Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59: 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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 199 59 17 8354 1339 211 Max 201 60 18 8356 1362 214 Sum 7193 2145 621 300783 48619 7615 bravais-lattice index = 14 lattice parameter (alat) = 11.8316 a.u. unit-cell volume = 1084.8600 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 11.831574 celldm(2)= 1.000000 celldm(3)= 0.655007 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 0.655007 ) 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 1.526701 ) 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) V 13.00 50.94150 V( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 3 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 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 = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2544501), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5089003), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7633504), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2544501), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.5089003), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7633504), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2544501), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.5089003), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7633504), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2544501), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.5089003), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7633504), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2544501), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.5089003), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7633504), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2544501), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.5089003), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7633504), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 300783 G-vectors FFT dimensions: ( 96, 96, 64) Smooth grid: 48619 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 348, 118) NL pseudopotentials 0.73 Mb ( 174, 276) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.06 Mb ( 8355) G-vector shells 0.03 Mb ( 3760) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.51 Mb ( 348, 472) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 0.99 Mb ( 276, 2, 118) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 97.99811, renormalised to 98.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 70.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 16.0 secs total energy = -654.75778680 Ry Harris-Foulkes estimate = -658.18425019 Ry estimated scf accuracy < 4.51610558 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-03, avg # of iterations = 4.0 total cpu time spent up to now is 29.9 secs total energy = -648.74395295 Ry Harris-Foulkes estimate = -663.69413521 Ry estimated scf accuracy < 66.74872888 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-03, avg # of iterations = 3.8 total cpu time spent up to now is 39.9 secs total energy = -656.80599966 Ry Harris-Foulkes estimate = -657.92305171 Ry estimated scf accuracy < 3.57149398 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 3.0 total cpu time spent up to now is 47.9 secs total energy = -657.11271450 Ry Harris-Foulkes estimate = -657.20849642 Ry estimated scf accuracy < 0.54350180 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 3.9 total cpu time spent up to now is 57.9 secs total energy = -657.20553938 Ry Harris-Foulkes estimate = -657.24277300 Ry estimated scf accuracy < 0.19189483 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.6 total cpu time spent up to now is 64.7 secs total energy = -657.20252947 Ry Harris-Foulkes estimate = -657.21547729 Ry estimated scf accuracy < 0.05182640 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-05, avg # of iterations = 3.8 total cpu time spent up to now is 75.4 secs total energy = -657.21148835 Ry Harris-Foulkes estimate = -657.21760923 Ry estimated scf accuracy < 0.02092849 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 1.7 total cpu time spent up to now is 82.2 secs total energy = -657.20998611 