Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:53 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized 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 98 66 18 3875 2107 310 Max 99 67 19 3877 2132 314 Sum 3559 2383 661 139559 76225 11191 bravais-lattice index = 14 lattice parameter (alat) = 11.3202 a.u. unit-cell volume = 1025.7658 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 402.0000 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)= 11.320208 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 PseudoPot. # 4 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Sc 11.00 44.95590 Sc( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 139559 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 76225 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 538, 96) NL pseudopotentials 0.82 Mb ( 269, 200) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.03 Mb ( 3875) G-vector shells 0.01 Mb ( 785) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.15 Mb ( 538, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.59 Mb ( 200, 2, 96) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 79.95348, renormalised to 80.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 68.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 12.7 secs total energy = -605.81464323 Ry Harris-Foulkes estimate = -606.85631778 Ry estimated scf accuracy < 1.36990497 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 3.4 total cpu time spent up to now is 21.7 secs total energy = -605.95006308 Ry Harris-Foulkes estimate = -607.05161121 Ry estimated scf accuracy < 2.49142050 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 4.7 total cpu time spent up to now is 30.0 secs total energy = -606.49649298 Ry Harris-Foulkes estimate = -606.52377926 Ry estimated scf accuracy < 0.05863644 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-05, avg # of iterations = 7.3 total cpu time spent up to now is 40.5 secs total energy = -606.50553421 Ry Harris-Foulkes estimate = -606.50706473 Ry estimated scf accuracy < 0.00485550 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-06, avg # of iterations = 5.5 total cpu time spent up to now is 50.7 secs total energy = -606.50661411 Ry Harris-Foulkes estimate = -606.50677572 Ry estimated scf accuracy < 0.00033987 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-07, avg # of iterations = 4.4 total cpu time spent up to now is 58.3 secs total energy = -606.50666816 Ry Harris-Foulkes estimate = -606.50667046 Ry estimated scf accuracy < 0.00000732 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-09, avg # of iterations = 3.7 total cpu time spent up to now is 67.0 secs total energy = -606.50667151 Ry Harris-Foulkes estimate = -606.50667164 Ry estimated scf accuracy < 0.00000071 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-10, avg # of iterations = 2.8 total cpu time spent up to now is 74.0 secs total energy = -606.50667164 Ry Harris-Foulkes estimate = -606.50667163 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 3.8 total cpu time spent up to now is 83.