1.8344 1.8834 1.9053 2.8039 2.8363 2.8484 2.8805 2.9093 2.9668 2.9985 3.0098 4.5458 4.5555 5.0555 5.0606 5.7343 5.7649 6.2553 6.2723 6.3560 6.3606 6.5752 6.5935 11.2934 11.3021 12.4108 12.4247 16.4562 16.4840 17.2104 17.2598 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): -10.3503 -10.3490 -9.9336 -9.9282 1.2479 1.2644 1.5728 1.5978 1.8010 1.8020 1.9714 2.0002 2.1484 2.1899 2.2977 2.3716 2.5164 2.7487 2.8030 2.8889 2.9418 3.0364 3.1958 3.2280 3.3745 3.5373 4.1162 4.1564 4.9494 5.0216 5.3920 5.4091 6.4197 6.4757 6.6257 6.6438 11.5188 11.5300 14.7978 14.8006 15.2041 15.2043 16.0438 16.0539 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 0.1251 ( 1744 PWs) bands (ev): -10.3087 -10.3079 -9.9715 -9.9668 1.2055 1.2179 1.4594 1.4623 1.7881 1.8214 1.9366 1.9666 2.0863 2.0987 2.1606 2.1850 2.6774 2.7526 2.8320 2.8957 2.9303 3.0295 3.1416 3.1537 3.7627 3.7963 4.3231 4.3399 4.9360 5.0013 5.5204 5.5373 6.4421 6.4883 6.5229 6.5344 11.6274 11.6339 14.0794 14.0888 15.6376 15.6455 16.1241 16.1395 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 0.2501 ( 1746 PWs) bands (ev): -10.2015 -10.2007 -10.0728 -10.0699 1.1489 1.1545 1.2278 1.2290 1.8295 1.8738 1.9022 1.9315 1.9882 1.9973 2.0418 2.0653 2.8225 2.8231 2.8753 2.9062 2.9339 3.0072 3.0407 3.0645 4.0967 4.1031 4.3433 4.3514 5.5028 5.5258 5.8427 5.8598 6.1864 6.2136 6.2434 6.2439 12.1171 12.1206 13.0348 13.0446 16.0251 16.0395 16.2237 16.2458 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): -10.1711 -10.1697 -9.9159 -9.9129 1.3025 1.3165 1.5314 1.5441 1.8316 1.8328 2.1411 2.1690 2.2832 2.2857 2.3331 2.3384 2.7067 2.8621 2.8924 2.9256 2.9613 3.0521 3.1931 3.2443 3.4308 3.4556 3.8169 3.8502 4.4720 4.5332 5.0394 5.0476 6.0538 6.0876 6.4224 6.4305 12.7322 12.7425 14.3765 14.3830 14.9259 14.9285 15.7380 15.7390 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 0.1251 ( 1752 PWs) bands (ev): -10.1436 -10.1426 -9.9369 -9.9344 1.2423 1.2527 1.4046 1.4077 1.8550 1.8657 2.0851 2.1132 2.2226 2.2231 2.2781 2.2843 2.7707 2.8578 2.9168 2.9412 2.9591 3.0334 3.1763 3.2154 3.4661 3.4698 3.8319 3.8348 4.8302 4.8646 5.1921 5.1996 6.1606 6.1874 6.3049 6.3112 12.6138 12.6207 13.9886 13.9943 15.2485 15.2520 15.7976 15.8000 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 0.2501 ( 1755 PWs) bands (ev): -10.0742 -10.0742 -9.9955 -9.9941 1.1508 1.1558 1.1983 1.1992 1.9391 1.9570 2.0344 2.0534 2.1347 2.1438 2.1680 2.1741 2.8541 2.8723 2.8968 2.9160 3.0364 3.0643 3.1157 3.1394 3.5777 3.5808 3.7131 3.7261 5.5441 5.5562 5.6016 5.6161 5.9719 5.9835 6.1373 6.1417 12.6930 12.6937 13.2807 13.2844 15.6095 15.6132 15.8064 15.8106 