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 54 45 12 2590 1941 280 Max 55 46 13 2599 1964 287 Sum 3953 3281 889 186863 140329 20377 bravais-lattice index = 14 lattice parameter (alat) = 12.3777 a.u. unit-cell volume = 1896.3583 (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)= 12.377705 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: 186863 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 140329 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 498, 164) NL pseudopotentials 1.37 Mb ( 249, 360) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2599) G-vector shells 0.01 Mb ( 708) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.98 Mb ( 498, 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 6.0 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 = 5.4 total cpu time spent up to now is 22.2 secs total energy = -912.58458202 Ry Harris-Foulkes estimate = -915.78213750 Ry estimated scf accuracy < 4.33823144 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 4.0 total cpu time spent up to now is 35.9 secs total energy = -913.46752076 Ry Harris-Foulkes estimate = -915.91835265 Ry estimated scf accuracy < 5.12393465 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 2.6 total cpu time spent up to now is 44.7 secs total energy = -913.84167656 Ry Harris-Foulkes estimate = -914.04071955 Ry estimated scf accuracy < 0.44934193 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 4.3 total cpu time spent up to now is 61.0 secs total energy = -914.57002397 Ry Harris-Foulkes estimate = -914.70190656 Ry estimated scf accuracy < 0.56243445 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 68.9 secs total energy = -914.50358263 Ry Harris-Foulkes estimate = -914.57982733 Ry estimated scf accuracy < 0.29118919 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 2.9 total cpu time spent up to now is 78.8 secs total energy = -914.53638012 Ry Harris-Foulkes estimate = -914.54301745 Ry estimated scf accuracy < 0.03057950 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 2.9 total cpu time spent up to now is 87.9 secs total energy = -914.53308030 Ry Harris-Foulkes estimate = -914.53846712 Ry estimated scf accuracy < 0.01451688 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 4.5 total cpu time spent up to now is 101.0 secs total energy = -914.53814188 Ry Harris-Foulkes estimate = -914.53813753 Ry estimated scf accuracy < 0.00007892 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-08, avg # of iterations = 4.1 total cpu time spent up to now is 116.8 secs total energy = -914.53826763 Ry Harris-Foulkes estimate = -914.53831994 Ry estimated scf accuracy < 0.00064828 