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9409 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5197 -24.5197 -24.4974 -24.4974 -23.0928 -23.0928 -22.6399 -22.6399 -22.6399 -22.6399 -18.0319 -18.0319 -17.7838 -17.7838 -17.7838 -17.7838 -17.5863 -17.5863 -17.4972 -17.4972 -17.4972 -17.4972 -16.7762 -16.7762 -16.6309 -16.6309 -16.6309 -16.6309 -8.2580 -8.2580 -8.1635 -8.1635 -7.9988 -7.9988 -7.9988 -7.9988 -7.8983 -7.8983 -7.8983 -7.8983 -0.6764 -0.6764 -0.1405 -0.1405 -0.1405 -0.1405 -0.1213 -0.1213 -0.0729 -0.0729 -0.0729 -0.0729 0.2577 0.2577 0.2591 0.2591 0.2591 0.2591 1.0453 1.0453 1.0453 1.0453 1.0739 1.0739 1.2850 1.2850 1.3500 1.3500 1.3500 1.3500 1.5519 1.5519 1.5834 1.5834 1.5834 1.5834 8.5754 8.5754 9.0498 9.0498 9.0498 9.0498 9.0732 9.0732 11.1642 11.1642 11.1642 11.1642 11.9482 11.9484 11.9484 11.9485 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 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 9510 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5175 -24.5175 -24.4992 -24.4992 -23.0926 -23.0926 -22.6400 -22.6400 -22.6395 -22.6395 -18.0538 -18.0538 -17.8638 -17.8638 -17.8537 -17.8537 -17.5003 -17.5003 -17.4245 -17.4245 -17.4002 -17.4002 -16.8099 -16.8099 -16.6639 -16.6639 -16.6592 -16.6592 -8.2390 -8.2390 -8.1631 -8.1631 -7.9837 -7.9837 -7.9729 -7.9729 -7.9023 -7.9023 -7.8928 -7.8928 -0.5709 -0.5709 -0.1673 -0.1673 -0.1617 -0.1617 -0.1373 -0.1373 -0.0738 -0.0738 -0.0682 -0.0682 0.1852 0.1852 0.3725 0.3725 0.3733 0.3733 0.9644 0.9644 0.9776 0.9776 1.0929 1.0929 1.1151 1.1151 1.2825 1.2825 1.3182 1.3182 1.4886 1.4886 1.5153 1.5153 1.5368 1.5368 8.9924 8.9924 9.0795 9.0795 9.0806 9.0806 9.1034 9.1034 11.2731 11.2731 11.2738 11.2738 11.9130 11.9130 11.9177 11.9178 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 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 9534 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5117 -24.5117 -24.5044 -24.5044 -23.0922 -23.0922 -22.6399 -22.6399 -22.6388 -22.6388 -18.0847 -18.0847 -17.9407 -17.9407 -17.9281 -17.9281 -17.3998 -17.3998 -17.3027 -17.3027 -17.2722 -17.2722 -16.8777 -16.8777 -16.7255 -16.7255 -16.7143 -16.7143 -8.2004 -8.2004 -8.1715 -8.1715 -7.9498 -7.9498 -7.9213 -7.9213 -7.9182 -7.9182 -7.8915 -7.8915 -0.4139 -0.4139 -0.2398 -0.2398 -0.2254 -0.2254 -0.0600 -0.0600 0.0397 0.0397 0.0400 0.0400 0.0613 0.0613 0.5006 0.5006 0.5111 0.5111 0.6953 0.6953 0.8318 0.8318 0.8319 0.8319 1.1739 1.1739 1.2416 1.2416 1.2766 1.2766 1.3587 1.3587 1.3849 1.3849 1.4467 1.4467 9.1152 9.1152 9.1242 9.1242 9.1449 9.1449 10.0510 10.0510 11.2476 11.2476 11.3906 11.3907 11.3922 11.3922 12.2873 12.2880 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 9510 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5175 -24.5175 -24.4992 -24.4992 -23.0926 -23.0926 -22.6400 -22.6400 -22.6395 -22.6395 -18.0538 -18.0538 -17.8638 -17.8638 -17.8537 -17.8537 -17.5003 -17.5003 -17.4245 -17.4245 -17.4002 -17.4002 -16.8099 -16.8099 -16.6639 -16.6639 -16.6592 -16.6592 -8.2390 -8.2390 -8.1631 -8.1631 -7.9837 -7.9837 -7.9729 -7.9729 -7.9023 -7.9023 -7.8928 -7.8928 -0.5709 -0.5709 -0.1673 -0.1673 -0.1617 -0.1617 -0.1373 -0.1373 -0.0738 -0.0738 -0.0682 -0.0682 0.1852 0.1852 0.3725 