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 ( 1751 PWs) bands (ev): -10.6331 -10.6328 -10.0172 -10.0126 1.3851 1.3956 1.5413 1.6331 1.6838 1.7134 1.7689 1.7744 1.9273 1.9474 1.9622 1.9910 2.6948 2.6997 2.7200 2.7998 2.9169 2.9529 3.1536 3.1586 3.2872 3.3480 5.4417 5.4606 5.7084 5.7160 6.1414 6.1795 6.8999 6.9450 6.9609 6.9722 9.8447 9.8496 13.7335 13.7461 15.4883 15.4891 17.7463 17.7608 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 0.1251 ( 1752 PWs) bands (ev): -10.5754 -10.5753 -10.0772 -10.0731 1.3430 1.3575 1.4804 1.5055 1.6342 1.6616 1.7588 1.7616 1.8093 1.8515 1.9199 1.9519 2.7376 2.7499 2.7625 2.8221 2.9185 2.9726 3.0757 3.0904 3.7957 3.8010 5.5572 5.5785 5.6216 5.6271 6.1201 6.1464 6.8214 6.8499 6.8702 6.8797 10.1879 10.1889 13.2555 13.2702 15.7935 15.8026 17.8123 17.8426 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 0.2501 ( 1757 PWs) bands (ev): -10.4236 -10.4224 -10.2332 -10.2305 1.2622 1.2741 1.3007 1.3055 1.6301 1.6519 1.7284 1.7351 1.7832 1.7936 1.8598 1.8753 2.8068 2.8390 2.8544 2.8708 2.9104 2.9545 2.9945 3.0015 4.5872 4.5986 5.2250 5.2325 5.9177 5.9414 6.2950 6.3149 6.4701 6.4756 6.6162 6.6339 11.0837 11.0935 12.2218 12.2362 16.5565 16.5846 17.5522 17.6142 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 ( 1748 PWs) bands (ev): -10.4292 -10.4282 -9.9515 -9.9459 1.3201 1.3296 1.5423 1.6558 1.7095 1.8216 1.8523 1.9130 2.0849 2.1494 2.2185 2.2487 2.5970 2.6835 2.7401 2.8553 2.9412 3.0136 3.1992 3.2441 3.3367 3.4954 4.5649 4.5863 5.0833 5.1195 5.4861 5.5270 6.5661 6.6214 6.6353 6.6481 11.1255 11.1339 14.6826 14.6839 15.5039 15.5078 16.5112 16.5245 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 0.1251 ( 1753 PWs) bands (ev): -10.3825 -10.3820 -9.9960 -9.9911 1.2725 1.2846 1.4623 1.5170 1.7016 1.7878 1.8366 1.8967 1.9843 2.0444 2.0828 2.1274 2.6978 2.7300 2.7852 2.8640 2.9417 3.0178 3.1214 3.1503 3.8446 3.8685 4.7137 4.7369 5.0640 5.1103 5.5407 5.5730 6.4768 6.5130 6.6022 6.6258 11.3126 11.3162 14.0572 14.0674 15.7865 15.7967 16.6065 16.6272 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 0.2501 ( 1742 PWs) bands (ev): -10.2615 -10.2605 -10.1139 -10.1108 1.2004 1.2129 1.2653 1.2810 1.7262 1.7679 1.8274 1.8530 1.9147 1.9424 2.0069 2.0241 2.8107 2.8364 2.8590 2.8863 2.9361 2.9844 3.0304 3.0551 4.3510 4.3552 4.6736 4.6771 5.5345 5.5597 5.8088 5.8354 6.1736 6.2110 6.3079 6.3194 11.9464 11.9529 12.9639 12.9762 16.2628 16.2886 16.6543 16.6898 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 ( 1751 PWs) bands (ev): -10.2205 -10.2186 -9.9155 -9.9106 1.3328 1.3558 1.5808 1.6675 1.7443 1.8695 2.0073 2.0936 2.2391 2.2959 2.3614 