Program PWSCF v.5.4.0 starts on 22Mar2017 at 0:29:56 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 45 12 2619 1961 285 Max 56 46 14 2624 1992 293 Sum 3985 3297 917 188663 142009 20719 bravais-lattice index = 14 lattice parameter (alat) = 12.4155 a.u. unit-cell volume = 1913.7827 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.415500 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: /users/gautes/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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 188663 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 142009 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.27 Mb ( 508, 164) NL pseudopotentials 1.40 Mb ( 254, 360) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2624) G-vector shells 0.01 Mb ( 705) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.08 Mb ( 508, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.80 Mb ( 360, 2, 164) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 135.97479, renormalised to 136.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 20.1 secs total energy = -913.38990875 Ry Harris-Foulkes estimate = -917.14307796 Ry estimated scf accuracy < 4.95497578 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 4.0 total cpu time spent up to now is 34.6 secs total energy = -914.17007928 Ry Harris-Foulkes estimate = -917.74128689 Ry estimated scf accuracy < 7.78043512 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 3.0 total cpu time spent up to now is 44.6 secs total energy = -915.40597565 Ry Harris-Foulkes estimate = -915.45215749 Ry estimated scf accuracy < 0.12866884 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-05, avg # of iterations = 4.2 total cpu time spent up to now is 59.5 secs total energy = -915.77734238 Ry Harris-Foulkes estimate = -915.82546234 Ry estimated scf accuracy < 0.15234860 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-05, avg # of iterations = 1.0 total cpu time spent up to now is 67.4 secs total energy = -915.77169806 Ry Harris-Foulkes estimate = -915.78423619 Ry estimated scf accuracy < 0.04202031 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 3.0 total cpu time spent up to now is 77.9 secs total energy = -915.78388966 Ry Harris-Foulkes estimate = -915.78397669 Ry estimated scf accuracy < 0.00062888 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-07, avg # of iterations = 5.5 total cpu time spent up to now is 94.3 secs total energy = -915.78433341 Ry Harris-Foulkes estimate = -915.78428866 Ry estimated scf accuracy < 0.00020655 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 102.9 secs total energy = -915.78431396 Ry Harris-Foulkes estimate = -915.78435567 Ry estimated scf accuracy < 0.00031334 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 110.8 secs total energy = -915.78427295 Ry