0.3725 0.3733 0.3733 0.9644 0.9644 0.9776 0.9776 1.0929 1.0929 1.1151 1.1151 1.2825 1.2825 1.3182 1.3182 1.4886 1.4886 1.5153 1.5153 1.5368 1.5368 8.9924 8.9924 9.0795 9.0795 9.0806 9.0806 9.1034 9.1034 11.2731 11.2731 11.2738 11.2738 11.9130 11.9130 11.9174 11.9180 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 0.0000 0.0000 0.0000 0.0000 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 0.1633 ( 9497 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5171 -24.5171 -24.4994 -24.4994 -23.0926 -23.0926 -22.6403 -22.6403 -22.6393 -22.6393 -18.0498 -18.0498 -17.8912 -17.8912 -17.7825 -17.7825 -17.5626 -17.5626 -17.4993 -17.4993 -17.3145 -17.3145 -16.8226 -16.8226 -16.6774 -16.6774 -16.6314 -16.6314 -8.2342 -8.2342 -8.1619 -8.1619 -7.9835 -7.9835 -7.9609 -7.9609 -7.9008 -7.9008 -7.8916 -7.8916 -0.5679 -0.5679 -0.2316 -0.2316 -0.2187 -0.2187 -0.0813 -0.0813 -0.0461 -0.0461 -0.0338 -0.0338 0.2958 0.2958 0.3000 0.3000 0.3922 0.3922 0.9849 0.9849 0.9901 0.9901 1.0158 1.0158 1.0959 1.0959 1.2540 1.2540 1.2922 1.2922 1.4448 1.4448 1.4690 1.4690 1.5698 1.5698 9.0736 9.0736 9.0991 9.0991 9.1181 9.1181 9.1258 9.1258 11.1462 11.1462 11.3792 11.3792 11.8518 11.8519 11.9831 11.9831 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 0.0000 0.0000 0.0000 0.0000 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 0.4082 ( 9494 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5133 -24.5133 -24.5027 -24.5027 -23.0924 -23.0924 -22.6402 -22.6402 -22.6390 -22.6390 -18.0491 -18.0491 -17.9285 -17.9285 -17.8573 -17.8573 -17.4842 -17.4842 -17.4160 -17.4160 -17.3167 -17.3167 -16.8309 -16.8309 -16.6993 -16.6993 -16.6616 -16.6616 -8.2056 -8.2056 -8.1644 -8.1644 -7.9591 -7.9591 -7.9197 -7.9197 -7.9085 -7.9085 -7.8870 -7.8870 -0.4962 -0.4962 -0.2820 -0.2820 -0.2130 -0.2130 -0.1511 -0.1511 0.0571 0.0571 0.0760 0.0760 0.2393 0.2393 0.4201 0.4201 0.5009 0.5009 0.7926 0.7926 0.8247 0.8247 0.9732 0.9732 1.0725 1.0725 1.1775 1.1775 1.2361 1.2361 1.3224 1.3224 1.3547 1.3547 1.5150 1.5150 9.1084 9.1084 9.1430 9.1430 9.1620 9.1620 9.9251 9.9251 11.0997 11.0997 11.5143 11.5143 11.8700 11.8700 12.1372 12.1372 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 9493 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5087 -24.5087 -24.5071 -24.5071 -23.0922 -23.0922 -22.6399 -22.6399 -22.6391 -22.6391 -18.0640 -18.0640 -17.9348 -17.9348 -17.8968 -17.8968 -17.4606 -17.4606 -17.3537 -17.3537 -17.2863 -17.2863 -16.8534 -16.8534 -16.7200 -16.7200 -16.6795 -16.6795 -8.1831 -8.1831 -8.1766 -8.1766 -7.9328 -7.9328 -7.9261 -7.9261 -7.9007 -7.9007 -7.8911 -7.8911 -0.4136 -0.4136 -0.3238 -0.3238 -0.2217 -0.2217 -0.0442 -0.0442 -0.0158 -0.0158 0.0741 0.0741 0.2115 0.2115 0.4748 0.4748 0.5452 0.5452 0.7509 0.7509 0.8333 0.8333 0.8368 0.8368 1.0742 1.0742 1.1214 1.1214 1.2375 1.2375 1.3115 1.3115 1.3635 1.3635 1.4120 1.4120 9.1341 9.1341 9.1512 9.1512 9.1720 9.1720 10.6518 10.6518 10.9952 10.9952 11.3977 11.3977 11.4513 11.4513 12.3312 12.3313 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 9495 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5144 -24.5144 -24.5018 -24.5018 -23.0924 -23.0924 -22.6400 -22.6400 -22.6391 -22.6391 -18.0680 -18.0680 -17.9349 -17.9349 -17.8396 -17.8396 -17.5349 -17.5349 -17.3538 -17.3538 -17.2848 -17.2848 -16.8524 -16.8524 -16.7199 -16.7199 -16.6518 -16.6518 -8.2149 -8.2149 -8.1645 -8.1645 -7.9637 -7.9637 -7.9390 -7.9390 -7.9077 -7.9077 -7.8886 -7.8886 -0.4483 -0.4483 -0.2571 -0.2571 -0.2206 -0.2206 -0.1705 -0.1705 -0.0343 -0.0343 0.0480 0.0480 0.2558 0.2558 0.3364 0.3364 0.5207 0.5207 0.7902 0.7902 0.9542 0.9542 0.9846 0.9846 1.0817 1.0817 1.1878 1.1878 1.2693 1.2693 1.3901 1.3901 1.4347 1.4347 1.4840 1.4840 9.1098 9.1098 9.1148 9.1148 9.1368 9.1368 9.6177 9.6177 11.3079 11.3079 11.3294 11.3294 11.9678 11.9678 12.0627 12.0628 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 9534 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5117 -24.5117 -24.5044 -24.5044 -23.0922 -23.0922 -22.6399 -22.6399 -22.6388 -22.6388 -18.0847 -18.0847 -17.9407 -17.9407 -17.9281 -17.9281 -17.3998 -17.3998 -17.3027 -17.3027 -17.2722 -17.2722 -16.8777 -16.8777 -16.7255 -16.7255 -16.7143 -16.7143 -8.2004 -8.2004 -8.1715 -8.1715 -7.9498 -7.9498 -7.9213 -7.9213 -7.9182 -7.9182 -7.8915 -7.8915 -0.4139 -0.4139 -0.2398 -0.2398 -0.2254 -0.2254 -0.0600 -0.0600 0.0397 0.0397 0.0400 0.0400 0.0613 0.0613 0.5006 0.5006 0.5111 0.5111 0.6953 0.6953 0.8318 0.8318 0.8319 0.8319 1.1739 1.1739 1.2416 1.2416 1.2766 1.2766 1.3587 1.3587 1.3849 1.3849 1.4467 1.4467 9.1152 9.1152 9.1242 9.1242 9.1449 9.1449 10.0510 10.0510 11.2476 11.2476 11.3906 11.3906 11.3922 11.3922 12.2872 12.2879 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 0.0000 0.0000 0.0000 0.0000 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 0.0816 ( 9494 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5133 -24.5133 -24.5027 -24.5027 -23.0924 -23.0924 -22.6402 -22.6402 -22.6390 -22.6390 -18.0491 -18.0491 -17.9285 -17.9285 -17.8573 -17.8573 -17.4842 -17.4842 -17.4160 -17.4160 -17.3167 -17.3167 -16.8309 -16.8309 -16.6993 -16.6993 -16.6616 -16.6616 -8.2056 -8.2056 -8.1644 -8.1644 -7.9591 -7.9591 -7.9197 -7.9197 -7.9085 -7.9085 -7.8870 -7.8870 -0.4962 -0.4962 -0.2820 -0.2820 -0.2130 -0.2130 -0.1511 -0.1511 0.0571 0.0571 0.0760 0.0760 0.2393 0.2393 0.4201 0.4201 0.5009 0.5009 0.7926 0.7926 0.8247 0.8247 0.9732 0.9732 1.0725 1.0725 1.1775 1.1775 1.2361 1.2361 1.3224 1.3224 1.3547 1.3547 1.5150 1.5150 9.1084 9.1084 9.1430 9.1430 9.1620 9.1620 9.9251 9.9251 11.0997 11.0997 11.5143 11.5143 11.8700 11.8700 12.1372 12.1372 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 0.0000 0.0000 0.0000 0.0000 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 0.3266 ( 9497 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5130 -24.5130 -24.5026 -24.5026 -23.0925 -23.0925 -22.6408 -22.6408 -22.6391 -22.6391 -17.9887 -17.9887 -17.8973 -17.8973 -17.7802 -17.7802 -17.5639 -17.5639 -17.5027 -17.5027 -17.4463 -17.4463 -16.7749 -16.7749 -16.6606 -16.6606 -16.6320 -16.6320 -8.1983 -8.1983 -8.1597 -8.1597 -7.9586 -7.9586 -7.9041 -7.9041 -7.8949 -7.8949 -7.8807 -7.8807 -0.6382 -0.6382 -0.3590 -0.3590 -0.1413 -0.1413 -0.0829 -0.0829 0.1443 0.1443 0.1598 0.1598 0.3600 0.3600 0.3765 0.3765 0.4786 0.4786 0.8033 0.8033 0.8678 