2.4176 2.5640 2.8103 2.8207 2.9141 2.9357 3.0771 3.2630 3.3105 3.3495 3.4494 3.9907 4.0557 4.6030 4.6798 4.8893 4.9185 6.1373 6.1949 6.3147 6.3525 12.4579 12.4688 14.9569 14.9652 15.1688 15.1757 15.8133 15.8183 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 0.1251 ( 1747 PWs) bands (ev): -10.1885 -10.1872 -9.9416 -9.9374 1.2793 1.2997 1.4685 1.5226 1.7713 1.8649 1.9727 2.0601 2.1641 2.1835 2.2438 2.2816 2.6997 2.7983 2.8655 2.9130 2.9647 3.0560 3.1907 3.2433 3.5634 3.5787 4.1172 4.1405 4.7791 4.8308 5.0674 5.0979 6.1291 6.1558 6.2972 6.3248 12.4774 12.4848 14.3565 14.3607 15.5539 15.5595 15.8775 15.8869 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 0.2501 ( 1749 PWs) bands (ev): -10.1071 -10.1068 -10.0131 -10.0107 1.1990 1.2176 1.2594 1.2842 1.8494 1.9070 1.9385 1.9827 2.0700 2.0823 2.1370 2.1522 2.8183 2.8475 2.9076 2.9377 2.9756 3.0242 3.1183 3.1460 3.7934 3.8017 4.0058 4.0182 5.3134 5.3365 5.6012 5.6146 5.8286 5.8604 6.2033 6.2118 12.7647 12.7662 13.4904 13.4962 15.8466 15.8539 15.9681 15.9820 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): -10.1167 -10.1157 -9.9187 -9.9171 1.3689 1.4128 1.6374 1.6615 1.7659 1.8689 2.1051 2.1711 2.2814 2.3165 2.3593 2.4011 2.7601 2.8177 2.8756 2.9130 2.9164 3.0776 3.1325 3.1798 3.5873 3.6477 3.7254 3.7802 4.3412 4.3499 4.8605 4.8921 5.8601 5.9105 6.1908 6.2343 13.3566 13.3573 14.4344 14.4363 14.9482 14.9515 15.7404 15.7418 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 0.1251 ( 1749 PWs) bands (ev): -10.0944 -10.0937 -9.9340 -9.9327 1.3161 1.3457 1.4870 1.5028 1.7964 1.8784 2.0717 2.1351 2.2338 2.2778 2.2821 2.3264 2.8077 2.8179 2.8965 2.9463 2.9695 3.0603 3.1624 3.1977 3.5225 3.5840 3.6775 3.7178 4.6571 4.6574 5.1158 5.1461 5.9198 5.9590 6.1377 6.1738 13.1707 13.1716 14.2230 14.2247 15.1920 15.1940 15.8175 15.8190 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 0.2501 ( 1754 PWs) bands (ev): -10.0391 -10.0390 -9.9778 -9.9771 1.2244 1.2383 1.2686 1.2794 1.8974 1.9383 2.0261 2.0461 2.1732 2.1861 2.1906 2.2150 2.8176 2.8188 2.9536 2.9876 3.0262 3.0646 3.2064 3.2195 3.5178 3.5458 3.5926 3.6062 5.1552 5.1607 5.6334 5.6390 5.7320 5.7465 6.1461 6.1489 13.1573 13.1574 13.6532 13.6545 15.5538 15.5539 15.8066 15.8068 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 ( 1749 PWs) bands (ev): -10.2403 -10.2383 -9.9158 -9.9102 1.4678 1.4807 1.4910 1.5992 1.8577 1.8799 1.9704 1.9922 2.2308 2.3079 2.3727 2.3939 2.5817 2.6724 2.7690 2.9054 2.9409 3.0833 3.2843 3.3000 3.3857 3.5100 4.3483 4.3545 4.4782 4.4803 4.7549 4.7949 6.1159 6.1650 6.2450 6.2889 12.4327 12.4417 14.9828 14.9916 15.8462 15.8511 15.9592 