Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 53 14 3358 2525 364 Max 69 54 15 3360 2542 371 Sum 2335 1915 517 120925 91193 13189 bravais-lattice index = 14 lattice parameter (alat) = 10.1762 a.u. unit-cell volume = 1230.3684 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 10.176174 celldm(2)= 1.000000 celldm(3)= 1.348189 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.348189 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.741736 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 2 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. # 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2472452), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2472452), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2472452), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2472452), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2472452), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2472452), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2472452), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 120925 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 91193 G-vectors FFT dimensions: ( 54, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.15 Mb ( 652, 116) NL pseudopotentials 1.17 Mb ( 326, 236) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3360) G-vector shells 0.01 Mb ( 1548) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.62 Mb ( 652, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.84 Mb ( 236, 2, 116) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.97476, renormalised to 96.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 52.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 10.1 secs total energy = -682.94109468 Ry Harris-Foulkes estimate = -687.90935744 Ry estimated scf accuracy < 6.25901884 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-03, avg # of iterations = 4.8 total cpu time spent up to now is 18.2 secs total energy = -680.03159434 Ry Harris-Foulkes estimate = -693.65803292 Ry estimated scf accuracy < 43.91855161 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-03, avg # of iterations = 4.1 total cpu time spent up to now is 25.4 secs total energy = -685.97628459 Ry Harris-Foulkes estimate = -687.00973217 Ry estimated scf accuracy < 4.40804184 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-03, avg # of iterations = 1.0 total cpu time spent up to now is 29.5 secs total energy = -686.28206937 Ry Harris-Foulkes estimate = -686.39322889 Ry estimated scf accuracy < 0.58540398 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-04, avg # of iterations = 3.2 total cpu time spent up to now is 34.9 secs total energy = -686.36386363 Ry Harris-Foulkes estimate = -686.37972037 Ry estimated scf accuracy < 0.05925802 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-05, avg # of iterations = 4.6 total cpu time spent up to now is 40.2 secs total energy = -686.36540306 Ry Harris-Foulkes estimate = -686.36858204 Ry estimated scf accuracy < 0.01079616 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 3.5 total cpu time spent up to now is 46.4 secs total energy = -686.36772092 Ry Harris-Foulkes estimate = -686.36928282 Ry estimated scf accuracy < 0.00931990 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-06, avg # of