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-08, avg # of iterations = 1.0 total cpu time spent up to now is 124.8 secs total energy = -914.53811708 Ry Harris-Foulkes estimate = -914.53827085 Ry estimated scf accuracy < 0.00050956 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-08, avg # of iterations = 3.8 total cpu time spent up to now is 137.7 secs total energy = -914.53814740 Ry Harris-Foulkes estimate = -914.53816084 Ry estimated scf accuracy < 0.00006776 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 1.0 total cpu time spent up to now is 145.9 secs total energy = -914.53813069 Ry Harris-Foulkes estimate = -914.53814821 Ry estimated scf accuracy < 0.00004026 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 4.3 total cpu time spent up to now is 158.1 secs total energy = -914.53814128 Ry Harris-Foulkes estimate = -914.53814139 Ry estimated scf accuracy < 0.00000019 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 4.1 total cpu time spent up to now is 172.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17557 PWs) bands (ev): -47.5706 -47.5706 -47.5704 -47.5704 -47.5704 -47.5704 -47.5704 -47.5704 -23.2974 -23.2974 -23.1316 -23.1316 -23.1316 -23.1316 -23.1316 -23.1316 -19.6068 -19.6068 -19.6068 -19.6068 -19.6039 -19.6039 -19.5991 -19.5991 -19.4380 -19.4380 -19.4380 -19.4380 -19.4337 -19.4337 -19.4337 -19.4337 -19.4186 -19.4186 -19.4115 -19.4115 -19.4115 -19.4115 -19.4069 -19.4069 -18.1740 -18.1740 -18.1576 -18.1576 -18.1576 -18.1576 -17.8324 -17.8324 -17.8324 -17.8324 -17.8144 -17.8144 -17.7939 -17.7939 -17.7939 -17.7939 -7.1865 -7.1865 -6.4642 -6.4642 -6.4614 -6.4614 -6.4614 -6.4614 -4.9912 -4.9912 -4.9748 -4.9748 -4.9748 -4.9748 -4.6766 -4.6766 -4.3498 -4.3498 -4.3306 -4.3306 -4.3306 -4.3306 -3.3577 -3.3577 -3.3577 -3.3577 -3.2484 -3.2484 -3.2484 -3.2484 -3.2329 -3.2329 -0.9865 -0.9865 -0.9753 -0.9753 -0.9753 -0.9753 -0.7450 -0.7450 -0.7450 -0.7450 -0.4457 -0.4457 -0.4348 -0.4348 -0.4348 -0.4348 0.0524 0.0524 0.0558 0.0558 0.0558 0.0558 1.3253 1.3253 1.3297 1.3297 1.3297 1.3297 1.4526 1.4526 1.4747 1.4747 1.4747 1.4747 2.2533 2.2533 2.2533 2.2533 2.2542 2.2542 3.4613 3.4613 5.2093 5.2093 5.2093 5.2093 5.2111 5.2111 7.2891 7.2891 9.1998 9.1998 9.2016 9.2016 9.2016 9.2016 9.5081 9.5081 10.4389 10.4389 10.4454 10.4454 10.4454 10.4454 11.2093 11.2093 11.2117 11.2117 11.2117 11.2117 11.6627 11.6627 11.6775 11.6775 11.6775 11.6775 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 ( 17480 PWs) bands (ev): -47.5706 -47.5706 -47.5705 -47.5705 -47.5704 -47.5704 -47.5704 -47.5704 -23.2797 -23.2797 -23.1767 -23.1767 -23.1260 -23.1260 -23.1118 -23.1118 -19.6066 -19.6064 -19.6051 -19.6047 -19.6033 -19.6031 -19.5994 -19.5991 -19.4385 -19.4371 -19.4365 -19.4360 -19.4336 -19.4334 -19.4333 -19.4327 -19.4168 -19.4163 -19.4120 -19.4109 -19.4107 -19.4102 -19.4075 -19.4064 -18.2190 -18.2061 -18.1839 -18.1764 -18.0701 -18.0623 -17.8485 -17.8459 -17.8320 -17.8295 -17.8272 -17.8188 -17.8124 -17.8029 -17.8018 -17.7914 -7.0854 -7.0851 -6.5666 -6.5653 -6.4607 -6.4605 -6.4508 -6.4507 -5.3231 -5.3174 -5.0950 -5.0842 -4.7693 -4.7582 -4.6250 -4.6049 -4.3835 -4.3743 -4.1301 -4.1185 -4.1072 -4.0996 -3.5452 -3.5407 -3.4229 -3.4208 -3.3315 -3.3245 -3.2010 -3.1925 -3.1644 -3.1420 -1.1324 -1.1242 -1.1227 -1.1191 -0.8752 -0.8695 -0.7679 -0.7671 -0.6175 -0.6138 -0.5594 -0.5576 -0.5147 -0.5128 -0.4390 -0.4380 0.0664 0.0687 0.0826 0.0828 0.3174 0.3214 1.1175 1.1253 1.3184 1.3193 1.3713 1.3763 1.4354 1.4366 1.4671 1.4688 1.6348 1.6394 2.1251 2.1267 2.2599 2.2618 2.2942 2.2948 3.6812 3.6819 4.8116 4.8127 5.2291 5.2297 5.3400 5.3417 7.5202 7.5206 8.6815 8.6821 9.1808 9.1817 9.4484 9.4509 9.7104 9.7117 10.2935 10.2945 10.4744 10.4772 10.5291 10.5331 10.6380 10.6406 11.0140 11.0140 11.4774 11.4785 11.4917 11.4963 11.7001 11.7106 11.9010 11.9037 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 ( 17496 PWs) bands (ev): -47.5705 -47.5705 -47.5705 -47.5705 -47.5704 -47.5704 -47.5704 -47.5704 -23.2334 -23.2334 -23.2334 -23.2334 -23.1147 -23.1147 -23.1147 -23.1147 -19.6051 -19.6051 -19.6049 -19.6049 -19.6009 -19.6009 -19.6008 -19.6008 -19.4375 -19.4375 -19.4351 -19.4351 -19.4331 -19.4331 -19.4323 -19.4323 -19.4129 -19.4129 -19.4128 -19.4128 -19.4093 -19.4093 -19.4075 -19.4075 -18.2161 -18.2161 -18.2040 -18.2040 -17.9495 -17.9495 -17.9441 -17.9441 -17.8264 -17.8264 -17.8241 -17.8241 -17.8067 -17.8067 -17.8010 -17.8010 -6.8264 -6.8264 -6.8258 -6.8258 -6.4573 -6.4573 -6.4567 -6.4567 -5.3103 -5.3103 -5.3103 -5.3103 -4.7094 -4.7094 -4.7003 -4.7003 -4.0646 -4.0646 -4.0467 -4.0467 -3.8239 -3.8239 -3.8173 -3.8173 -3.4570 -3.4570 -3.4562 -3.4562 -3.1580 -3.1580 -3.1339 -3.1339 -1.2196 -1.2196 -1.2108 -1.2108 -0.7284 -0.7284 -0.7249 -0.7249 -0.7198 -0.7198 -0.7127 -0.7127 -0.4663 -0.4663 -0.4653 -0.4653 0.1043 0.1043 0.1061 0.1061 0.7438 0.7438 0.7499 0.7499 1.3595 1.3595 1.3603 1.3603 1.4262 1.4262 1.4309 1.4309 1.9069 1.9069 1.9099 1.9099 2.2800 2.2800 2.2817 2.2817 4.2197 4.2197 4.2208 4.2208 5.2994 5.2994 5.3011 5.3011 8.0637 8.0637 8.0643 8.0643 9.3048 9.3048 9.3066 9.3066 10.0561 10.0561 10.0576 10.0576 10.4899 10.4899 10.4934 10.4934 10.7195 10.7195 10.7208 10.7208 11.3553 11.3553 11.3558 11.3558 11.7529 11.7529 11.7601 11.7601 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 ( 17591 PWs) bands (ev): -47.5706 -47.5706 -47.5705 -47.5705 -47.5704 -47.5704 -47.5704 -47.5704 -23.2643 -23.2643 -23.1874 -23.1873 -23.1328 -23.1327 -23.1119 -23.1119 -19.6061 -19.6052 -19.6044 -19.6033 -19.6030 -19.6026 -19.5997 -19.5993 -19.4375 -19.4367 -19.4353 -19.4349 -19.4336 -19.4330 -19.4327 -19.4324 -19.4152 -19.4147 -19.4116 -19.4108 -19.4100 -19.4099 -19.4076 -19.4065 -18.2210 -18.2133 -18.1697 -18.1694 -18.0562 -18.0438 -17.8897 -17.8866 -17.8297 -17.8279 -17.8214 -17.8157 -17.8114 -17.8039 -17.7964 -17.7878 -6.9957 -6.9951 -6.5486 -6.5473 -6.5416 -6.5407 -6.4645 -6.4640 -5.3558 -5.3461 -5.1649 -5.1558 -4.8522 -4.8358 -4.7258 -4.7073 -4.1771 -4.1742 -4.0412 -4.0292 -3.9334 -3.9202 -3.6096 -3.6046 -3.5373 -3.5259 -3.3406 -3.3192 -3.1905 -3.1844 -3.1610 -3.1427 -1.2196 -1.2151 -1.1135 -1.1117 -0.9274 -0.9234 -0.6947 -0.6935 -0.6318 -0.6259 -0.6169 -0.6107 -0.5005 -0.4927 -0.4648 -0.4567 0.0923 0.0945 0.1096 0.1111 0.4325 0.4356 0.9958 0.9991 1.3167 1.3175 1.3947 1.3968 1.4240 1.4293 1.4776 1.4797 1.7105 1.7146 2.0842 2.0868 2.2324 2.2334 2.2914 2.2921 3.8718 3.8729 4.7459 4.7466 5.1061 5.1065 5.3184 5.3185 7.7176 7.7180 8.6442 8.6447 9.0138 9.0143 9.4102 9.4129 9.7415 9.7427 10.1169 10.1178 10.4089 10.4096 10.5376 10.5420 10.6288 10.6326 11.1549 11.1591 11.4265 11.4285 11.5034 11.5059 11.6694 11.6765 11.9216 11.9298 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 ( 17620 PWs) bands (ev): -47.5706 -47.5706 -47.5706 -47.5706 -47.5704 -47.5704 -47.5704 -47.5704 -23.2257 -23.2257 -23.2257 -23.2257 -23.1235 -23.1235 -23.1235 -23.1235 -19.6043 -19.6043 -19.6035 -19.6035 -19.6014 -19.6014 -19.6003 -19.6003 -19.4362 -19.4362 -19.4342 -19.4342 -19.4329 -19.4329 -19.4321 -19.4321 -19.4122 -19.4122 -19.4113 -19.4113 -19.4090 -19.4090 -19.4077 -19.4077 -18.2006 -18.2006 -18.1902 -18.1902 -17.9796 -17.9796 -17.9702 -17.9702 -17.8251 -17.8251 -17.8189 -17.8189 -17.8005 -17.8005 -17.7945 -17.7945 -6.7701 -6.7701 -6.7691 -6.7691 -6.5018 -6.5018 -6.5009 -6.5009 -5.2992 -5.2992 -5.2975 -5.2975 -4.8438 -4.8438 -4.8389 -4.8389 -3.9228 -3.9228 -3.9101 -3.9101 -3.7940 -3.7940 -3.7814 -3.7814 -3.5033 -3.5033 -3.4857 -3.4857 -3.1672 -3.1672 -3.1469 -3.1469 -1.2178 -1.2178 -1.2108 -1.2108 -0.8345 -0.8345 -0.8276 -0.8276 -0.6182 -0.6182 -0.6133 -0.6133 -0.4821 -0.4821 -0.4751 -0.4751 0.1298 0.1298 0.1320 0.1320 0.7088 0.7088 0.7119 0.7119 1.3393 1.3393 1.3401 1.3401 1.4661 1.4661 1.4699 1.4699 1.9174 1.9174 1.9205 1.9205 2.2533 2.2533 2.2554 2.2554 4.3306 4.3306 4.3323 4.3323 5.1792 5.1792 5.1811 5.1811 8.1984 8.1984 8.1995 8.1995 9.1595 9.1595 9.1617 9.1617 9.8580 9.8580 9.8592 9.8592 10.4640 10.4640 10.4687 10.4687 10.9119 10.9119 10.9160 10.9160 11.4397 11.4397 11.4450 