Program PWSCF v.5.4.0 starts on 22Mar2017 at 0:29:57 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 2607 1947 282 Max 57 46 13 2609 1972 289 Sum 3985 3289 901 187751 141097 20479 bravais-lattice index = 14 lattice parameter (alat) = 12.3966 a.u. unit-cell volume = 1905.0572 (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)= 12.396602 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: 187751 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 141097 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 504, 164) NL pseudopotentials 1.38 Mb ( 252, 360) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2608) G-vector shells 0.01 Mb ( 665) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.04 Mb ( 504, 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 6.8 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 20.1 secs total energy = -911.17439282 Ry Harris-Foulkes estimate = -915.44195993 Ry estimated scf accuracy < 5.37976223 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 total cpu time spent up to now is 39.2 secs total energy = -911.91007750 Ry Harris-Foulkes estimate = -918.69173634 Ry estimated scf accuracy < 17.42609270 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.5 total cpu time spent up to now is 56.7 secs total energy = -914.61695755 Ry Harris-Foulkes estimate = -914.65256098 Ry estimated scf accuracy < 0.12084063 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-05, avg # of iterations = 3.7 total cpu time spent up to now is 70.9 secs total energy = -914.64013998 Ry Harris-Foulkes estimate = -914.64243887 Ry estimated scf accuracy < 0.00798979 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 4.0 total cpu time spent up to now is 87.9 secs total energy = -914.64312883 Ry Harris-Foulkes estimate = -914.64513610 Ry estimated scf accuracy < 0.00560640 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 97.7 secs total energy = -914.64358565 Ry Harris-Foulkes estimate = -914.64376080 Ry estimated scf accuracy < 0.00048857 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 4.0 total cpu time spent up to now is 113.1 secs total energy = -914.64388796 Ry Harris-Foulkes estimate = -914.64391718 Ry estimated scf accuracy < 0.00010855 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-08, avg # of iterations = 1.0 total cpu time spent up to now is 122.7 secs total energy = -914.64386714 Ry Harris-Foulkes estimate = -914.64389109 Ry estimated scf accuracy < 0.00005060 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 137.5 secs total energy = -914.64388593 Ry Harris-Foulkes estimate = -914.64388984 Ry estimated scf accuracy < 0.00000722 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-09, avg # of iterations = 3.9 total cpu time spent up to now is 151.3 secs total energy = -914.64388710 Ry Harris-Foulkes estimate = -914.64388715 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-11, avg # of iterations = 4.0 total cpu time spent up to now is 169.9 secs total energy = -914.64388747 Ry Harris-Foulkes estimate = -914.64388762 Ry estimated scf accuracy < 0.00000032 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-11, avg # of iterations = 3.0 total cpu time spent up to now is 185.