iterations = 1.0 total cpu time spent up to now is 50.6 secs total energy = -686.36851801 Ry Harris-Foulkes estimate = -686.36888052 Ry estimated scf accuracy < 0.00236882 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 1.8 total cpu time spent up to now is 54.9 secs total energy = -686.36865397 Ry Harris-Foulkes estimate = -686.36868274 Ry estimated scf accuracy < 0.00009288 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-08, avg # of iterations = 4.0 total cpu time spent up to now is 62.6 secs total energy = -686.36871386 Ry Harris-Foulkes estimate = -686.36871773 Ry estimated scf accuracy < 0.00001983 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 1.0 total cpu time spent up to now is 66.8 secs total energy = -686.36871416 Ry Harris-Foulkes estimate = -686.36871490 Ry estimated scf accuracy < 0.00000233 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 3.0 total cpu time spent up to now is 72.7 secs total energy = -686.36871484 Ry Harris-Foulkes estimate = -686.36871498 Ry estimated scf accuracy < 0.00000054 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-10, avg # of iterations = 1.1 total cpu time spent up to now is 76.9 secs total energy = -686.36871487 Ry Harris-Foulkes estimate = -686.36871488 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 3.4 total cpu time spent up to now is 82.9 secs total energy = -686.36871489 Ry Harris-Foulkes estimate = -686.36871490 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-11, avg # of iterations = 3.1 total cpu time spent up to now is 88.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11321 PWs) bands (ev): -48.0874 -48.0874 -48.0857 -48.0857 -47.1707 -47.1707 -44.8687 -44.8687 -22.1874 -22.1874 -22.1794 -22.1794 -22.0992 -22.0992 -22.0911 -22.0911 -20.4097 -20.4097 -20.4070 -20.4070 -20.0681 -20.0681 -19.9783 -19.9783 -19.2026 -19.2026 -19.0387 -19.0387 -18.9990 -18.9990 -16.9560 -16.9560 -16.7807 -16.7807 -16.7784 -16.7784 -12.0332 -12.0332 -11.8445 -11.8445 -10.2931 -10.2931 -10.2847 -10.2847 -10.2689 -10.2689 -10.2612 -10.2612 -7.5176 -7.5176 -7.4751 -7.4751 -3.2505 -3.2505 -3.2174 -3.2174 -2.8378 -2.8378 -2.8012 -2.8012 -2.6013 -2.6013 -2.5552 -2.5552 0.4961 0.4961 0.5000 0.5000 0.6578 0.6578 0.6655 0.6655 0.8870 0.8870 1.8613 1.8613 2.2001 2.2001 2.5189 2.5189 2.7838 2.7838 2.7870 2.7870 2.9847 2.9847 2.9927 2.9927 3.6935 3.6935 3.7913 3.7913 4.3476 4.3476 4.3723 4.3723 4.3814 4.3814 4.4038 4.4038 5.0327 5.0327 5.0651 5.0651 5.0787 5.0787 5.1100 5.1100 8.1348 8.1348 8.8097 8.8097 9.5354 9.5354 12.4107 12.4113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2472 ( 11400 PWs) bands (ev): -48.0875 -48.0875 -48.0857 -48.0857 -47.1707 -47.1707 -44.8688 -44.8688 -22.1876 -22.1876 -22.1794 -22.1794 -22.0993 -22.0993 -22.0911 -22.0911 -20.4261 -20.4261 -20.3981 -20.3981 -20.0575 -20.0575 -19.9807 -19.9807 -19.2027 -19.2027 -19.0388 -19.0388 -18.9991 -18.9991 -16.9561 -16.9561 -16.7807 -16.7807 -16.7786 -16.7786 -12.0721 -12.0721 -11.8090 -11.8090 -10.2932 -10.2932 -10.2846 -10.2846 -10.2691 -10.2691 -10.2610 -10.2610 -7.5552 -7.5552 -7.4218 -7.4218 -3.2508 -3.2508 -3.2178 -3.2178 -2.8469 -2.8469 -2.8103 -2.8103 -2.6320 -2.6320 -2.6054 -2.6054 0.5284 0.5284 0.5339 0.5339 0.6765 0.6765 0.6821 0.6821 1.1239 1.1239 1.7623 1.7623 2.2644 2.2644 2.4435 