11.4450 11.7921 11.7921 11.8023 11.8023 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 ( 17564 PWs) bands (ev): -47.5705 -47.5705 -47.5705 -47.5705 -47.5704 -47.5704 -47.5704 -47.5704 -23.2163 -23.2163 -23.2163 -23.2163 -23.1339 -23.1339 -23.1339 -23.1339 -19.6024 -19.6024 -19.6024 -19.6024 -19.6010 -19.6010 -19.6010 -19.6010 -19.4341 -19.4341 -19.4341 -19.4341 -19.4321 -19.4321 -19.4321 -19.4321 -19.4100 -19.4100 -19.4100 -19.4100 -19.4086 -19.4086 -19.4086 -19.4086 -18.1768 -18.1768 -18.1768 -18.1768 -18.0049 -18.0049 -18.0049 -18.0049 -17.8211 -17.8211 -17.8211 -17.8211 -17.7907 -17.7907 -17.7907 -17.7907 -6.6653 -6.6653 -6.6653 -6.6653 -6.5935 -6.5935 -6.5935 -6.5935 -5.2835 -5.2835 -5.2835 -5.2835 -4.9473 -4.9473 -4.9473 -4.9473 -3.8785 -3.8785 -3.8785 -3.8785 -3.6718 -3.6718 -3.6718 -3.6718 -3.5241 -3.5241 -3.5241 -3.5241 -3.1921 -3.1921 -3.1921 -3.1921 -1.1838 -1.1838 -1.1838 -1.1838 -0.9466 -0.9466 -0.9466 -0.9466 -0.5413 -0.5413 -0.5413 -0.5413 -0.4699 -0.4699 -0.4699 -0.4699 0.1527 0.1527 0.1527 0.1527 0.6624 0.6624 0.6624 0.6624 1.3278 1.3278 1.3278 1.3278 1.5012 1.5012 1.5012 1.5012 1.9362 1.9362 1.9362 1.9362 2.2217 2.2217 2.2217 2.2217 4.4910 4.4910 4.4910 4.4910 5.0130 5.0130 5.0130 5.0130 8.4391 8.4391 8.4391 8.4391 8.8463 8.8463 8.8463 8.8463 9.8454 9.8454 9.8454 9.8454 10.3662 10.3662 10.3662 10.3662 11.0826 11.0826 11.0826 11.0826 11.6339 11.6339 11.6339 11.6339 11.6506 11.6506 11.6506 11.6506 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 ( 17551 PWs) bands (ev): -47.5706 -47.5706 -47.5705 -47.5705 -47.5704 -47.5704 -47.5704 -47.5704 -23.2504 -23.2504 -23.1898 -23.1898 -23.1408 -23.1408 -23.1173 -23.1173 -19.6052 -19.6038 -19.6037 -19.6029 -19.6020 -19.6019 -19.5997 -19.5991 -19.4362 -19.4359 -19.4343 -19.4338 -19.4329 -19.4326 -19.4324 -19.4318 -19.4136 -19.4133 -19.4106 -19.4105 -19.4098 -19.4088 -19.4074 -19.4065 -18.2134 -18.2068 -18.1602 -18.1545 -18.0601 -18.0439 -17.9290 -17.9231 -17.8254 -17.8247 -17.8138 -17.8119 -17.8100 -17.7989 -17.7976 -17.7857 -6.9169 -6.9161 -6.5429 -6.5423 -6.5344 -6.5343 -6.5302 -6.5300 -5.3534 -5.3415 -5.2041 -5.1974 -4.9260 -4.9077 -4.8262 -4.8096 -4.0186 -4.0161 -4.0044 -3.9927 -3.7727 -3.7634 -3.6621 -3.6606 -3.6071 -3.5994 -3.3348 -3.3251 -3.2098 -3.2076 -3.1686 -3.1561 -1.2247 -1.2211 -1.0578 -1.0548 -0.9970 -0.9907 -0.7176 -0.7153 -0.6279 -0.6259 -0.6123 -0.6100 -0.4947 -0.4872 -0.4508 -0.4420 0.1044 0.1045 0.1195 0.1200 0.4728 0.4745 0.8640 0.8652 1.3403 1.3428 1.4201 1.4228 1.4563 1.4579 1.4711 1.4739 1.7608 1.7636 2.0671 2.0702 2.1981 2.1984 2.2722 2.2733 4.0364 4.0377 4.7365 4.7375 5.0135 5.0146 5.2468 5.2473 7.8892 7.8894 8.6417 8.6418 