0.8678 0.8855 0.8855 0.9134 0.9134 1.1576 1.1576 1.1849 1.1849 1.2324 1.2324 1.2707 1.2707 1.5613 1.5613 9.1064 9.1064 9.1845 9.1845 9.2027 9.2027 10.2870 10.2870 10.8659 10.8659 11.6608 11.6608 12.0704 12.0704 12.1331 12.1331 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 9522 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5106 -24.5106 -24.5049 -24.5049 -23.0925 -23.0925 -22.6404 -22.6404 -22.6393 -22.6393 -18.0102 -18.0102 -17.8582 -17.8582 -17.8566 -17.8566 -17.5314 -17.5314 -17.4796 -17.4796 -17.4154 -17.4154 -16.7878 -16.7878 -16.6621 -16.6621 -16.6488 -16.6488 -8.1860 -8.1860 -8.1653 -8.1653 -7.9445 -7.9445 -7.9114 -7.9114 -7.8851 -7.8851 -7.8832 -7.8832 -0.6028 -0.6028 -0.3125 -0.3125 -0.1428 -0.1428 -0.1194 -0.1194 0.0617 0.0617 0.1621 0.1621 0.3549 0.3549 0.4637 0.4637 0.4842 0.4842 0.8262 0.8262 0.8630 0.8630 0.8745 0.8745 0.8929 0.8929 1.0909 1.0909 1.1936 1.1936 1.2259 1.2259 1.2286 1.2286 1.5104 1.5104 9.1254 9.1254 9.1892 9.1892 9.2079 9.2079 10.6973 10.6973 11.0013 11.0014 11.6123 11.6123 11.7575 11.7575 12.1777 12.1777 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 9493 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5087 -24.5087 -24.5071 -24.5071 -23.0922 -23.0922 -22.6399 -22.6399 -22.6391 -22.6391 -18.0640 -18.0640 -17.9348 -17.9348 -17.8968 -17.8968 -17.4606 -17.4606 -17.3537 -17.3537 -17.2863 -17.2863 -16.8534 -16.8534 -16.7200 -16.7200 -16.6795 -16.6795 -8.1831 -8.1831 -8.1766 -8.1766 -7.9328 -7.9328 -7.9261 -7.9261 -7.9007 -7.9007 -7.8911 -7.8911 -0.4136 -0.4136 -0.3238 -0.3238 -0.2217 -0.2217 -0.0442 -0.0442 -0.0158 -0.0158 0.0741 0.0741 0.2115 0.2115 0.4748 0.4748 0.5452 0.5452 0.7509 0.7509 0.8333 0.8333 0.8368 0.8368 1.0742 1.0742 1.1214 1.1214 1.2375 1.2375 1.3115 1.3115 1.3635 1.3635 1.4120 1.4120 9.1341 9.1341 9.1512 9.1512 9.1720 9.1720 10.6518 10.6518 10.9952 10.9952 11.3977 11.3977 11.4513 11.4513 12.3312 12.3313 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 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.2449 ( 9494 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5133 -24.5133 -24.5027 -24.5027 -23.0924 -23.0924 -22.6402 -22.6402 -22.6390 -22.6390 -18.0491 -18.0491 -17.9285 -17.9285 -17.8573 -17.8573 -17.4842 -17.4842 -17.4160 -17.4160 -17.3167 -17.3167 -16.8309 -16.8309 -16.6993 -16.6993 -16.6616 -16.6616 -8.2056 -8.2056 -8.1644 -8.1644 -7.9591 -7.9591 -7.9197 -7.9197 -7.9085 -7.9085 -7.8870 -7.8870 -0.4962 -0.4962 -0.2820 -0.2820 -0.2130 -0.2130 -0.1511 -0.1511 0.0571 0.0571 0.0760 0.0760 0.2393 0.2393 0.4201 0.4201 0.5009 0.5009 0.7926 0.7926 0.8247 0.8247 0.9732 0.9732 1.0725 1.0725 1.1775 1.1775 1.2361 1.2361 1.3224 1.3224 1.3547 1.3547 1.5150 1.5150 9.1084 9.1084 9.1430 9.1430 9.1620 9.1620 9.9251 9.9251 11.0997 11.0997 11.5143 11.5143 11.8700 11.8700 12.1372 12.1373 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 0.0000 0.0000 0.0000 0.0000 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 ( 9495 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5144 -24.5144 -24.5018 -24.5018 -23.0924 -23.0924 -22.6400 -22.6400 -22.6391 -22.6391 -18.0680 -18.0680 -17.9349 -17.9349 -17.8396 -17.8396 -17.5349 -17.5349 -17.3538 -17.3538 -17.2848 -17.2848 -16.8524 -16.8524 -16.7199 -16.7199 -16.6518 -16.6518 -8.2149 -8.2149 -8.1645 -8.1645 -7.9637 -7.9637 -7.9390 -7.9390 -7.9077 -7.9077 -7.8886 -7.8886 -0.4483 -0.4483 -0.2571 -0.2571 -0.2206 -0.2206 -0.1705 -0.1705 -0.0343 -0.0343 0.0480 0.0480 0.2558 0.2558 0.3364 0.3364 0.5207 0.5207 0.7902 0.7902 0.9542 0.9542 0.9846 0.9846 1.0817 1.0817 1.1878 1.1878 1.2693 1.2693 1.3901 1.3901 1.4347 1.4347 1.4840 1.4840 9.1098 9.1098 9.1148 9.1148 9.1368 9.1368 9.6177 9.6177 11.3079 11.3079 11.3294 11.3294 11.9678 11.9678 12.0628 12.0628 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 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.7348 ( 9494 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5099 -24.5099 -24.5057 -24.5057 -23.0924 -23.0924 -22.6401 -22.6401 -22.6393 -22.6393 -18.0379 -18.0379 -17.9004 -17.9004 -17.8468 -17.8468 -17.5347 -17.5347 -17.4521 -17.4521 -17.3180 -17.3180 -16.8224 -16.8224 -16.6885 -16.6885 -16.6488 -16.6488 -8.1853 -8.1853 -8.1689 -8.1689 -7.9395 -7.9395 -7.9174 -7.9174 -7.8932 -7.8932 -7.8846 -7.8846 -0.5281 -0.5281 -0.2541 -0.2541 -0.2210 -0.2210 -0.1391 -0.1391 -0.0067 -0.0067 0.1503 0.1503 0.3662 0.3662 0.4155 0.4155 0.5215 0.5215 0.8191 0.8191 0.8423 0.8423 0.8592 0.8592 1.0295 1.0295 1.0908 1.0908 1.1559 1.1559 1.2157 1.2157 1.3442 1.3442 1.4590 1.4590 9.1378 9.1378 9.1635 9.1635 9.1987 9.1987 10.6259 10.6259 11.0788 11.0788 11.5343 11.5343 11.7134 11.7134 12.1309 12.1311 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 0.0000 0.0000 0.0000 0.0000 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 0.0816 ( 9493 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5087 -24.5087 -24.5071 -24.5071 -23.0922 -23.0922 -22.6399 -22.6399 -22.6391 -22.6391 -18.0640 -18.0640 -17.9348 -17.9348 -17.8968 -17.8968 -17.4606 -17.4606 -17.3537 -17.3537 -17.2863 -17.2863 -16.8534 -16.8534 -16.7200 -16.7200 -16.6795 -16.6795 -8.1831 -8.1831 -8.1766 -8.1766 -7.9328 -7.9328 -7.9261 -7.9261 -7.9007 -7.9007 -7.8911 -7.8911 -0.4136 -0.4136 -0.3238 -0.3238 -0.2217 -0.2217 -0.0442 -0.0442 -0.0158 -0.0158 0.0741 0.0741 0.2115 0.2115 0.4748 0.4748 0.5452 0.5452 0.7509 0.7509 0.8333 0.8333 0.8368 0.8368 1.0742 1.0742 1.1214 1.1214 1.2375 1.2375 1.3115 1.3115 1.3635 1.3635 1.4120 1.4120 9.1341 9.1341 9.1512 9.1512 9.1720 9.1720 10.6518 10.6518 10.9952 10.9952 11.3977 11.3977 11.4513 11.4513 12.3313 12.3314 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 0.0000 0.0000 0.0000 0.0000 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 0.5715 ( 9494 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5099 -24.5099 -24.5057 -24.5057 -23.0924 -23.0924 -22.6401 -22.6401 -22.6393 -22.6393 -18.0379 -18.0379 -17.9004 -17.9004 -17.8468 -17.8468 -17.5347 -17.5347 -17.4521 -17.4521 -17.3180 -17.3180 -16.8224 -16.8224 -16.6885 -16.6885 -16.6488 -16.6488 -8.1853 -8.1853 -8.1689 -8.1689 -7.9395 -7.9395 -7.9174 -7.9174 -7.8932 -7.8932 -7.8846 -7.8846 -0.5281 -0.5281 -0.2541 -0.2541 -0.2210 -0.2210 -0.1391 -0.1391 -0.0067 -0.0067 0.1503 0.1503 0.3662 0.3662 0.4155 0.4155 0.5215 0.5215 0.8191 0.8191 0.8423 0.8423 