2.4435 2.7982 2.7982 2.8044 2.8044 2.9258 2.9258 2.9317 2.9317 3.6957 3.6957 3.7889 3.7889 4.3556 4.3556 4.3728 4.3728 4.3796 4.3796 4.3961 4.3961 5.0258 5.0258 5.0424 5.0424 5.0699 5.0699 5.0882 5.0882 7.8671 7.8671 8.4539 8.4539 10.4837 10.4837 11.9447 11.9447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 11387 PWs) bands (ev): -48.0873 -48.0873 -48.0859 -48.0859 -47.1707 -47.1707 -44.8688 -44.8688 -22.1882 -22.1882 -22.1810 -22.1810 -22.0994 -22.0994 -22.0921 -22.0921 -20.4067 -20.4067 -20.4046 -20.4046 -20.0635 -20.0635 -19.9871 -19.9871 -19.2020 -19.2020 -19.0380 -19.0380 -18.9991 -18.9991 -16.9563 -16.9563 -16.7822 -16.7822 -16.7774 -16.7774 -11.9603 -11.9603 -11.8134 -11.8134 -10.3540 -10.3540 -10.3198 -10.3198 -10.2815 -10.2815 -10.2741 -10.2741 -7.5755 -7.5755 -7.5405 -7.5405 -3.2234 -3.2234 -3.1795 -3.1795 -2.7819 -2.7819 -2.7497 -2.7497 -2.6421 -2.6421 -2.5324 -2.5324 0.6037 0.6037 0.6896 0.6896 0.7480 0.7480 0.8944 0.8944 1.0272 1.0272 1.8483 1.8483 2.3614 2.3614 2.6284 2.6284 2.6471 2.6471 2.6825 2.6825 2.9989 2.9989 3.0482 3.0482 3.4939 3.4939 3.5708 3.5708 4.1361 4.1361 4.1673 4.1673 4.3777 4.3777 4.4124 4.4124 4.7480 4.7480 4.8342 4.8342 5.0420 5.0420 5.0732 5.0732 8.1727 8.1727 8.6620 8.6620 9.7465 9.7465 12.0444 12.0444 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 0.9718 0.9718 0.7759 0.7759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2472 ( 11405 PWs) bands (ev): -48.0873 -48.0873 -48.0859 -48.0859 -47.1707 -47.1707 -44.8688 -44.8688 -22.1882 -22.1882 -22.1810 -22.1810 -22.0995 -22.0995 -22.0921 -22.0921 -20.4208 -20.4208 -20.3976 -20.3976 -20.0539 -20.0539 -19.9884 -19.9884 -19.2021 -19.2021 -19.0380 -19.0380 -18.9990 -18.9990 -16.9564 -16.9564 -16.7823 -16.7823 -16.7775 -16.7775 -11.9965 -11.9965 -11.7821 -11.7821 -10.3500 -10.3500 -10.3236 -10.3236 -10.2830 -10.2830 -10.2728 -10.2728 -7.6064 -7.6064 -7.4909 -7.4909 -3.2275 -3.2275 -3.1894 -3.1894 -2.7878 -2.7878 -2.7571 -2.7571 -2.6729 -2.6729 -2.5685 -2.5685 0.6309 0.6309 0.7141 0.7141 0.7721 0.7721 0.9120 0.9120 1.2358 1.2358 1.7796 1.7796 2.4157 2.4157 2.5764 2.5764 2.6463 2.6463 2.7798 2.7798 2.8790 2.8790 3.0185 3.0185 3.4900 3.4900 3.5511 3.5511 4.1209 4.1209 4.1703 4.1703 4.3778 4.3778 4.4116 4.4116 4.7138 4.7138 4.8184 4.8184 5.0270 5.0270 5.0666 5.0666 7.9158 7.9158 8.3859 8.3859 10.4522 10.4522 11.8177 11.8177 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 0.9906 0.9906 0.7359 0.7359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 11427 PWs) bands (ev): -48.0870 -48.0870 -48.0862 -48.0862 -47.1708 -47.1708 -44.8688 -44.8688 -22.1887 -22.1887 -22.1840 -22.1840 -22.0996 -22.0996 -22.0941 -22.0941 -20.4018 -20.4018 -20.4004 -20.4004 -20.0505 -20.0505 -20.0068 -20.0068 -19.2011 -19.2011 -19.0368 -19.0368 -18.9991 -18.9991 -16.9569 -16.9569 -16.7848 -16.7848 -16.7754 -16.7754 -11.8178 -11.8178 -11.7667 -11.7667 -10.4837 -10.4837 -10.3946 -10.3946 -10.2872 -10.2872 -10.2829 -10.2829 -7.6604 -7.6604 -7.6446 -7.6446 -3.1941 -3.1941 -3.0761 -3.0761 -2.8279 -2.8279 -2.6864 -2.6864 -2.5895 -2.5895 -2.4995 -2.4995 0.8352 0.8352 0.9209 0.9209 1.1567 1.1567 1.2588 1.2588 1.4069 1.4069 1.7359 1.7359 2.3589 2.3589 2.4324 2.4324 2.8122 2.8122 2.8646 2.8646 3.0328 3.0328 3.0683 3.0683 3.1534 3.1534 3.3162 3.3162 3.6100 3.6100 3.7157 