15.9660 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 0.1251 ( 1754 PWs) bands (ev): -10.2066 -10.2052 -9.9439 -9.9391 1.3834 1.4091 1.4681 1.5359 1.8137 1.8338 1.9307 1.9563 2.1144 2.1395 2.2177 2.2825 2.6988 2.7380 2.8353 2.9121 2.9696 3.0654 3.2047 3.2504 3.6811 3.6909 4.3617 4.3747 4.7805 4.7995 4.8302 4.8381 5.9831 6.0262 6.3193 6.3564 12.5215 12.5275 14.5779 14.5791 15.8913 15.8993 16.0330 16.0434 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 0.2501 ( 1745 PWs) bands (ev): -10.1206 -10.1201 -10.0205 -10.0177 1.2766 1.2903 1.3389 1.3495 1.7980 1.8074 1.8764 1.8958 2.0350 2.0520 2.1320 2.1427 2.8219 2.8377 2.8938 2.9385 2.9745 3.0210 3.1276 3.1572 3.9680 3.9723 4.2090 4.2159 5.1057 5.1395 5.4356 5.4483 5.7569 5.7968 6.2277 6.2369 12.9193 12.9208 13.7033 13.7086 16.0924 16.1106 16.1712 16.1905 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): -10.0833 -10.0807 -9.9232 -9.9192 1.4655 1.5459 1.6997 1.8004 1.9538 1.9841 2.0076 2.0776 2.3259 2.3802 2.4633 2.5004 2.6395 2.7778 2.8244 2.8698 2.8961 3.0712 3.1293 3.1761 3.5118 3.5170 3.8504 3.9206 4.0370 4.0551 4.8490 4.8879 5.6851 5.7283 5.8908 5.9227 13.7529 13.7601 14.9922 14.9999 15.2563 15.2619 15.7238 15.7273 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 0.1251 ( 1751 PWs) bands (ev): -10.0643 -10.0623 -9.9346 -9.9312 1.4451 1.5104 1.6385 1.6652 1.7904 1.8785 1.9982 2.0783 2.2513 2.2804 2.3238 2.3880 2.7112 2.7607 2.8659 2.9370 2.9774 3.0736 3.2280 3.2615 3.4782 3.5107 3.8987 3.9091 4.1692 4.1902 5.1524 5.1758 5.6002 5.6318 5.9951 6.0239 13.7339 13.7397 14.7907 14.7999 15.4145 15.4242 15.8327 15.8373 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 0.2501 ( 1758 PWs) bands (ev): -10.0176 -10.0173 -9.9682 -9.9665 1.3768 1.4092 1.4275 1.4586 1.7946 1.8401 1.9271 1.9536 2.1853 2.2051 2.2363 2.2539 2.7528 2.7685 2.9276 2.9551 3.0753 3.1036 3.2796 3.2887 3.5781 3.5955 3.7609 3.7735 4.6249 4.6472 5.1421 5.1572 5.8122 5.8341 6.1248 6.1358 13.8725 13.8764 14.3361 14.3419 15.6731 15.6824 15.9487 15.9540 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): -9.9820 -9.9755 -9.9736 -9.9736 1.5304 1.5304 1.8359 1.9306 1.9306 2.0019 2.2645 2.2645 2.4706 2.5255 2.5255 2.6610 2.6610 2.6751 2.8153 2.8219 2.8219 2.9178 2.9178 2.9305 3.5050 3.5050 3.7303 3.7460 3.7460 3.8332 5.3254 5.3554 5.3554 5.4266 5.5025 5.5025 14.9214 14.9215 14.9409 14.9409 15.0371 15.0371 15.4040 15.4040 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 0.1251 ( 1743 PWs) bands (ev): -9.9775 -9.9722 -9.9697 -9.9697 1.5617 1.5617 1.7326 1.8024 1.8024 1.8346 2.1238 2.1238 2.3559 2.4230 2.4230 2.4665 2.6190 2.6190 2.9107 2.9107 