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17557 PWs) bands (ev): -47.0289 -47.0289 -47.0286 -47.0286 -47.0286 -47.0286 -47.0286 -47.0286 -19.1577 -19.1577 -19.1489 -19.1489 -19.1489 -19.1489 -19.0852 -19.0852 -18.9935 -18.9935 -18.9935 -18.9935 -18.9763 -18.9763 -18.9224 -18.9224 -18.9224 -18.9224 -18.9206 -18.9206 -18.9036 -18.9036 -18.9036 -18.9036 -18.6067 -18.6067 -18.2124 -18.2124 -18.2105 -18.2105 -18.2105 -18.2105 -15.3890 -15.3890 -15.3833 -15.3833 -15.3833 -15.3833 -14.8748 -14.8748 -14.8690 -14.8690 -14.8690 -14.8690 -14.8563 -14.8563 -14.8563 -14.8563 -10.0746 -10.0746 -9.4304 -9.4304 -9.4302 -9.4302 -9.4302 -9.4302 -4.3622 -4.3622 -4.3255 -4.3255 -4.3255 -4.3255 -3.5471 -3.5471 -3.5086 -3.5086 -3.5086 -3.5086 -3.2127 -3.2127 -3.2127 -3.2127 -3.0273 -3.0273 -2.7651 -2.7651 -2.7651 -2.7651 -2.7342 -2.7342 0.1520 0.1520 0.1603 0.1603 0.1603 0.1603 0.3659 0.3659 0.3734 0.3734 0.3734 0.3734 0.4115 0.4115 0.4115 0.4115 0.8827 0.8827 0.8827 0.8827 0.8860 0.8860 1.4836 1.4836 1.5707 1.5707 1.5806 1.5806 1.5806 1.5806 1.6988 1.6988 1.7017 1.7017 1.7017 1.7017 1.8690 1.8690 1.8690 1.8690 1.9249 1.9249 3.3195 3.3195 3.6090 3.6090 3.6205 3.6205 3.6205 3.6205 4.1781 4.1781 4.1851 4.1851 4.1851 4.1851 7.0545 7.0545 7.0828 7.0828 7.0828 7.0828 7.5390 7.5390 7.5598 7.5598 7.5598 7.5598 7.6196 7.6196 7.6196 7.6196 8.6414 8.6414 11.2104 11.2105 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 0.7651 0.7651 0.5845 0.5845 0.5845 0.5845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17628 PWs) bands (ev): -47.0288 -47.0288 -47.0287 -47.0287 -47.0286 -47.0286 -47.0286 -47.0286 -19.1725 -19.1694 -19.1462 -19.1446 -19.1326 -19.1189 -19.1011 -19.0900 -19.0274 -19.0194 -18.9833 -18.9821 -18.9652 -18.9611 -18.9434 -18.9370 -18.9224 -18.9213 -18.9201 -18.9185 -18.9058 -18.9051 -18.9043 -18.9038 -18.5404 -18.5398 -18.2686 -18.2674 -18.2175 -18.2150 -18.2046 -18.2028 -15.4364 -15.4320 -15.3867 -15.3842 -15.2365 -15.2335 -14.9326 -14.9316 -14.9166 -14.9122 -14.8788 -14.8756 -14.8537 -14.8520 -14.8481 -14.8445 -10.0224 -10.0222 -9.6292 -9.6289 -9.3892 -9.3892 -9.3282 -9.3281 -4.3692 -4.3579 -4.3461 -4.3449 -4.1738 -4.1606 -3.6210 -3.6093 -3.5176 -3.5173 -3.4967 -3.4863 -3.3031 -3.2901 -3.2798 -3.2688 -2.9361 -2.9218 -2.8301 -2.8202 -2.7525 -2.7482 -2.6789 -2.6493 0.0404 0.0440 0.1565 0.1585 0.2287 0.2302 0.2342 0.2348 0.3083 0.3119 0.3382 0.3386 0.4076 0.4112 0.4172 0.4193 0.7088 0.7154 0.9056 0.9069 1.1742 1.1801 1.2762 1.2889 1.3269 1.3326 1.5262 1.5270 1.6085 1.6100 1.6232 1.6284 1.7453 1.7553 1.7877 1.7938 1.9207 1.9226 2.0088 2.0101 2.4791 2.4821 3.3184 3.3188 3.5355 3.5431 3.5865 3.5913 3.6496 3.6506 3.8874 3.8902 4.2000 4.2032 4.2628 4.2679 7.0492 7.0676 7.0822 7.0842 7.1946 7.2096 7.4252 7.4446 7.4519 7.4577 7.5706 7.5781 7.6401 7.6502 7.6551 7.6567 