3.7157 4.1949 4.1949 4.3792 4.3792 4.4030 4.4030 4.4306 4.4306 5.0123 5.0123 5.0475 5.0475 8.2373 8.2373 8.4254 8.4254 10.1689 10.1689 11.6743 11.6743 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 0.3137 0.3137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2472 ( 11387 PWs) bands (ev): -48.0870 -48.0870 -48.0862 -48.0862 -47.1707 -47.1707 -44.8688 -44.8688 -22.1885 -22.1885 -22.1840 -22.1840 -22.0995 -22.0995 -22.0941 -22.0941 -20.4107 -20.4107 -20.3984 -20.3984 -20.0436 -20.0436 -20.0057 -20.0057 -19.2010 -19.2010 -19.0367 -19.0367 -18.9990 -18.9990 -16.9569 -16.9569 -16.7848 -16.7848 -16.7754 -16.7754 -11.8443 -11.8443 -11.7482 -11.7482 -10.4749 -10.4749 -10.4027 -10.4027 -10.2891 -10.2891 -10.2811 -10.2811 -7.6750 -7.6750 -7.6064 -7.6064 -3.1974 -3.1974 -3.1007 -3.1007 -2.8625 -2.8625 -2.6899 -2.6899 -2.5997 -2.5997 -2.5091 -2.5091 0.8117 0.8117 0.9834 0.9834 1.1271 1.1271 1.3899 1.3899 1.4796 1.4796 1.7621 1.7621 2.4421 2.4421 2.5297 2.5297 2.7933 2.7933 2.8481 2.8481 2.9534 2.9534 2.9873 2.9873 3.1896 3.1896 3.2597 3.2597 3.6301 3.6301 3.6536 3.6536 4.1543 4.1543 4.3428 4.3428 4.4065 4.4065 4.4276 4.4276 4.9857 4.9857 5.0607 5.0607 8.0251 8.0251 8.2230 8.2230 10.3715 10.3715 11.9802 11.9802 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 0.9001 0.9001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 11409 PWs) bands (ev): -48.0871 -48.0871 -48.0861 -48.0861 -47.1707 -47.1707 -44.8688 -44.8688 -22.1886 -22.1886 -22.1834 -22.1834 -22.0993 -22.0993 -22.0939 -22.0939 -20.4027 -20.4027 -20.4013 -20.4013 -20.0537 -20.0537 -20.0024 -20.0024 -19.2012 -19.2012 -19.0370 -19.0370 -18.9991 -18.9991 -16.9567 -16.9567 -16.7840 -16.7840 -16.7760 -16.7760 -11.8518 -11.8518 -11.7717 -11.7717 -10.4498 -10.4498 -10.3708 -10.3708 -10.2991 -10.2991 -10.2844 -10.2844 -7.6456 -7.6456 -7.6239 -7.6239 -3.1950 -3.1950 -3.1064 -3.1064 -2.8071 -2.8071 -2.6843 -2.6843 -2.6091 -2.6091 -2.5128 -2.5128 0.7920 0.7920 0.8794 0.8794 1.0413 1.0413 1.2348 1.2348 1.2464 1.2464 1.8018 1.8018 2.3224 2.3224 2.5516 2.5516 2.6791 2.6791 2.8164 2.8164 2.9907 2.9907 3.0859 3.0859 3.2376 3.2376 3.3087 3.3087 3.8192 3.8192 3.8275 3.8275 4.3010 4.3010 4.3878 4.3878 4.5404 4.5404 4.5794 4.5794 4.9132 4.9132 4.9480 4.9480 8.2175 8.2175 8.4770 8.4770 10.0705 10.0705 11.8195 11.8195 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.2472 ( 11386 PWs) bands (ev): -48.0870 -48.0870 -48.0861 -48.0861 -47.1707 -47.1707 -44.8688 -44.8688 -22.1885 -22.1885 -22.1833 -22.1833 -22.0993 -22.0993 -22.0939 -22.0939 -20.4129 -20.4129 -20.3981 -20.3981 -20.0460 -20.0460 -20.0019 -20.0019 -19.2012 -19.2012 -19.0370 -19.0370 -18.9990 -18.9990 -16.9568 -16.9568 -16.7840 -16.7840 -16.7761 -16.7761 -11.8794 -11.8794 -11.7515 -11.7515 -10.4416 -10.4416 -10.3786 -10.3786 -10.2992 -10.2992 -10.2843 -10.2843 -7.6624 -7.6624 -7.5843 -7.5843 -3.1957 -3.1957 -3.1311 -3.1311 -2.8373 -2.8373 -2.6925 -2.6925 -2.6164 -2.6164 -2.5296 -2.5296 0.7587 0.7587 0.9443 0.9443 1.1010 1.1010 1.2124 1.2124 1.4286 1.4286 1.7780 1.7780 2.3923 2.3923 2.6414 2.6414 2.7380 2.7380 2.7696 2.7696 2.9064 2.9064 3.0289 3.0289 3.1935 3.1935 3.2728 3.2728 3.7706 3.7706 3.8450 3.8450 4.3108 4.3108 4.3721 4.3721 4.5107 4.5107 4.5599 4.5599 4.8992 4.8992 4.9426 4.9426 7.9895 7.9895 8.2713 8.2713 10.3805 10.3805 