3.0349 3.0384 3.0384 3.1599 3.6515 3.6515 3.6759 3.7715 3.7849 3.7849 5.3079 5.3079 5.5789 5.6085 5.6085 5.6591 14.9790 14.9812 15.0008 15.0008 15.1070 15.1070 15.3916 15.3916 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 0.2501 ( 1752 PWs) bands (ev): -9.9696 -9.9676 -9.9635 -9.9635 1.5528 1.5528 1.5634 1.5884 1.7089 1.7089 1.9011 1.9011 2.3097 2.3359 2.3437 2.3437 2.6275 2.6275 2.9085 2.9085 3.2026 3.2026 3.2686 3.3384 3.5985 3.6187 3.6187 3.6566 4.2654 4.2654 4.8439 4.8439 5.9819 5.9833 5.9833 6.0118 15.1701 15.1756 15.1957 15.1957 15.2434 15.2434 15.3452 15.3452 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 7.7299 ev ! total energy = -361.59237886 Ry Harris-Foulkes estimate = -361.59237886 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -151.63945299 Ry hartree contribution = 117.27532587 Ry xc contribution = -109.57533772 Ry ewald contribution = -217.65291402 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file ZnO.save init_run : 4.54s CPU 16.33s WALL ( 1 calls) electrons : 57.45s CPU 59.90s WALL ( 1 calls) Called by init_run: wfcinit : 1.33s CPU 2.26s WALL ( 1 calls) potinit : 0.25s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 49.55s CPU 49.98s WALL ( 12 calls) sum_band : 6.14s CPU 6.51s WALL ( 12 calls) v_of_rho : 0.18s CPU 1.07s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.18s CPU 0.68s WALL ( 13 calls) newd : 1.58s CPU 1.64s WALL ( 13 calls) mix_rho : 0.29s CPU 1.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.10s WALL ( 900 calls) cegterg : 48.06s CPU 48.34s WALL ( 432 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.87s WALL ( 432 calls) addusdens : 0.31s CPU 0.31s WALL ( 12 calls) Called by *egterg: h_psi : 22.10s CPU 23.33s WALL ( 1752 calls) s_psi : 2.59s CPU 2.72s WALL ( 1752 calls) g_psi : 0.02s CPU 0.04s WALL ( 1284 calls) cdiaghg : 15.24s CPU 15.14s WALL ( 1716 calls) cegterg:over : 4.05s CPU 3.62s WALL ( 1284 calls) cegterg:upda : 0.20s CPU 0.50s WALL ( 1284 calls) cegterg:last : 0.09s CPU 0.22s WALL ( 432 calls) Called by h_psi: h_psi:vloc : 16.90s CPU 17.49s WALL ( 1752 calls) h_psi:vnl : 5.18s CPU 5.79s WALL ( 1752 calls) add_vuspsi : 1.28s CPU 1.88s WALL ( 1752 calls) General routines calbec : 5.31s CPU 5.12s WALL ( 2184 calls) fft : 0.46s CPU 1.75s WALL ( 387 calls) ffts : 0.02s CPU 0.08s WALL ( 100 calls) fftw : 19.22s CPU 19.64s WALL ( 241032 calls) interpolate : 0.07s CPU 0.15s WALL ( 100 calls) Parallel routines fft_scatter : 14.26s CPU 14.51s WALL ( 241519 calls) PWSCF : 1m 9.43s CPU 1m43.11s WALL This run was terminated on: 3:56:37 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=