8.9774 8.9780 9.3321 9.3351 9.6815 9.6825 9.8637 9.8671 10.3579 10.3591 10.4716 10.4748 10.8182 10.8203 11.1120 11.1173 11.4197 11.4227 11.5256 11.5283 11.8370 11.8391 12.0085 12.0193 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 ( 17546 PWs) bands (ev): -47.5705 -47.5705 -47.5705 -47.5705 -47.5704 -47.5704 -47.5704 -47.5704 -23.2167 -23.2167 -23.2167 -23.2167 -23.1335 -23.1335 -23.1335 -23.1335 -19.6034 -19.6034 -19.6026 -19.6026 -19.6008 -19.6008 -19.5999 -19.5999 -19.4349 -19.4349 -19.4333 -19.4333 -19.4324 -19.4324 -19.4315 -19.4315 -19.4113 -19.4113 -19.4103 -19.4103 -19.4085 -19.4085 -19.4073 -19.4073 -18.1839 -18.1839 -18.1743 -18.1743 -18.0082 -18.0082 -17.9971 -17.9971 -17.8212 -17.8212 -17.8120 -17.8120 -17.7998 -17.7998 -17.7906 -17.7906 -6.7235 -6.7235 -6.7222 -6.7222 -6.5285 -6.5285 -6.5273 -6.5273 -5.2946 -5.2946 -5.2860 -5.2860 -4.9446 -4.9446 -4.9305 -4.9305 -3.8739 -3.8739 -3.8620 -3.8620 -3.7600 -3.7600 -3.7458 -3.7458 -3.4934 -3.4934 -3.4731 -3.4731 -3.1996 -3.1996 -3.1811 -3.1811 -1.1656 -1.1656 -1.1588 -1.1588 -0.8724 -0.8724 -0.8658 -0.8658 -0.5897 -0.5897 -0.5857 -0.5857 -0.4786 -0.4786 -0.4716 -0.4716 0.1313 0.1313 0.1330 0.1330 0.6217 0.6217 0.6241 0.6241 1.3861 1.3861 1.3885 1.3885 1.4777 1.4777 1.4815 1.4815 1.9312 1.9312 1.9341 1.9341 2.2171 2.2171 2.2188 2.2188 4.4282 4.4282 4.4297 4.4297 5.0839 5.0839 5.0855 5.0855 8.3139 8.3139 8.3148 8.3148 9.0926 9.0926 9.0939 9.0939 9.7277 9.7277 9.7306 9.7306 10.3302 10.3302 10.3343 10.3343 10.9741 10.9741 10.9778 10.9778 11.6070 11.6070 11.6109 11.6109 11.7736 11.7736 11.7785 11.7785 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 ( 17512 PWs) bands (ev): -47.5705 -47.5705 -47.5705 -47.5705 -47.5704 -47.5704 -47.5704 -47.5704 -23.2048 -23.2048 -23.2048 -23.2048 -23.1465 -23.1465 -23.1465 -23.1465 -19.6018 -19.6018 -19.6017 -19.6017 -19.6004 -19.6004 -19.6002 -19.6002 -19.4332 -19.4332 -19.4329 -19.4329 -19.4317 -19.4317 -19.4312 -19.4312 -19.4098 -19.4098 -19.4089 -19.4089 -19.4079 -19.4079 -19.4078 -19.4078 -18.1587 -18.1587 -18.1541 -18.1541 -18.0390 -18.0390 -18.0322 -18.0322 -17.8161 -17.8161 -17.8111 -17.8111 -17.7954 -17.7954 -17.7880 -17.7880 -6.6404 -6.6404 -6.6399 -6.6399 -6.5909 -6.5909 -6.5898 -6.5898 -5.2739 -5.2739 -5.2677 -5.2677 -5.0419 -5.0419 -5.0323 -5.0323 -3.8452 -3.8452 -3.8372 -3.8372 -3.6984 -3.6984 -3.6973 -3.6973 -3.4707 -3.4707 -3.4702 -3.4702 -3.2351 -3.2351 -3.2304 -3.2304 -1.0868 -1.0868 -1.0831 -1.0831 -0.9321 -0.9321 -0.9281 -0.9281 -0.5407 -0.5407 -0.5391 -0.5391 -0.4972 -0.4972 -0.4945 -0.4945 0.1583 0.1583 0.1584 0.1584 0.5180 0.5180 0.5182 0.5182 1.4095 1.4095 1.4112 1.4112 1.5080 1.5080 1.5112 