12.0856 12.0856 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 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 k = 0.2000 0.5774-0.0000 ( 11396 PWs) bands (ev): -48.0868 -48.0868 -48.0864 -48.0864 -47.1707 -47.1707 -44.8688 -44.8688 -22.1882 -22.1882 -22.1853 -22.1853 -22.0987 -22.0987 -22.0957 -22.0957 -20.4000 -20.4000 -20.3994 -20.3994 -20.0404 -20.0404 -20.0192 -20.0192 -19.2006 -19.2006 -19.0363 -19.0363 -18.9991 -18.9991 -16.9569 -16.9569 -16.7849 -16.7849 -16.7753 -16.7753 -11.7644 -11.7644 -11.7558 -11.7558 -10.5155 -10.5155 -10.4033 -10.4033 -10.3116 -10.3116 -10.2935 -10.2935 -7.6830 -7.6830 -7.6769 -7.6769 -3.1790 -3.1790 -3.0202 -3.0202 -2.9048 -2.9048 -2.6174 -2.6174 -2.5586 -2.5586 -2.5172 -2.5172 0.9687 0.9687 0.9928 0.9928 1.3684 1.3684 1.3972 1.3972 1.5821 1.5821 1.6112 1.6112 2.1074 2.1074 2.4752 2.4752 2.6527 2.6527 2.9511 2.9511 3.0341 3.0341 3.0981 3.0981 3.2335 3.2335 3.2797 3.2797 3.4559 3.4559 3.5235 3.5235 4.2684 4.2684 4.3722 4.3722 4.4094 4.4094 4.4258 4.4258 4.7931 4.7931 4.8648 4.8648 8.2675 8.2675 8.3404 8.3404 10.2990 10.2990 11.8514 11.8514 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 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 k = 0.2000 0.5774 0.2472 ( 11380 PWs) bands (ev): -48.0868 -48.0868 -48.0864 -48.0864 -47.1707 -47.1707 -44.8688 -44.8688 -22.1881 -22.1881 -22.1853 -22.1853 -22.0987 -22.0987 -22.0957 -22.0957 -20.4059 -20.4059 -20.4003 -20.4003 -20.0350 -20.0350 -20.0166 -20.0166 -19.2006 -19.2006 -19.0363 -19.0363 -18.9990 -18.9990 -16.9570 -16.9570 -16.7849 -16.7849 -16.7754 -16.7754 -11.7797 -11.7797 -11.7496 -11.7496 -10.5044 -10.5044 -10.4139 -10.4139 -10.3115 -10.3115 -10.2933 -10.2933 -7.6835 -7.6835 -7.6510 -7.6510 -3.1785 -3.1785 -3.0505 -3.0505 -2.9423 -2.9423 -2.6227 -2.6227 -2.5683 -2.5683 -2.5194 -2.5194 0.8741 0.8741 1.1029 1.1029 1.3746 1.3746 1.5018 1.5018 1.6143 1.6143 1.6974 1.6974 2.2086 2.2086 2.5675 2.5675 2.6790 2.6790 2.8761 2.8761 2.9533 2.9533 3.0201 3.0201 3.2109 3.2109 3.2557 3.2557 3.4510 3.4510 3.4928 3.4928 4.2470 4.2470 4.3586 4.3586 4.3970 4.3970 4.4227 4.4227 4.7701 4.7701 4.8622 4.8622 8.0735 8.0735 8.1516 8.1516 10.3622 10.3622 12.3492 12.3493 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 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.2472 ( 11405 PWs) bands (ev): -48.0873 -48.0873 -48.0859 -48.0859 -47.1707 -47.1707 -44.8688 -44.8688 -22.1882 -22.1882 -22.1810 -22.1810 -22.0995 -22.0995 -22.0921 -22.0921 -20.4208 -20.4208 -20.3977 -20.3977 -20.0538 -20.0538 -19.9884 -19.9884 -19.2021 -19.2021 -19.0380 -19.0380 -18.9990 -18.9990 -16.9564 -16.9564 -16.7823 -16.7823 -16.7775 -16.7775 -11.9952 -11.9952 -11.7836 -11.7836 -10.3514 -10.3514 -10.3220 -10.3220 -10.2807 -10.2807 -10.2750 -10.2750 -7.6059 -7.6059 -7.4915 -7.4915 -3.2244 -3.2244 -3.1910 -3.1910 -2.7913 -2.7913 -2.7603 -2.7603 -2.6704 -2.6704 -2.5660 -2.5660 0.6056 0.6056 0.7652 0.7652 0.7866 0.7866 0.8691 0.8691 1.2387 1.2387 1.7828 1.7828 2.4211 2.4211 2.5637 2.5637 2.6412 2.6412 2.7692 2.7692 2.9020 2.9020 3.0130 3.0130 3.4880 3.4880 3.5571 3.5571 4.1092 4.1092 4.1752 4.1752 4.3924 4.3924 4.3996 4.3996 4.7507 4.7507 4.7861 4.7861 5.0186 5.0186 5.0727 5.0727 7.9154 7.9154 8.3896 8.3896 10.4161 10.4161 11.9870 11.9870 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 