8.9092 8.9094 10.5398 10.5407 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 0.9986 0.9976 0.9445 0.9230 0.1420 0.1330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17640 PWs) bands (ev): -47.0288 -47.0288 -47.0288 -47.0288 -47.0286 -47.0286 -47.0286 -47.0286 -19.1771 -19.1771 -19.1310 -19.1310 -19.1266 -19.1266 -19.0953 -19.0953 -19.0454 -19.0454 -18.9702 -18.9702 -18.9691 -18.9691 -18.9486 -18.9486 -18.9208 -18.9208 -18.9184 -18.9184 -18.9075 -18.9075 -18.9049 -18.9049 -18.3997 -18.3997 -18.3990 -18.3990 -18.2193 -18.2193 -18.2011 -18.2011 -15.4097 -15.4097 -15.4054 -15.4054 -15.0487 -15.0487 -15.0466 -15.0466 -14.9388 -14.9388 -14.9344 -14.9344 -14.8467 -14.8467 -14.8440 -14.8440 -9.8594 -9.8594 -9.8591 -9.8591 -9.3265 -9.3265 -9.3264 -9.3264 -4.3618 -4.3618 -4.3595 -4.3595 -3.8541 -3.8541 -3.8441 -3.8441 -3.4537 -3.4537 -3.4286 -3.4286 -3.4204 -3.4204 -3.4038 -3.4038 -2.8658 -2.8658 -2.8633 -2.8633 -2.6779 -2.6779 -2.6515 -2.6515 0.0650 0.0650 0.0652 0.0652 0.1610 0.1610 0.1646 0.1646 0.2954 0.2954 0.2997 0.2997 0.3975 0.3975 0.3980 0.3980 0.8172 0.8172 0.8224 0.8224 1.2188 1.2188 1.2192 1.2192 1.3789 1.3789 1.3809 1.3809 1.6207 1.6207 1.6227 1.6227 1.7578 1.7578 1.7672 1.7672 2.0825 2.0825 2.0853 2.0853 3.2022 3.2022 3.2029 3.2029 3.4287 3.4287 3.4296 3.4296 3.6434 3.6434 3.6462 3.6462 4.2473 4.2473 4.2517 4.2517 7.0846 7.0846 7.0937 7.0937 7.3414 7.3414 7.3489 7.3489 7.4299 7.4299 7.4426 7.4426 7.6805 7.6805 7.6837 7.6837 9.6170 9.6170 9.6176 9.6176 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 0.2062 0.2062 0.1749 0.1749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17659 PWs) bands (ev): -47.0288 -47.0288 -47.0287 -47.0287 -47.0287 -47.0287 -47.0286 -47.0286 -19.1746 -19.1675 -19.1609 -19.1344 -19.1216 -19.1124 -19.1077 -19.0938 -19.0377 -19.0211 -19.0086 -18.9728 -18.9607 -18.9596 -18.9442 -18.9400 -18.9234 -18.9206 -18.9195 -18.9173 -18.9077 -18.9063 -18.9052 -18.9035 -18.4907 -18.4848 -18.2728 -18.2659 -18.2498 -18.2443 -18.2247 -18.2092 -15.4251 -15.4223 -15.3692 -15.3691 -15.1926 -15.1880 -14.9917 -14.9901 -14.9389 -14.9368 -14.8679 -14.8639 -14.8611 -14.8591 -14.8397 -14.8348 -9.9744 -9.9743 -9.6766 -9.6762 -9.4092 -9.4092 -9.3165 -9.3165 -4.3445 -4.3340 -4.2864 -4.2700 -4.1389 -4.1156 -3.6797 -3.6725 -3.5204 -3.5046 -3.4958 -3.4822 -3.3476 -3.3350 -3.3281 -3.3183 -2.9342 -2.9170 -2.8421 -2.8302 -2.7279 -2.7238 -2.6412 -2.6191 0.0410 0.0451 0.1251 0.1309 0.1422 0.1475 0.2113 0.2143 0.2575 0.2616 0.3328 0.3352 0.3990 0.4032 0.4747 0.4799 0.7656 0.7699 0.7952 0.8046 1.1418 1.1508 1.2100 1.2180 1.4200 1.4273 1.4861 1.4915 1.5711 1.5723 1.6380 1.6442 1.8153 1.8169 1.8922 1.8980 1.9475 1.9518 2.0145 2.0195 2.7243 2.7269 3.3033 3.3052 3.4690 3.4755 3.6172 3.6218 3.6523 3.6552 3.7695 3.7748 4.1625 4.1653 4.2402 4.2437 7.0339 7.0506 7.1110 7.1247 7.2336 7.2487 7.3743 7.3922 7.4471 7.4598 7.5689 7.5820 7.6158 7.6243 7.6662 7.6835 9.1469 9.1476 10.5130 10.5145 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 0.6408 