Harris-Foulkes estimate = -915.78431920 Ry estimated scf accuracy < 0.00022405 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 119.4 secs total energy = -915.78428420 Ry Harris-Foulkes estimate = -915.78427868 Ry estimated scf accuracy < 0.00011134 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-08, avg # of iterations = 1.0 total cpu time spent up to now is 127.3 secs total energy = -915.78426270 Ry Harris-Foulkes estimate = -915.78428519 Ry estimated scf accuracy < 0.00012428 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-08, avg # of iterations = 1.0 total cpu time spent up to now is 135.2 secs total energy = -915.78425706 Ry Harris-Foulkes estimate = -915.78426584 Ry estimated scf accuracy < 0.00006395 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 143.2 secs total energy = -915.78424661 Ry Harris-Foulkes estimate = -915.78425848 Ry estimated scf accuracy < 0.00003769 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 2.8 total cpu time spent up to now is 153.5 secs total energy = -915.78425135 Ry Harris-Foulkes estimate = -915.78425168 Ry estimated scf accuracy < 0.00000511 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 3.0 total cpu time spent up to now is 162.7 secs total energy = -915.78425000 Ry Harris-Foulkes estimate = -915.78425169 Ry estimated scf accuracy < 0.00000379 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 3.0 total cpu time spent up to now is 174.8 secs total energy = -915.78425062 Ry Harris-Foulkes estimate = -915.78425169 Ry estimated scf accuracy < 0.00000233 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 183.6 secs total energy = -915.78425079 Ry Harris-Foulkes estimate = -915.78425091 Ry estimated scf accuracy < 0.00000016 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 4.0 total cpu time spent up to now is 197.7 secs total energy = -915.78425094 Ry Harris-Foulkes estimate = -915.78425102 Ry estimated scf accuracy < 0.00000039 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 1.0 total cpu time spent up to now is 205.7 secs total energy = -915.78425084 Ry Harris-Foulkes estimate = -915.78425095 Ry estimated scf accuracy < 0.00000022 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 3.0 total cpu time spent up to now is 216.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17773 PWs) bands (ev): -46.6163 -46.6163 -46.6160 -46.6160 -46.6160 -46.6160 -46.6160 -46.6160 -22.3383 -22.3383 -22.2569 -22.2569 -22.2569 -22.2569 -22.2569 -22.2569 -18.6950 -18.6950 -18.6950 -18.6950 -18.6890 -18.6890 -18.6657 -18.6657 -18.5270 -18.5270 -18.5243 -18.5243 -18.5243 -18.5243 -18.5188 -18.5188 -18.5188 -18.5188 -18.4902 -18.4902 -18.4902 -18.4902 -18.4884 -18.4884 -17.0433 -17.0433 -17.0366 -17.0366 -17.0366 -17.0366 -17.0182 -17.0182 -17.0168 -17.0168 -17.0168 -17.0168 -16.9999 -16.9999 -16.9999 -16.9999 -8.3524 -8.3524 -8.3524 -8.3524 -8.3523 -8.3523 -8.2006 -8.2006 -4.8981 -4.8981 -4.7297 -4.7297 -4.7058 -4.7058 -4.7058 -4.7058 -4.3702 -4.3702 -4.3702 -4.3702 -4.3500 -4.3500 -4.2360 -4.2360 -4.2057 -4.2057 -4.2057 -4.2057 -4.0709 -4.0709 -4.0709 -4.0709 -0.7949 -0.7949 -0.7878 -0.7878 -0.7878 -0.7878 -0.5213 -0.5213 -0.5167 -0.5167 -0.5167 -0.5167 -0.3148 -0.3148 -0.3148 -0.3148 0.5180 0.5180 0.5248 0.5248 0.5248 0.5248 0.7782 0.7782 0.7847 0.7847 0.7847 0.7847 0.8990 0.8990 0.8990 0.8990 1.3339 1.3339 1.6730 1.6730 1.9227 1.9227 1.9227 1.9227 1.9227 1.9227 2.3031 2.3031 2.3079 2.3079 2.3079 2.3079 8.4505 8.4505 8.4752 8.4752 8.4752 8.4752 8.5141 8.5141 8.6903 8.6903 8.6903 8.6903 9.1384 9.1384 9.1506 9.1506 9.1506 9.1506 9.8875 9.8875 9.9051 9.9051 9.9051 9.9051 10.8308 10.8308 11.9577 11.9583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2500 ( 17732 PWs) bands (ev): -46.6163 -46.6163 -46.6161 -46.6161 -46.6160 -46.6160 -46.6160 -46.6160 -22.3294 -22.3294 -22.2774 -22.2774 -22.2559 -22.2559 -22.2504 -22.2504 -18.6960 -18.6935 -18.6925 -18.6879 -18.6848 -18.6823 -18.6669 -18.6662 -18.5296 -18.5283 -18.5275 -18.5255 -18.5170 -18.5166 -18.5097 -18.5091 -18.5068 -18.5066 -18.4928 -18.4915 -18.4913 -18.4895 -18.4878 -18.4839 -17.0605 -17.0542 -17.0487 -17.0477 -17.0455 -17.0375 -17.0277 -17.0274 -17.0227 -17.0202 -17.0144 -17.0102 -17.0097 -17.0068 -16.9939 -16.9855 -8.4289 -8.4286 -8.3999 -8.3995 -8.2410 -8.2407 -8.1616 -8.1616 -4.9087 -4.8957 -4.7786 -4.7779 -4.6838 -4.6753 -4.6630 -4.6563 -4.4024 -4.3915 -4.3882 -4.3856 -4.3655 -4.3545 -4.2341 -4.2180 -4.2096 -4.2025 -4.1471 -4.1440 -4.1246 -4.1241 -4.0769 -4.0693 -0.7667 -0.7630 -0.7595 -0.7573 -0.7552 -0.7540 -0.5427 -0.5422 -0.5385 -0.5378 -0.4794 -0.4777 -0.4122 -0.4112 -0.3459 -0.3447 0.4746 0.4779 0.5078 0.5106 0.5884 0.5900 0.7117 0.7128 0.7992 0.8003 0.8155 0.8222 0.8866 0.8879 0.9100 0.9144 1.4738 1.4746 1.6899 1.6922 1.8435 1.8449 1.9163 1.9178 1.9280 1.9285 2.1484 2.1515 2.3484 2.3513 2.3795 2.3804 8.3474 8.3493 8.4101 8.4228 8.5133 8.5300 8.6056 8.6099 8.7182 8.7295 8.8620 8.8684 9.0059 9.0156 9.2044 9.2130 9.2448 9.2586 9.7307 9.7411 9.9012 9.9014 9.9874 9.9990 10.7821 10.7845 11.3506 11.3510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000-0.5000 ( 17704 PWs) bands (ev): -46.6162 -46.6162 -46.6162 -46.6162 -46.6160 -46.6160 -46.6160 -46.6160 -22.3059 -22.3059 -22.3059 -22.3059 -22.2527 -22.2527 -22.2527 -22.2527 -18.6936 -18.6936 -18.6878 -18.6878 -18.6730 -18.6730 -18.6714 -18.6714 -18.5296 -18.5296 -18.5279 -18.5279 -18.5034 -18.5034 -18.5022 -18.5022 -18.4955 -18.4955 -18.4955 -18.4955 -18.4905 -18.4905 -18.4862 -18.4862 -17.0687 -17.0687 -17.0625 -17.0625 -17.0477 -17.0477 -17.0419 -17.0419 -17.0170 -17.0170 -17.0135 -17.0135 -17.0010 -17.0010 -16.9928 -16.9928 -8.4432 -8.4432 -8.4426 -8.4426 -8.1593 -8.1593 -8.1590 -8.1590 -4.8725 -4.8725 -4.8598 -4.8598 -4.6233 -4.6233 -4.6158 -4.6158 -4.4449 -4.4449 -4.4439 -4.4439 -4.2698 -4.2698 -4.2655 -4.2655 -4.2028 -4.2028 -4.1755 -4.1755 -4.0977 -4.0977 -4.0871 -4.0871 -0.7282 -0.7282 -0.7220 -0.7220 -0.6167 -0.6167 -0.6163 -0.6163 -0.5645 -0.5645 -0.5640 -0.5640 -0.4111 -0.4111 -0.4106 -0.4106 0.4847 0.4847 0.4848 0.4848 0.6355 0.6355 0.6361 0.6361 0.8508 0.8508 0.8522 0.8522 0.8783 0.8783 0.8851 0.8851 1.6888 1.6888 1.6901 1.6901 1.8362 1.8362 1.8386 1.8386 1.9566 1.9566 1.9574 1.9574 2.3969 2.3969 2.4001 2.4001 8.3575 8.3575 8.3589 8.3589 8.5298 8.5298 8.5337 8.5337 8.8892 8.8892 8.9014 8.9014 9.1975 9.1975 9.2159 9.2159 9.4153 9.4153 9.4255 9.4255 9.9565 9.9565 9.9639 9.9639 10.8448 10.8448 10.8459 10.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2500 0.2500 ( 17715 PWs) bands (ev): -46.6163 -46.6163 -46.6161 -46.6161 -46.6160 -46.6160 -46.6160 -46.6160 -22.3219 -22.3219 -22.2828 -22.2828 -22.2606 -22.2606 -22.2518 -22.2518 -18.6929 -18.6910 -18.6884 -18.6843 -18.6804 -18.6789 -18.6674 -18.6660 -18.5272 -18.5263 -18.5212 -18.5199 -18.5147 -18.5126 -18.5061 -18.5040 -18.5008 -18.4997 -18.4931 -18.4918 -18.4897 -18.4879 -18.4874 -18.4831 -17.0728 -17.0668 -17.0658 -17.0633 -17.0453 -17.0408 -17.0360 -17.0327 -17.0227 -17.0213 -17.0194 -17.0136 -17.0065 -17.0051 -16.9931 -16.9837 -8.4388 -8.4384 -8.4140 -8.4137 -8.2067 -8.2065 -8.1484 -8.1483 -4.9101 -4.8965 -4.8184 -4.8170 -4.6759 -4.6524 -4.6299 -4.6250 -4.4342 -4.4261 -4.3593 -4.3566 -4.3057 -4.2942 -4.2869 -4.2781 -4.1912 -4.1798 -4.1535 -4.1477 -4.1460 -4.1323 -4.1028 -4.0966 -0.7699 -0.7694 -0.7463 -0.7418 -0.6964 -0.6936 -0.5537 -0.5535 -0.5158 -0.5144 -0.4941 -0.4905 -0.4286 -0.4278 -0.3938 -0.3917 0.4443 0.4463 0.4639 0.4671 0.6350 0.6385 0.7146 0.7165 0.7915 0.7949 0.8137 0.8213 0.8942 0.8976 0.9219 0.9268 1.5594 1.5613 1.7013 1.7047 1.8561 1.8577 1.8739 1.8771 1.9076 1.9095 2.1215 2.1241 2.3201 2.3209 2.3829 2.3856 8.3362 8.3557 8.4348 8.4436 8.4599 8.4739 8.6631 8.6763 8.7240 8.7353 9.0043 9.0254 9.0363 9.0407 9.1304 9.1346 9.2790 9.2964 9.7219 9.7285 9.8637 9.8683 10.0101 10.0198 10.7461 10.7487 11.4177 11.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2500-0.5000 ( 17748 PWs) bands (ev): -46.6162 -46.6162 -46.6162 -46.6162 -46.6160 -46.6160 -46.6160 -46.6160 -22.3025 -22.3025 -22.3025 -22.3025 -22.2580 -22.2580 -22.2580 -22.2580 -18.6891 -18.6891 -18.6839 -18.6839 -18.6721 -18.6721 -18.6700 -18.6700 -18.5237 -18.5237 -18.5212 -18.5212 -18.5031 -18.5031 -18.5011 -18.5011 -18.4930 -18.4930 -18.4923 -18.4923 -18.4882 -18.4882 -18.4853 -18.4853 -17.0815 -17.0815 -17.0762 -17.0762 -17.0514 -17.0514 -17.0455 -17.0455 -17.0213 -17.0213 -17.0160 -17.0160 -16.9997 -16.9997 -16.9915 -16.9915 -8.4366 -8.4366 -8.4362 -8.4362 -8.1557 -8.1557 -8.1554 -8.1554 -4.8819 -4.8819 -4.8726 -4.8726 -4.6365 -4.6365 -4.6238 -4.6238 -4.3888 -4.3888 -4.3780 -4.3780 -4.2674 -4.2674 -4.2553 -4.2553 -4.2305 -4.2305 -4.2079 -4.2079 -4.1231 -4.1231 -4.1121 -4.1121 -0.7384 -0.7384 -0.7337 -0.7337 -0.5885 -0.5885 -0.5873 -0.5873 -0.5367 -0.5367 -0.5336 -0.5336 -0.4375 -0.4375 -0.4363 -0.4363 0.4383 0.4383 0.4398 0.4398 0.6586 0.6586 0.6615 0.6615 0.8473 0.8473 0.8484 0.8484 0.8957 0.8957 0.8995 0.8995 1.7019 1.7019 1.7042 1.7042 1.8265 1.8265 1.8302 1.8302 1.9754 1.9754 1.9787 1.9787 2.3533 2.3533 2.3570 2.3570 8.3831 8.3831 8.4032 8.4032 8.5596 8.5596 8.5765 8.5765 8.8407 8.8407 8.8629 8.8629 9.1543 9.1543 9.1787 9.1787 9.5112 9.5112 9.5218 9.5218 9.9459 9.9459 9.9514 9.9514 10.8691 10.8691 10.8708 10.8708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000-0.5000-0.5000 ( 17780 PWs) bands (ev): -46.6162 -46.6162 -46.6162 -46.6162 -46.6160 -46.6160 -46.6160 -46.6160 -22.2981 -22.2981 -22.2981 -22.2981 -22.2644 -22.2644 -22.2644 -22.2644 -18.6823 -18.6823 -18.6823 -18.6823 -18.6702 -18.6702 -18.6702 -18.6702 -18.5161 -18.5161 -18.5161 -18.5161 -18.5021 -18.5021 -18.5021 -18.5021 -18.4884 -18.4884 -18.4884 -18.4884 -18.4853 -18.4853 -18.4853 -18.4853 -17.0894 -17.0894 -17.0894 -17.0894 -17.0589 -17.0589 -17.0589 -17.0589 -17.0159 -17.0159 -17.0159 -17.0159 -16.9967 -16.9967 -16.9967 -16.9967 -8.4297 -8.4297 -8.4297 -8.4297 -8.1521 -8.1521 -8.1521 -8.1521 -4.8867 -4.8867 -4.8867 -4.8867 -4.6356 -4.6356 -4.6356 -4.6356 -4.3149 -4.3149 -4.3149 -4.3149 -4.2733 -4.2733 -4.2733 -4.2733 -4.2179 -4.2179 -4.2179 -4.2179 -4.1700 -4.1700 -4.1700 -4.1700 -0.7401 -0.7401 -0.7401 -0.7401 -0.5550 -0.5550 -0.5550 -0.5550 -0.5282 -0.5282 -0.5282 -0.5282 -0.4504 -0.4504 -0.4504 -0.4504 0.3976 0.3976 0.3976 0.3976 0.6870 0.6870 0.6870 0.6870 0.8418 0.8418 0.8418 0.8418 0.9060 0.9060 0.9060 0.9060 1.7250 1.7250 1.7250 1.7250 1.7985 1.7985 1.7985 1.7985 2.0278 2.0278 2.0278 2.0278 2.2951 2.2951 2.2951 2.2951 8.4366 8.4366 8.4366 8.4366 8.6248 8.6248 8.6248 8.6248 8.7645 8.7645 8.7645 8.7645 9.1506 9.1506 9.1506 9.1506 9.6184 9.6184 9.6184 9.6184 9.9214 9.9214 9.9214 9.9214 11.1817 11.1817 11.1818 11.1819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 17713 PWs) bands (ev): -46.6162 -46.6162 -46.6161 -46.6161 -46.6161 -46.6161 -46.6160 -46.6160 -22.3155 -22.3155 -22.2847 -22.2847 -22.2654 -22.2654 -22.2553 -22.2553 -18.6886 -18.6878 -18.6849 -18.6796 -18.6770 -18.6767 -18.6670 -18.6657 -18.5224 -18.5221 -18.5155 -18.5132 -18.5106 -18.5069 -18.5059 -18.5023 -18.4979 -18.4956 -18.4898 -18.4896 -18.4893 -18.4877 -18.4876 -18.4826 -17.0853 -17.0799 -17.0768 -17.0748 -17.0507 -17.0479 -17.0437 -17.0380 -17.0290 -17.0238 -17.0166 -17.0151 -17.0065 -17.0008 -16.9931 -16.9833 -8.4306 -8.4301 -8.4089 -8.4087 -8.1969 -8.1967 -8.1517 -8.1515 -4.9016 -4.8863 -4.8380 -4.8339 -4.6830 -4.6574 -4.6197 -4.6109 -4.4105 -4.3991 -4.3540 -4.3518 -4.3029 -4.2906 -4.2739 -4.2703 -4.1942 -4.1895 -4.1651 -4.1570 -4.1522 -4.1510 -4.1315 -4.1297 -0.7741 -0.7717 -0.7239 -0.7210 -0.6582 -0.6555 -0.5787 -0.5786 -0.5109 -0.5059 -0.4914 -0.4892 -0.4339 -0.4323 -0.3873 -0.3872 0.4065 0.4080 0.4748 0.4766 0.6359 0.6399 0.6676 0.6687 0.8065 0.8089 0.8267 0.8337 0.9084 0.9132 0.9241 0.9263 1.6118 1.6132 1.7307 1.7333 1.8361 1.8386 1.8675 1.8680 1.9049 1.9073 2.0991 2.0992 2.3181 2.3204 2.3349 2.3358 8.3948 8.3952 8.4219 8.4261 8.4533 8.4618 8.6464 8.6724 8.8833 8.8854 8.9168 8.9222 9.0764 9.0788 9.1956 9.1957 9.2655 9.2830 9.7429 9.7482 9.8071 9.8099 9.9997 10.0075 10.7344 10.7367 11.5224 11.5247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 17712 PWs) bands (ev): -46.6162 -46.6162 -46.6162 -46.6162 -46.6160 -46.6160 -46.6160 -46.6160 -22.2991 -22.2991 -22.2990 -22.2990 -22.2634 -22.2634 -22.2634 -22.2634 -18.6843 -18.6843 -18.6798 -18.6798 -18.6706 -18.6706 -18.6685 -18.6685 -18.5167 -18.5167 -18.5151 -18.5151 -18.5002 -18.5002 -18.4979 -18.4979 -18.4930 -18.4930 -18.4915 -18.4915 -18.4869 -18.4869 -18.4841 -18.4841 -17.0927 -17.0927 -17.0858 -17.0858 -17.0597 -17.0597 -17.0553 -17.0553 -17.0207 -17.0207 -17.0163 -17.0163 -16.9995 -16.9995 -16.9912 -16.9912 -8.4135 -8.4135 -8.4131 -8.4131 -8.1708 -8.1708 -8.1705 -8.1705 -4.8734 -4.8734 -4.8616 -4.8616 -4.6559 -4.6559 -4.6377 -4.6377 -4.3615 -4.3615 -4.3441 -4.3441 -4.2648 -4.2648 -4.2527 -4.2527 -4.2333 -4.2333 -4.2127 -4.2127 -4.1551 -4.1551 -4.1434 -4.1434 -0.7412 -0.7412 -0.7365 -0.7365 -0.5978 -0.5978 -0.5951 -0.5951 -0.5133 -0.5133 -0.5102 -0.5102 -0.4099 -0.4099 -0.4093 -0.4093 0.4261 0.4261 0.4277 0.4277 0.6351 0.6351 0.6384 0.6384 0.8415 0.8415 0.8466 0.8466 0.9083 0.9083 0.9123 0.9123 1.7086 1.7086 1.7117 1.7117 1.8377 1.8377 1.8408 1.8408 1.9858 1.9858 1.9897 1.9897 2.3046 2.3046 2.3081 2.3081 8.3962 8.3962 8.4116 8.4116 8.6147 8.6147 8.6266 8.6266 8.8465 8.8465 8.8670 8.8670 9.1455 9.1455 9.1669 9.1669 9.5316 9.5316 9.5397 9.5397 9.9051 9.9051 9.9116 9.9116 10.9595 10.9595 10.9616 10.9616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 17764 PWs) bands (ev): -46.6162 -46.6162 -46.6162 -46.6162 -46.6161 -46.6161 -46.6161 -46.6161 -22.2941 -22.2941 -22.2941 -22.2941 -22.2703 -22.2703 -22.2703 -22.2703 -18.6785 -18.6785 -18.6765 -18.6765 -18.6691 -18.6691 -18.6681 -18.6681 -18.5092 -18.5092 -18.5087 -18.5087 -18.4990 -18.4990 -18.4979 -18.4979 -18.4891 -18.4891 -18.4880 -18.4880 -18.4855 -18.4855 -18.4849 -18.4849 -17.1004 -17.1004 -17.0943 -17.0943 -17.0723 -17.0723 -17.0695 -17.0695 -17.0158 -17.0158 -17.0137 -17.0137 -17.0001 -17.0001 -16.9934 -16.9934 -8.3864 -8.3864 -8.3861 -8.3861 -8.1898 -8.1898 -8.1896 -8.1896 -4.8578 -4.8578 -4.8483 -4.8483 -4.6767 -4.6767 -4.6634 -4.6634 -4.3040 -4.3040 -4.2925 -4.2925 -4.2688 -4.2688 -4.2648 -4.2648 -4.2301 -4.2301 -4.2241 -4.2241 -4.1929 -4.1929 -4.1913 -4.1913 -0.7343 -0.7343 -0.7312 -0.7312 -0.6250 -0.6250 -0.6225 -0.6225 -0.4679 -0.4679 -0.4658 -0.4658 -0.3941 -0.3941 -0.3926 -0.3926 0.4157 0.4157 0.4165 0.4165 0.6062 0.6062 0.6074 0.6074 0.8682 0.8682 0.8719 0.8719 0.8959 0.8959 0.8990 0.8990 1.7401 1.7401 1.7425 1.7425 1.8046 1.8046 1.8069 1.8069 2.0356 2.0356 2.0374 2.0374 2.2391 2.2391 2.2404 2.2404 8.4620 8.4620 8.4675 8.4675 8.6165 8.6165 8.6234 8.6234 8.8587 8.8587 8.8652 8.8652 9.1139 9.1139 9.1223 9.1223 9.6176 9.6176 9.6194 9.6194 9.8354 9.8354 9.8369 9.8369 11.2587 11.2590 11.2594 11.3054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 =-0.5000-0.5000-0.5000 ( 17784 PWs) bands (ev): -46.6161 -46.6161 -46.6161 -46.6161 -46.6161 -46.6161 -46.6161 -46.6161 -22.2831 -22.2831 -22.2831 -22.2831 -22.2831 -22.2831 -22.2831 -22.2831 -18.6733 -18.6733 -18.6690 -18.6690 -18.6690 -18.6690 -18.6690 -18.6690 -18.4987 -18.4987 -18.4987 -18.4987 -18.4987 -18.4987 -18.4964 -18.4964 -18.4876 -18.4876 -18.4876 -18.4876 -18.4876 -18.4876 -18.4850 -18.4850 -17.1037 -17.1037 -17.0920 -17.0920 -17.0920 -17.0920 -17.0920 -17.0920 -17.0075 -17.0075 -17.0075 -17.0075 -17.0075 -17.0075 -16.9958 -16.9958 -8.2855 -8.2855 -8.2849 -8.2849 -8.2849 -8.2849 -8.2849 -8.2849 -4.7849 -4.7849 -4.7554 -4.7554 -4.7554 -4.7554 -4.7554 -4.7554 -4.2699 -4.2699 -4.2699 -4.2699 -4.2699 -4.2699 -4.2422 -4.2422 -4.2329 -4.2329 -4.2329 -4.2329 -4.2329 -4.2329 -4.2303 -4.2303 -0.7019 -0.7019 -0.6953 -0.6953 -0.6953 -0.6953 -0.6953 -0.6953 -0.3826 -0.3826 -0.3826 -0.3826 -0.3826 -0.3826 -0.3788 -0.3788 0.4859 0.4859 0.4859 0.4859 0.4859 0.4859 0.4861 0.4861 0.8844 0.8844 0.8844 0.8844 0.8844 0.8844 0.8934 0.8934 1.7770 1.7770 1.7838 1.7838 1.7838 1.7838 1.7838 1.7838 2.1171 2.1171 2.1171 2.1171 2.1171 2.1171 2.1216 2.1216 8.5434 8.5434 8.5619 8.5619 8.5619 8.5619 8.5619 8.5619 9.0140 9.0140 9.0140 9.0140 9.0140 9.0140 9.0380 9.0380 9.6809 9.6809 9.6886 9.6886 9.6886 9.6886 9.6886 9.6886 11.4186 11.4186 11.4201 11.4211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000-0.5000 0.2500 ( 17748 PWs) bands (ev): -46.6162 -46.6162 -46.6162 -46.6162 -46.6160 -46.6160 -46.6160 -46.6160 -22.3025 -22.3025 -22.3025 -22.3025 -22.2580 -22.2580 -22.2580 -22.2580 -18.6889 -18.6889 -18.6840 -18.6840 -18.6723 -18.6723 -18.6698 -18.6698 -18.5231 -18.5231 -18.5219 -18.5219 -18.5023 -18.5023 -18.5011 -18.5011 -18.4944 -18.4944 -18.4915 -18.4915 -18.4888 -18.4888 -18.4846 -18.4846 -17.0811 -17.0811 -17.0762 -17.0762 -17.0506 -17.0506 -17.0482 -17.0482 -17.0187 -17.0187 -17.0156 -17.0156 -17.0000 -17.0000 -16.9927 -16.9927 -8.4366 -8.4366 -8.4361 -8.4361 -8.1557 -8.1557 -8.1555 -8.1555 -4.8833 -4.8833 -4.8720 -4.8720 -4.6342 -4.6342 -4.6183 -4.6183 -4.4055 -4.4055 -4.3878 -4.3878 -4.2617 -4.2617 -4.2542 -4.2542 -4.2166 -4.2166 -4.1919 -4.1919 -4.1314 -4.1314 -4.1208 -4.1208 -0.7423 -0.7423 -0.7376 -0.7376 -0.5906 -0.5906 -0.5880 -0.5880 -0.5303 -0.5303 -0.5279 -0.5279 -0.4374 -0.4374 -0.4361 -0.4361 0.4290 0.4290 0.4312 0.4312 0.6875 0.6875 0.6904 0.6904 0.8086 0.8086 0.8142 0.8142 0.9101 0.9101 0.9150 0.9150 1.6850 1.6850 1.6895 1.6895 1.8619 1.8619 1.8652 1.8652 1.9560 1.9560 1.9612 1.9612 2.3531 2.3531 2.3567 2.3567 8.3544 8.3544 8.3709 8.3709 8.5901 8.5901 8.6064 8.6064 8.8470 8.8470 8.8579 8.8579 9.1887 9.1887 9.2026 9.2026 9.4734 9.4734 9.4841 9.4841 9.9491 9.9491 9.9579 9.9579 10.9217 10.9217 10.9241 10.9241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 4.6569 ev ! total energy = -915.78425089 Ry Harris-Foulkes estimate = -915.78425089 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -542.92473281 Ry hartree contribution = 330.21131666 Ry xc contribution = -193.20065118 Ry ewald contribution = -509.87018356 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file NaClO3.save init_run : 7.49s CPU 4.11s WALL ( 1 calls) electrons : 306.06s CPU 210.92s WALL ( 1 calls) Called by init_run: wfcinit : 6.28s CPU 3.39s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 244.86s CPU 178.26s WALL ( 20 calls) sum_band : 54.36s CPU 28.91s WALL ( 20 calls) v_of_rho : 0.24s CPU 0.13s WALL ( 21 calls) v_h : 0.02s CPU 0.01s WALL ( 21 calls) v_xc : 0.22s CPU 0.11s WALL ( 21 calls) newd : 6.29s CPU 3.45s WALL ( 21 calls) mix_rho : 0.34s CPU 0.17s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.78s CPU 0.42s WALL ( 451 calls) cegterg : 236.49s CPU 173.91s WALL ( 220 calls) Called by sum_band: sum_band:bec : 5.30s CPU 2.69s WALL ( 220 calls) addusdens : 2.12s CPU 1.35s WALL ( 20 calls) Called by *egterg: h_psi : 158.55s CPU 106.18s WALL ( 787 calls) s_psi : 14.70s CPU 10.74s WALL ( 787 calls) g_psi : 0.21s CPU 0.18s WALL ( 556 calls) cdiaghg : 37.64s CPU 35.12s WALL ( 776 calls) cegterg:over : 8.63s CPU 8.67s WALL ( 556 calls) cegterg:upda : 8.54s CPU 6.68s WALL ( 556 calls) cegterg:last : 2.61s CPU 2.62s WALL ( 220 calls) cdiaghg:chol : 1.79s CPU 1.75s WALL ( 776 calls) cdiaghg:inve : 1.40s CPU 1.30s WALL ( 776 calls) cdiaghg:para : 2.83s CPU 2.69s WALL ( 1552 calls) Called by h_psi: h_psi:vloc : 127.55s CPU 84.76s WALL ( 787 calls) h_psi:vnl : 30.54s CPU 21.09s WALL ( 787 calls) add_vuspsi : 15.50s CPU 10.70s WALL ( 787 calls) General routines calbec : 24.30s CPU 15.13s WALL ( 1007 calls) fft : 0.96s CPU 0.53s WALL ( 635 calls) ffts : 0.21s CPU 0.09s WALL ( 164 calls) fftw : 157.13s CPU 99.89s WALL ( 441108 calls) interpolate : 0.32s CPU 0.17s WALL ( 164 calls) Parallel routines fft_scatter : 97.26s CPU 65.26s WALL ( 441907 calls) PWSCF : 5m21.29s CPU 3m44.51s WALL This run was terminated on: 0:33:41 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=