0.9960 0.9960 0.6606 0.6606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.2472 ( 11387 PWs) bands (ev): -48.0870 -48.0870 -48.0862 -48.0862 -47.1707 -47.1707 -44.8688 -44.8688 -22.1886 -22.1886 -22.1840 -22.1840 -22.0995 -22.0995 -22.0941 -22.0941 -20.4106 -20.4106 -20.3985 -20.3985 -20.0434 -20.0434 -20.0058 -20.0058 -19.2010 -19.2010 -19.0367 -19.0367 -18.9990 -18.9990 -16.9569 -16.9569 -16.7848 -16.7848 -16.7754 -16.7754 -11.8378 -11.8378 -11.7553 -11.7553 -10.4744 -10.4744 -10.4026 -10.4026 -10.2873 -10.2873 -10.2829 -10.2829 -7.6734 -7.6734 -7.6081 -7.6081 -3.1949 -3.1949 -3.1004 -3.1004 -2.8659 -2.8659 -2.6923 -2.6923 -2.6040 -2.6040 -2.5022 -2.5022 0.7949 0.7949 0.9897 0.9897 1.1948 1.1948 1.3135 1.3135 1.5198 1.5198 1.7354 1.7354 2.4766 2.4766 2.5028 2.5028 2.7894 2.7894 2.8312 2.8312 2.9032 2.9032 3.0721 3.0721 3.1617 3.1617 3.2871 3.2871 3.5554 3.5554 3.7144 3.7144 4.1768 4.1768 4.3181 4.3181 4.4092 4.4092 4.4258 4.4258 4.9851 4.9851 5.0611 5.0611 8.0216 8.0216 8.2313 8.2313 10.3246 10.3246 12.4042 12.4042 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 0.6333 0.6333 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 the Fermi energy is 4.1842 ev ! total energy = -686.36871489 Ry Harris-Foulkes estimate = -686.36871489 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -491.48825847 Ry hartree contribution = 288.78154465 Ry xc contribution = -129.56291556 Ry ewald contribution = -354.09849483 Ry smearing contrib. (-TS) = -0.00059069 Ry convergence has been achieved in 15 iterations Writing output data file Na2SO4.save init_run : 2.12s CPU 2.21s WALL ( 1 calls) electrons : 83.46s CPU 84.28s WALL ( 1 calls) Called by init_run: wfcinit : 1.48s CPU 1.51s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 71.27s CPU 71.95s WALL ( 15 calls) sum_band : 10.82s CPU 10.93s WALL ( 15 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.10s CPU 0.10s WALL ( 16 calls) newd : 1.13s CPU 1.16s WALL ( 16 calls) mix_rho : 0.11s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.28s WALL ( 372 calls) cegterg : 68.59s CPU 69.18s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.72s WALL ( 180 calls) addusdens : 0.92s CPU 0.93s WALL ( 15 calls) Called by *egterg: h_psi : 41.33s CPU 41.65s WALL ( 716 calls) s_psi : 3.15s CPU 3.14s WALL ( 716 calls) g_psi : 0.14s CPU 0.13s WALL ( 524 calls) cdiaghg : 13.74s CPU 13.92s WALL ( 704 calls) cegterg:over : 3.58s CPU 3.62s WALL ( 524 calls) cegterg:upda : 3.32s CPU 3.34s WALL ( 524 calls) cegterg:last : 1.23s CPU 1.25s WALL ( 180 calls) cdiaghg:chol : 0.78s CPU 0.85s WALL ( 704 calls) cdiaghg:inve : 0.70s CPU 0.63s WALL ( 704 calls) cdiaghg:para : 1.18s CPU 1.14s WALL ( 1408 calls) Called by h_psi: h_psi:vloc : 33.88s CPU 34.19s WALL ( 716 calls) h_psi:vnl : 7.26s CPU 7.27s WALL ( 716 calls) add_vuspsi : 3.51s CPU 3.45s WALL ( 716 calls) General routines calbec : 5.22s CPU 5.29s WALL ( 896 calls) fft : 0.25s CPU 0.23s WALL ( 480 calls) ffts : 0.02s CPU 0.04s WALL ( 124 calls) fftw : 38.01s CPU 38.35s WALL ( 253424 calls) interpolate : 0.10s CPU 0.10s WALL ( 124 calls) Parallel routines fft_scatter : 12.22s CPU 12.42s WALL ( 254028 calls) PWSCF : 1m29.49s CPU 1m33.05s WALL This run was terminated on: 20:55:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=