0.8592 0.8592 1.0295 1.0295 1.0908 1.0908 1.1559 1.1559 1.2157 1.2157 1.3442 1.3442 1.4590 1.4590 9.1378 9.1378 9.1635 9.1635 9.1987 9.1987 10.6259 10.6259 11.0788 11.0788 11.5343 11.5343 11.7134 11.7134 12.1308 12.1309 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 9522 PWs) bands (ev): -44.9684 -44.9684 -43.7542 -43.7542 -24.5106 -24.5106 -24.5049 -24.5049 -23.0925 -23.0925 -22.6404 -22.6404 -22.6393 -22.6393 -18.0102 -18.0102 -17.8582 -17.8582 -17.8566 -17.8566 -17.5314 -17.5314 -17.4796 -17.4796 -17.4154 -17.4154 -16.7878 -16.7878 -16.6621 -16.6621 -16.6488 -16.6488 -8.1860 -8.1860 -8.1653 -8.1653 -7.9445 -7.9445 -7.9114 -7.9114 -7.8851 -7.8851 -7.8832 -7.8832 -0.6028 -0.6028 -0.3125 -0.3125 -0.1428 -0.1428 -0.1194 -0.1194 0.0617 0.0617 0.1621 0.1621 0.3549 0.3549 0.4637 0.4637 0.4842 0.4842 0.8262 0.8262 0.8630 0.8630 0.8745 0.8745 0.8929 0.8929 1.0909 1.0909 1.1936 1.1936 1.2259 1.2259 1.2286 1.2286 1.5104 1.5104 9.1254 9.1254 9.1892 9.1892 9.2079 9.2079 10.6973 10.6973 11.0013 11.0014 11.6123 11.6123 11.7574 11.7575 12.1776 12.1777 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 0.0000 0.0000 0.0000 0.0000 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 5.1893 ev ! total energy = -606.50667165 Ry Harris-Foulkes estimate = -606.50667165 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -318.54213659 Ry hartree contribution = 196.47086305 Ry xc contribution = -113.03998594 Ry ewald contribution = -371.39541217 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2NaScF6.save init_run : 2.70s CPU 2.89s WALL ( 1 calls) electrons : 75.42s CPU 77.42s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.31s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 64.67s CPU 65.43s WALL ( 9 calls) sum_band : 9.54s CPU 10.12s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 1.06s CPU 1.74s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.22s WALL ( 361 calls) cegterg : 62.59s CPU 63.08s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.77s WALL ( 171 calls) addusdens : 0.68s CPU 1.21s WALL ( 9 calls) Called by *egterg: h_psi : 39.58s CPU 39.92s WALL ( 948 calls) s_psi : 2.40s CPU 2.48s WALL ( 948 calls) g_psi : 0.08s CPU 0.09s WALL ( 758 calls) cdiaghg : 14.13s CPU 14.26s WALL ( 929 calls) cegterg:over : 2.74s CPU 2.71s WALL ( 758 calls) cegterg:upda : 2.58s CPU 2.59s WALL ( 758 calls) cegterg:last : 0.81s CPU 0.80s WALL ( 171 calls) cdiaghg:chol : 0.92s CPU 0.84s WALL ( 929 calls) cdiaghg:inve : 0.58s CPU 0.63s WALL ( 929 calls) cdiaghg:para : 1.14s CPU 1.12s WALL ( 1858 calls) Called by h_psi: h_psi:vloc : 34.52s CPU 34.78s WALL ( 948 calls) h_psi:vnl : 4.91s CPU 4.99s WALL ( 948 calls) add_vuspsi : 2.46s CPU 2.48s WALL ( 948 calls) General routines calbec : 3.30s CPU 3.37s WALL ( 1119 calls) fft : 0.22s CPU 0.23s WALL ( 294 calls) ffts : 0.03s CPU 0.02s WALL ( 76 calls) fftw : 37.76s CPU 38.03s WALL ( 212720 calls) interpolate : 0.08s CPU 0.08s WALL ( 76 calls) Parallel routines fft_scatter : 12.74s CPU 12.91s WALL ( 213090 calls) PWSCF : 1m23.16s CPU 1m27.32s WALL This run was terminated on: 18: 1:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=