1.5112 1.9591 1.9591 1.9603 1.9603 2.1702 2.1702 2.1703 2.1703 4.5724 4.5724 4.5725 4.5725 4.9423 4.9423 4.9428 4.9428 8.5173 8.5173 8.5176 8.5176 8.8823 8.8823 8.8828 8.8828 9.7051 9.7051 9.7080 9.7080 10.1938 10.1938 10.1962 10.1962 11.0618 11.0618 11.0626 11.0626 11.4657 11.4657 11.4672 11.4672 11.9241 11.9241 11.9284 11.9284 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 ( 17592 PWs) bands (ev): -47.5705 -47.5705 -47.5705 -47.5705 -47.5705 -47.5705 -47.5705 -47.5705 -23.1761 -23.1761 -23.1761 -23.1761 -23.1761 -23.1761 -23.1761 -23.1761 -19.6005 -19.6005 -19.6004 -19.6004 -19.6004 -19.6004 -19.6004 -19.6004 -19.4318 -19.4318 -19.4318 -19.4318 -19.4318 -19.4318 -19.4308 -19.4308 -19.4088 -19.4088 -19.4077 -19.4077 -19.4077 -19.4077 -19.4077 -19.4077 -18.1120 -18.1120 -18.0971 -18.0971 -18.0971 -18.0971 -18.0971 -18.0971 -17.8038 -17.8038 -17.8038 -17.8038 -17.8038 -17.8038 -17.7875 -17.7875 -6.6013 -6.6013 -6.6013 -6.6013 -6.6013 -6.6013 -6.5990 -6.5990 -5.2073 -5.2073 -5.1863 -5.1863 -5.1863 -5.1863 -5.1863 -5.1863 -3.7675 -3.7675 -3.7675 -3.7675 -3.7675 -3.7675 -3.7580 -3.7580 -3.3477 -3.3477 -3.3477 -3.3477 -3.3477 -3.3477 -3.3387 -3.3387 -0.9491 -0.9491 -0.9361 -0.9361 -0.9361 -0.9361 -0.9361 -0.9361 -0.5419 -0.5419 -0.5419 -0.5419 -0.5419 -0.5419 -0.5336 -0.5336 0.2739 0.2739 0.2739 0.2739 0.2739 0.2739 0.2740 0.2740 1.4967 1.4967 1.4967 1.4967 1.4967 1.4967 1.5045 1.5045 2.0517 2.0517 2.0517 2.0517 2.0517 2.0517 2.0525 2.0525 4.7626 4.7626 4.7626 4.7626 4.7626 4.7626 4.7633 4.7633 8.7387 8.7387 8.7394 8.7394 8.7394 8.7394 8.7394 8.7394 9.8160 9.8160 9.8241 9.8241 9.8241 9.8241 9.8241 9.8241 11.1701 11.1701 11.1705 11.1705 11.1705 11.1705 11.1705 11.1705 12.3158 12.3158 12.3164 12.3216 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 ( 17620 PWs) bands (ev): -47.5706 -47.5706 -47.5706 -47.5706 -47.5704 -47.5704 -47.5704 -47.5704 -23.2257 -23.2257 -23.2257 -23.2257 -23.1235 -23.1235 -23.1235 -23.1235 -19.6042 -19.6042 -19.6037 -19.6037 -19.6011 -19.6011 -19.6005 -19.6005 -19.4362 -19.4362 -19.4343 -19.4343 -19.4329 -19.4329 -19.4320 -19.4320 -19.4122 -19.4122 -19.4114 -19.4114 -19.4092 -19.4092 -19.4075 -19.4075 -18.2005 -18.2005 -18.1902 -18.1902 -17.9796 -17.9796 -17.9700 -17.9700 -17.8255 -17.8255 -17.8192 -17.8192 -17.8005 -17.8005 -17.7940 -17.7940 -6.7701 -6.7701 -6.7688 -6.7688 -6.5022 -6.5022 -6.5007 -6.5007 -5.3052 -5.3052 -5.2956 -5.2956 -4.8436 -4.8436 -4.8276 -4.8276 -3.9396 -3.9396 -3.9285 -3.9285 -3.7940 -3.7940 -3.7800 -3.7800 -3.4807 -3.4807 -3.4611 -3.4611 -3.1787 -3.1787 -3.1550 -3.1550 -1.2189 -1.2189 -1.2116 -1.2116 -0.8474 -0.8474 -0.8420 -0.8420 -0.6046 -0.6046 -0.6024 -0.6024 -0.4721 -0.4721 -0.4688 -0.4688 0.1213 0.1213 0.1228 0.1228 0.7100 0.7100 0.7147 0.7147 1.3526 1.3526 1.3538 1.3538 1.4539 1.4539 1.4566 1.4566 1.9172 1.9172 1.9202 1.9202 2.2533 2.2533 2.2546 2.2546 4.3313 4.3313 4.3327 4.3327 5.1798 5.1798 5.1814 5.1814 8.1994 8.1994 8.2001 8.2001 9.1406 9.1406 9.1413 9.1413 9.9147 9.9147 9.9171 9.9171 10.4068 10.4068 10.4101 10.4101 10.9174 10.9174 10.9230 10.9230 11.4762 11.4762 11.4784 11.4784 11.7680 11.7680 11.7736 11.7736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.7288 ev ! total energy = -914.53814142 Ry Harris-Foulkes estimate = -914.53814142 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -596.13254693 Ry hartree contribution = 357.70598355 Ry xc contribution = -194.96113939 Ry ewald contribution = -481.15043865 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file NaClO3.save init_run : 7.48s CPU 4.08s WALL ( 1 calls) electrons : 232.51s CPU 166.24s WALL ( 1 calls) Called by init_run: wfcinit : 6.39s CPU 3.43s WALL ( 1 calls) potinit : 0.14s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 189.87s CPU 143.25s WALL ( 14 calls) sum_band : 37.91s CPU 20.32s WALL ( 14 calls) v_of_rho : 0.26s CPU 0.14s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.26s CPU 0.14s WALL ( 15 calls) newd : 4.31s CPU 2.44s WALL ( 15 calls) mix_rho : 0.22s CPU 0.11s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.29s WALL ( 319 calls) cegterg : 184.00s CPU 140.19s WALL ( 154 calls) Called by sum_band: sum_band:bec : 3.68s CPU 1.88s WALL ( 154 calls) addusdens : 1.44s CPU 0.93s WALL ( 14 calls) Called by *egterg: h_psi : 118.40s CPU 80.69s WALL ( 669 calls) s_psi : 11.00s CPU 8.18s WALL ( 669 calls) g_psi : 0.19s CPU 0.15s WALL ( 504 calls) cdiaghg : 35.52s CPU 33.76s WALL ( 658 calls) cegterg:over : 7.48s CPU 7.51s WALL ( 504 calls) cegterg:upda : 7.14s CPU 6.02s WALL ( 504 calls) cegterg:last : 1.91s CPU 1.95s WALL ( 154 calls) cdiaghg:chol : 1.77s CPU 1.72s WALL ( 658 calls) cdiaghg:inve : 1.37s CPU 1.28s WALL ( 658 calls) cdiaghg:para : 2.67s CPU 2.66s WALL ( 1316 calls) Called by h_psi: h_psi:vloc : 95.21s CPU 64.38s WALL ( 669 calls) h_psi:vnl : 22.83s CPU 16.09s WALL ( 669 calls) add_vuspsi : 11.54s CPU 8.16s WALL ( 669 calls) General routines calbec : 17.91s CPU 11.29s WALL ( 823 calls) fft : 0.65s CPU 0.34s WALL ( 449 calls) ffts : 0.09s CPU 0.06s WALL ( 116 calls) fftw : 115.43s CPU 74.77s WALL ( 337260 calls) interpolate : 0.22s CPU 0.12s WALL ( 116 calls) Parallel routines fft_scatter : 70.26s CPU 48.35s WALL ( 337825 calls) PWSCF : 4m 7.51s CPU 2m59.27s WALL This run was terminated on: 0:32:55 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=