0.5597 0.1196 0.0990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17656 PWs) bands (ev): -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -19.1745 -19.1745 -19.1476 -19.1476 -19.1146 -19.1146 -19.0963 -19.0963 -19.0427 -19.0427 -18.9973 -18.9973 -18.9530 -18.9530 -18.9438 -18.9438 -18.9215 -18.9215 -18.9168 -18.9168 -18.9086 -18.9086 -18.9053 -18.9053 -18.3763 -18.3763 -18.3656 -18.3656 -18.2456 -18.2456 -18.2275 -18.2275 -15.3854 -15.3854 -15.3818 -15.3818 -15.0956 -15.0956 -15.0928 -15.0928 -14.9165 -14.9165 -14.9125 -14.9125 -14.8464 -14.8464 -14.8417 -14.8417 -9.8351 -9.8351 -9.8348 -9.8348 -9.3571 -9.3571 -9.3570 -9.3570 -4.2974 -4.2974 -4.2878 -4.2878 -3.8889 -3.8889 -3.8704 -3.8704 -3.4599 -3.4599 -3.4516 -3.4516 -3.4299 -3.4299 -3.4218 -3.4218 -2.8970 -2.8970 -2.8900 -2.8900 -2.6469 -2.6469 -2.6285 -2.6285 0.0381 0.0381 0.0412 0.0412 0.1524 0.1524 0.1577 0.1577 0.2740 0.2740 0.2792 0.2792 0.4792 0.4792 0.4832 0.4832 0.7530 0.7530 0.7573 0.7573 1.1308 1.1308 1.1341 1.1341 1.4601 1.4601 1.4629 1.4629 1.6150 1.6150 1.6207 1.6207 1.8914 1.8914 1.8936 1.8936 2.0341 2.0341 2.0375 2.0375 3.1718 3.1718 3.1763 3.1763 3.4578 3.4578 3.4644 3.4644 3.6624 3.6624 3.6650 3.6650 4.1801 4.1801 4.1840 4.1840 7.0683 7.0683 7.0762 7.0762 7.3637 7.3637 7.3766 7.3766 7.4309 7.4309 7.4410 7.4410 7.6728 7.6728 7.6797 7.6797 9.7860 9.7860 9.7869 9.7869 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 0.0606 0.0606 0.0505 0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17612 PWs) bands (ev): -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -19.1647 -19.1647 -19.1647 -19.1647 -19.1036 -19.1036 -19.1036 -19.1036 -19.0259 -19.0259 -19.0259 -19.0259 -18.9441 -18.9441 -18.9441 -18.9441 -18.9175 -18.9175 -18.9175 -18.9175 -18.9083 -18.9083 -18.9083 -18.9083 -18.3168 -18.3168 -18.3168 -18.3168 -18.2887 -18.2887 -18.2887 -18.2887 -15.3518 -15.3518 -15.3518 -15.3518 -15.1448 -15.1448 -15.1448 -15.1448 -14.8775 -14.8775 -14.8775 -14.8775 -14.8615 -14.8615 -14.8615 -14.8615 -9.8069 -9.8069 -9.8069 -9.8069 -9.3913 -9.3913 -9.3913 -9.3913 -4.1955 -4.1955 -4.1955 -4.1955 -3.9420 -3.9420 -3.9420 -3.9420 -3.4734 -3.4734 -3.4734 -3.4734 -3.4396 -3.4396 -3.4396 -3.4396 -2.9023 -2.9023 -2.9023 -2.9023 -2.6253 -2.6253 -2.6253 -2.6253 0.0540 0.0540 0.0540 0.0540 0.0840 0.0840 0.0840 0.0840 0.2794 0.2794 0.2794 0.2794 0.5510 0.5510 0.5510 0.5510 0.7377 0.7377 0.7377 0.7377 1.0852 1.0852 1.0852 1.0852 1.4887 1.4887 1.4887 1.4887 1.6083 1.6083 1.6083 1.6083 1.9783 1.9783 1.9783 1.9783 2.0063 2.0063 2.0063 2.0063 3.2316 3.2316 3.2316 3.2316 3.4102 3.4102 3.4102 3.4102 3.6978 3.6978 3.6978 3.6978 4.1101 4.1101 4.1101 4.1101 7.0500 7.0500 7.0500 7.0500 7.4054 7.4054 7.4054 7.4054 7.4364 7.4364 7.4364 7.4364 7.6644 7.6644 7.6644 7.6644 10.1294 10.1294 10.1294 10.1294 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 0.0048 0.0048 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17665 PWs) bands (ev): -47.0288 -47.0288 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -19.1732 -19.1658 -19.1648 -19.1339 -19.1215 -19.1185 -19.1048 -19.1005 -19.0369 -19.0240 -19.0120 -18.9685 -18.9658 -18.9622 -18.9474 -18.9376 -18.9227 -18.9201 -18.9169 -18.9163 -18.9080 -18.9065 -18.9059 -18.9041 -18.4459 -18.4458 -18.2738 -18.2695 -18.2589 -18.2522 -18.2424 -18.2418 -15.4077 -15.4053 -15.3574 -15.3558 -15.1867 -15.1811 -15.0520 -15.0505 -14.9330 -14.9318 -14.8683 -14.8672 -14.8429 -14.8416 -14.8361 -14.8308 -9.9268 -9.9268 -9.6854 -9.6851 -9.4421 -9.4420 -9.3340 -9.3339 -4.2898 -4.2748 -4.2413 -4.2243 -4.1165 -4.0873 -3.7340 -3.7304 -3.5128 -3.5005 -3.4984 -3.4791 -3.3850 -3.3793 -3.3537 -3.3479 -2.9249 -2.9145 -2.8618 -2.8612 -2.6906 -2.6888 -2.6575 -2.6377 0.0404 0.0412 0.0666 0.0666 0.1525 0.1547 0.1950 0.1958 0.2545 0.2630 0.3536 0.3600 0.4315 0.4386 0.5482 0.5538 0.6162 0.6206 0.8563 0.8644 1.1444 1.1495 1.1705 1.1733 1.4487 1.4531 1.4805 1.4811 1.5882 1.5973 1.6816 1.6829 1.7968 1.8000 1.8026 1.8099 2.0330 2.0337 2.0394 2.0446 2.8888 2.8907 3.3145 3.3162 3.4260 3.4325 3.5646 3.5669 3.6608 3.6612 3.7567 3.7644 4.1219 4.1247 4.1844 4.1858 7.0302 7.0461 7.1142 7.1259 7.2916 7.3059 7.3548 7.3838 7.4257 7.4374 7.5583 7.5684 7.5992 7.6052 7.6696 7.6907 9.3650 9.3659 10.5265 10.5273 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 0.9885 0.9863 0.0675 0.0657 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17612 PWs) bands (ev): -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -19.1716 -19.1716 -19.1496 -19.1496 -19.1221 -19.1221 -19.1027 -19.1027 -19.0339 -19.0339 -18.9954 -18.9954 -18.9613 -18.9613 -18.9415 -18.9415 -18.9207 -18.9207 -18.9130 -18.9130 -18.9092 -18.9092 -18.9052 -18.9052 -18.3551 -18.3551 -18.3453 -18.3453 -18.2627 -18.2627 -18.2464 -18.2464 -15.3671 -15.3671 -15.3639 -15.3639 -15.1470 -15.1470 -15.1436 -15.1436 -14.8887 -14.8887 -14.8851 -14.8851 -14.8412 -14.8412 -14.8365 -14.8365 -9.7982 -9.7982 -9.7980 -9.7980 -9.4017 -9.4017 -9.4016 -9.4016 -4.2317 -4.2317 -4.2204 -4.2204 -3.9181 -3.9181 -3.9023 -3.9023 -3.4800 -3.4800 -3.4641 -3.4641 -3.4405 -3.4405 -3.4203 -3.4203 -2.8940 -2.8940 -2.8846 -2.8846 -2.6743 -2.6743 -2.6588 -2.6588 0.0434 0.0434 0.0466 0.0466 0.1464 0.1464 0.1520 0.1520 0.3162 0.3162 0.3232 0.3232 0.4945 0.4945 0.4996 0.4996 0.7593 0.7593 0.7628 0.7628 1.0895 1.0895 1.0946 1.0946 1.4944 1.4944 1.5007 1.5007 1.6170 1.6170 1.6192 1.6192 1.8918 1.8918 1.8965 1.8965 1.9975 1.9975 2.0059 2.0059 3.2384 3.2384 3.2427 3.2427 3.3945 3.3945 3.3979 3.3979 3.7048 3.7048 3.7088 3.7088 4.1102 4.1102 4.1137 4.1137 7.0704 7.0704 7.0844 7.0844 7.3404 7.3404 7.3614 7.3614 7.4593 7.4593 7.4795 7.4795 7.6440 7.6440 7.6612 7.6612 9.9428 9.9428 9.9446 9.9446 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 0.0028 0.0028 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17660 PWs) bands (ev): -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -19.1658 -19.1658 -19.1561 -19.1561 -19.1239 -19.1239 -19.1129 -19.1129 -19.0185 -19.0185 -19.0041 -19.0041 -18.9633 -18.9633 -18.9423 -18.9423 -18.9189 -18.9189 -18.9108 -18.9108 -18.9077 -18.9077 -18.9071 -18.9071 -18.3132 -18.3132 -18.3092 -18.3092 -18.2921 -18.2921 -18.2896 -18.2896 -15.3387 -15.3387 -15.3373 -15.3373 -15.2006 -15.2006 -15.1984 -15.1984 -14.8530 -14.8530 -14.8519 -14.8519 -14.8488 -14.8488 -14.8449 -14.8449 -9.7506 -9.7506 -9.7505 -9.7505 -9.4570 -9.4570 -9.4570 -9.4570 -4.1423 -4.1423 -4.1320 -4.1320 -3.9633 -3.9633 -3.9536 -3.9536 -3.4826 -3.4826 -3.4770 -3.4770 -3.4551 -3.4551 -3.4466 -3.4466 -2.8840 -2.8840 -2.8823 -2.8823 -2.6964 -2.6964 -2.6927 -2.6927 0.0481 0.0481 0.0493 0.0493 0.1270 0.1270 0.1314 0.1314 0.3693 0.3693 0.3730 0.3730 0.6037 0.6037 0.6058 0.6058 0.6919 0.6919 0.6922 0.6922 1.0181 1.0181 1.0206 1.0206 1.5730 1.5730 1.5783 1.5783 1.5932 1.5932 1.5938 1.5938 1.9126 1.9126 1.9170 1.9170 1.9600 1.9600 1.9620 1.9620 3.2848 3.2848 3.2856 3.2856 3.3589 3.3589 3.3605 3.3605 3.7535 3.7535 3.7572 3.7572 4.0218 4.0218 4.0237 4.0237 7.0747 7.0747 7.0851 7.0851 7.3487 7.3487 7.3603 7.3603 7.4657 7.4657 7.4742 7.4742 7.6356 7.6356 7.6493 7.6493 10.2365 10.2365 10.2375 10.2375 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -19.1630 -19.1630 -19.1382 -19.1382 -19.1382 -19.1382 -19.1382 -19.1382 -18.9907 -18.9907 -18.9907 -18.9907 -18.9907 -18.9907 -18.9472 -18.9472 -18.9173 -18.9173 -18.9071 -18.9071 -18.9071 -18.9071 -18.9071 -18.9071 -18.3063 -18.3063 -18.2970 -18.2970 -18.2970 -18.2970 -18.2970 -18.2970 -15.2895 -15.2895 -15.2849 -15.2849 -15.2849 -15.2849 -15.2849 -15.2849 -14.8345 -14.8345 -14.8345 -14.8345 -14.8345 -14.8345 -14.8281 -14.8281 -9.6084 -9.6084 -9.6084 -9.6084 -9.6084 -9.6084 -9.6084 -9.6084 -4.0476 -4.0476 -4.0174 -4.0174 -4.0174 -4.0174 -4.0174 -4.0174 -3.4821 -3.4821 -3.4821 -3.4821 -3.4821 -3.4821 -3.4601 -3.4601 -2.8144 -2.8144 -2.8144 -2.8144 -2.8144 -2.8144 -2.8072 -2.8072 0.0915 0.0915 0.0978 0.0978 0.0978 0.0978 0.0978 0.0978 0.5919 0.5919 0.5919 0.5919 0.5919 0.5919 0.6018 0.6018 0.7594 0.7594 0.7639 0.7639 0.7639 0.7639 0.7639 0.7639 1.6706 1.6706 1.6706 1.6706 1.6706 1.6706 1.6775 1.6775 1.8484 1.8484 1.8484 1.8484 1.8484 1.8484 1.8519 1.8519 3.3318 3.3318 3.3319 3.3319 3.3319 3.3319 3.3319 3.3319 3.8587 3.8587 3.8657 3.8657 3.8657 3.8657 3.8657 3.8657 7.1727 7.1727 7.1997 7.1997 7.1997 7.1997 7.1997 7.1997 7.5696 7.5696 7.5696 7.5696 7.5696 7.5696 7.5967 7.5967 10.4702 10.4707 10.4712 10.4712 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 ( 17656 PWs) bands (ev): -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -47.0287 -19.1745 -19.1745 -19.1477 -19.1477 -19.1146 -19.1146 -19.0960 -19.0960 -19.0431 -19.0431 -18.9971 -18.9971 -18.9526 -18.9526 -18.9445 -18.9445 -18.9218 -18.9218 -18.9144 -18.9144 -18.9110 -18.9110 -18.9047 -18.9047 -18.3763 -18.3763 -18.3656 -18.3656 -18.2456 -18.2456 -18.2275 -18.2275 -15.3851 -15.3851 -15.3815 -15.3815 -15.0977 -15.0977 -15.0946 -15.0946 -14.9122 -14.9122 -14.9069 -14.9069 -14.8502 -14.8502 -14.8446 -14.8446 -9.8350 -9.8350 -9.8348 -9.8348 -9.3571 -9.3571 -9.3571 -9.3571 -4.2909 -4.2909 -4.2858 -4.2858 -3.8930 -3.8930 -3.8847 -3.8847 -3.4684 -3.4684 -3.4485 -3.4485 -3.4316 -3.4316 -3.4072 -3.4072 -2.8916 -2.8916 -2.8791 -2.8791 -2.6539 -2.6539 -2.6357 -2.6357 0.0656 0.0656 0.0708 0.0708 0.1435 0.1435 0.1462 0.1462 0.2487 0.2487 0.2525 0.2525 0.4485 0.4485 0.4545 0.4545 0.8151 0.8151 0.8197 0.8197 1.1136 1.1136 1.1204 1.1204 1.4436 1.4436 1.4513 1.4513 1.6309 1.6309 1.6364 1.6364 1.8830 1.8830 1.8866 1.8866 2.0192 2.0192 2.0224 2.0224 3.2416 3.2416 3.2467 3.2467 3.3965 3.3965 3.4021 3.4021 3.6594 3.6594 3.6626 3.6626 4.1863 4.1863 4.1900 4.1900 7.0733 7.0733 7.0871 7.0871 7.3038 7.3038 7.3193 7.3193 7.5014 7.5014 7.5196 7.5196 7.6443 7.6443 7.6604 7.6604 9.7899 9.7899 9.7918 9.7918 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 0.0744 0.0744 0.0596 0.0596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.6251 ev ! total energy = -914.64388751 Ry Harris-Foulkes estimate = -914.64388751 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -498.26491399 Ry hartree contribution = 309.49460225 Ry xc contribution = -190.34168684 Ry ewald contribution = -535.53096518 Ry smearing contrib. (-TS) = -0.00092376 Ry convergence has been achieved in 12 iterations Writing output data file NaClO3.save init_run : 8.55s CPU 4.81s WALL ( 1 calls) electrons : 240.34s CPU 178.58s WALL ( 1 calls) Called by init_run: wfcinit : 7.22s CPU 4.04s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 195.53s CPU 154.65s WALL ( 12 calls) sum_band : 40.58s CPU 21.57s WALL ( 12 calls) v_of_rho : 0.17s CPU 0.09s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.15s CPU 0.08s WALL ( 13 calls) newd : 3.88s CPU 2.15s WALL ( 13 calls) mix_rho : 0.26s CPU 0.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.26s WALL ( 275 calls) cegterg : 190.62s CPU 152.09s WALL ( 132 calls) Called by sum_band: sum_band:bec : 3.18s CPU 1.61s WALL ( 132 calls) addusdens : 1.24s CPU 0.84s WALL ( 12 calls) Called by *egterg: h_psi : 127.34s CPU 91.03s WALL ( 584 calls) s_psi : 8.35s CPU 6.82s WALL ( 584 calls) g_psi : 0.11s CPU 0.12s WALL ( 441 calls) cdiaghg : 39.84s CPU 38.88s WALL ( 573 calls) cegterg:over : 7.15s CPU 7.15s WALL ( 441 calls) cegterg:upda : 5.79s CPU 5.41s WALL ( 441 calls) cegterg:last : 1.84s CPU 1.84s WALL ( 132 calls) cdiaghg:chol : 1.59s CPU 1.55s WALL ( 573 calls) cdiaghg:inve : 1.20s CPU 1.20s WALL ( 573 calls) cdiaghg:para : 2.82s CPU 2.74s WALL ( 1146 calls) Called by h_psi: h_psi:vloc : 109.04s CPU 77.01s WALL ( 584 calls) h_psi:vnl : 17.90s CPU 13.77s WALL ( 584 calls) add_vuspsi : 8.65s CPU 6.66s WALL ( 584 calls) General routines calbec : 15.20s CPU 10.13s WALL ( 716 calls) fft : 0.75s CPU 0.39s WALL ( 387 calls) ffts : 0.18s CPU 0.09s WALL ( 100 calls) fftw : 134.01s CPU 89.81s WALL ( 291664 calls) interpolate : 0.33s CPU 0.17s WALL ( 100 calls) Parallel routines fft_scatter : 95.20s CPU 67.29s WALL ( 292151 calls) PWSCF : 4m18.85s CPU 3m14.59s WALL This run was terminated on: 0:33:11 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=