Ry Harris-Foulkes estimate = -657.21281510 Ry estimated scf accuracy < 0.00668359 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-06, avg # of iterations = 5.1 total cpu time spent up to now is 95.7 secs total energy = -657.21247509 Ry Harris-Foulkes estimate = -657.21294042 Ry estimated scf accuracy < 0.00098958 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 4.7 total cpu time spent up to now is 106.4 secs total energy = -657.21269849 Ry Harris-Foulkes estimate = -657.21287143 Ry estimated scf accuracy < 0.00038349 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-07, avg # of iterations = 3.3 total cpu time spent up to now is 114.7 secs total energy = -657.21275830 Ry Harris-Foulkes estimate = -657.21275959 Ry estimated scf accuracy < 0.00000958 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-09, avg # of iterations = 4.5 total cpu time spent up to now is 129.6 secs total energy = -657.21277844 Ry Harris-Foulkes estimate = -657.21277843 Ry estimated scf accuracy < 0.00000085 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-10, avg # of iterations = 1.2 total cpu time spent up to now is 136.2 secs total energy = -657.21277820 Ry Harris-Foulkes estimate = -657.21277848 Ry estimated scf accuracy < 0.00000071 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-10, avg # of iterations = 1.0 total cpu time spent up to now is 142.6 secs total energy = -657.21277815 Ry Harris-Foulkes estimate = -657.21277822 Ry estimated scf accuracy < 0.00000026 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 3.9 total cpu time spent up to now is 153.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6137 PWs) bands (ev): -58.6401 -58.6401 -58.6400 -58.6400 -33.2397 -33.2397 -33.2396 -33.2396 -32.3103 -32.3103 -32.3094 -32.3094 -31.9645 -31.9645 -31.9633 -31.9633 -18.6949 -18.6949 -18.5879 -18.5879 -14.3381 -14.3381 -14.2274 -14.2274 -14.2120 -14.2120 -14.2099 -14.2099 -14.1414 -14.1414 -14.1265 -14.1265 -11.4962 -11.4962 -11.4956 -11.4956 -4.5536 -4.5536 -3.8886 -3.8886 -2.5198 -2.5198 -2.0903 -2.0903 -1.3381 -1.3381 -1.3185 -1.3185 -1.0471 -1.0471 -1.0344 -1.0344 0.5205 0.5205 0.7674 0.7674 0.8358 0.8358 1.1828 1.1828 1.1860 1.1860 2.1067 2.1067 2.1339 2.1339 2.3401 2.3401 2.4595 2.4595 2.7819 2.7819 3.0750 3.0750 3.1240 3.1240 3.1594 3.1594 3.1692 3.1692 3.1781 3.1781 3.1909 3.1909 3.4488 3.4488 3.8906 3.8906 3.8935 3.8935 3.9459 3.9459 3.9616 3.9616 4.7026 4.7026 7.4939 7.4939 7.5360 7.5360 7.8670 7.8670 7.8994 7.8994 7.9709 7.9709 7.9989 7.9989 8.6289 8.6289 8.7863 8.7863 8.8664 8.8664 8.8779 8.8779 11.9436 11.9436 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 0.0342 0.0342 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2545 ( 6089 PWs) bands (ev): -58.6400 -58.6400 -58.6399 -58.6399 -33.2420 -33.2420 -33.2418 -33.2418 -32.3110 -32.3110 -32.3101 -32.3101 -31.9644 -31.9644 -31.9631 -31.9631 -18.6698 -18.6698 -18.5648 -18.5648 -14.3932 -14.3932 -14.2703 -14.2703 -14.2115 -14.2115 -14.2048 -14.2048 -14.1386 -14.1386 -14.1236 -14.1236 -11.4292 -11.4292 -11.4192 -11.4192 -4.5194 -4.5194 -3.8668 -3.8668 -2.5304 -2.5304 -2.0882 -2.0882 -1.4831 -1.4831 -1.4650 -1.4650 -1.1323 -1.1323 -1.1206 -1.1206 0.6419 0.6419 0.8250 0.8250 0.9924 0.9924 1.2420 1.2420 1.2452 1.2452 1.9784 1.9784 2.1310 2.1310 2.1585 2.1585 2.2811 2.2811 2.4109 2.4109 2.8983 2.8983 2.9569 2.9569 3.0540 3.0540 3.0737 3.0737 3.0967 3.0967 3.1183 3.1183 3.3792 3.3792 4.0139 4.0139 4.0165 4.0165 4.1180 4.1180 4.1325 4.1325 4.6375 4.6375 7.4962 7.4962 7.5293 7.5293 8.0253 8.0253 8.0578 8.0578 8.1136 8.1136 8.1422 8.1422 8.6322 8.6322 8.8953 8.8953 9.3106 9.3106 9.3332 9.3332 12.3653 12.3653 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 0.0290 0.0290 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5089 ( 6057 PWs) bands (ev): -58.6398 -58.6398 -58.6398 -58.6398 -33.2465 -33.2465 -33.2464 -33.2464 -32.3123 -32.3123 -32.3114 -32.3114 -31.9640 -31.9640 -31.9628 -31.9628 -18.6182 -18.6182 -18.5173 -18.5173 -14.5045 -14.5045 -14.3735 -14.3735 -14.1974 -14.1974 -14.1898 -14.1898 -14.1333 -14.1333 -14.1183 -14.1183 -11.2808 -11.2808 -11.2701 -11.2701 -4.4535 -4.4535 -3.8226 -3.8226 -2.5533 -2.5533 -2.0857 -2.0857 -1.7285 -1.7285 -1.7112 -1.7112 -1.3114 -1.3114 -1.2997 -1.2997 0.8026 0.8026 0.9576 0.9576 1.2636 1.2636 1.3575 1.3575 1.3634 1.3634 1.4021 1.4021 1.6568 1.6568 2.1777 2.1777 2.2059 2.2059 2.3693 2.3693 2.4699 2.4699 2.5679 2.5679 2.8594 2.8594 2.8799 2.8799 2.9329 2.9329 2.9550 2.9550 3.2078 3.2078 4.2791 4.2791 4.2827 4.2827 4.4305 4.4305 4.4456 4.4456 4.5118 4.5118 7.5011 7.5011 7.5156 7.5156 8.3438 8.3438 8.3767 8.3767 8.3990 8.3990 8.4285 8.4285 8.6389 8.6389 8.9307 8.9307 10.1132 10.1132 10.1729 10.1729 13.3149 13.3149 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 0.0204 0.0204 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7634 ( 6018 PWs) bands (ev): -58.6397 -58.6397 -58.6397 -58.6397 -33.2487 -33.2487 -33.2486 -33.2486 -32.3129 -32.3129 -32.3121 -32.3121 -31.9639 -31.9639 -31.9627 -31.9627 -18.5915 -18.5915 -18.4927 -18.4927 -14.5606 -14.5606 -14.4258 -14.4258 -14.1897 -14.1897 -14.1819 -14.1819 -14.1310 -14.1310 -14.1159 -14.1159 -11.2006 -11.2006 -11.1955 -11.1955 -4.4222 -4.4222 -3.8000 -3.8000 -2.5662 -2.5662 -2.0853 -2.0853 -1.8371 -1.8371 -1.8200 -1.8200 -1.3995 -1.3995 -1.3875 -1.3875 0.6750 0.6750 0.9765 0.9765 1.0335 1.0335 1.4181 1.4181 1.4241 1.4241 1.8318 1.8318 1.9094 1.9094 1.9387 1.9387 1.9593 1.9593 2.2045 2.2045 2.2329 2.2329 2.5360 2.5360 2.7665 2.7665 2.7872 2.7872 2.8424 2.8424 2.8649 2.8649 3.1069 3.1069 4.4137 4.4137 4.4177 4.4177 4.4462 4.4462 4.5801 4.5801 4.5936 4.5936 7.5048 7.5048 7.5076 7.5076 8.5044 8.5044 8.5375 8.5375 8.5448 8.5448 8.5715 8.5715 8.6452 8.6452 8.9490 8.9490 10.4583 10.4583 10.5332 10.5332 13.8968 13.8969 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 0.0157 0.0157 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 6110 PWs) bands (ev): -58.6400 -58.6400 -58.6400 -58.6400 -33.2397 -33.2397 -33.2396 -33.2396 -32.3102 -32.3102 -32.3096 -32.3096 -31.9644 -31.9644 -31.9635 -31.9635 -18.6700 -18.6700 -18.5937 -18.5937 -14.3442 -14.3442 -14.2246 -14.2246 -14.2117 -14.2117 -14.1996 -14.1996 -14.1952 -14.1952 -14.1438 -14.1438 -11.4906 -11.4906 -11.4901 -11.4901 -4.4047 -4.4047 -3.9240 -3.9240 -2.3888 -2.3888 -2.0322 -2.0322 -1.3536 -1.3536 -1.2916 -1.2916 -1.1089 -1.1089 -1.0881 -1.0881 0.6005 0.6005 0.8131 0.8131 0.8792 0.8792 1.1063 1.1063 1.2407 1.2407 1.9455 1.9455 2.1840 2.1840 2.2871 2.2871 2.4839 2.4839 2.7400 2.7400 2.8590 2.8590 2.9425 2.9425 3.1395 3.1395 3.1446 3.1446 3.2792 3.2792 3.3177 3.3177 3.5675 3.5675 3.6759 3.6759 3.6905 3.6905 3.8550 3.8550 4.0751 4.0751 4.6416 4.6416 7.4495 7.4495 7.4925 7.4925 7.8133 7.8133 7.9074 7.9074 7.9148 7.9148 7.9818 7.9818 8.7603 8.7603 8.8569 8.8569 8.9832 8.9832 9.1235 9.1235 12.3744 12.3744 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 0.4799 0.4799 0.0378 0.0378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2545 ( 6093 PWs) bands (ev): -58.6400 -58.6400 -58.6399 -58.6399 -33.2420 -33.2420 -33.2419 -33.2419 -32.3109 -32.3109 -32.3103 -32.3103 -31.9642 -31.9642 -31.9634 -31.9634 -18.6452 -18.6452 -18.5704 -18.5704 -14.3846 -14.3846 -14.2717 -14.2717 -14.2201 -14.2201 -14.1961 -14.1961 -14.1912 -14.1912 -14.1410 -14.1410 -11.4237 -11.4237 -11.4168 -11.4168 -4.3694 -4.3694 -3.8972 -3.8972 -2.3992 -2.3992 -2.0311 -2.0311 -1.4693 -1.4693 -1.4306 -1.4306 -1.1909 -1.1909 -1.1690 -1.1690 0.7091 0.7091 0.8800 0.8800 1.0192 1.0192 1.1729 1.1729 1.2442 1.2442 1.8628 1.8628 2.0412 2.0412 2.1953 2.1953 2.3024 2.3024 2.3793 2.3793 2.6058 2.6058 2.6885 2.6885 3.0476 3.0476 3.0663 3.0663 3.2680 3.2680 3.2801 3.2801 3.5420 3.5420 3.8318 3.8318 3.8882 3.8882 3.9663 3.9663 4.1926 4.1926 4.5911 4.5911 7.4612 7.4612 7.4962 7.4962 7.9701 7.9701 8.0507 8.0507 8.0644 8.0644 8.1243 8.1243 8.8553 8.8553 9.0235 9.0235 9.4346 9.4346 9.4658 9.4658 12.7285 12.7285 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 0.2814 0.2814 0.0291 0.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5089 ( 6069 PWs) bands (ev): -58.6398 -58.6398 -58.6398 -58.6398 -33.2465 -33.2465 -33.2464 -33.2464 -32.3122 -32.3122 -32.3116 -32.3116 -31.9639 -31.9639 -31.9631 -31.9631 -18.5942 -18.5942 -18.5223 -18.5223 -14.4830 -14.4830 -14.3761 -14.3761 -14.2168 -14.2168 -14.1842 -14.1842 -14.1823 -14.1823 -14.1347 -14.1347 -11.2783 -11.2783 -11.2710 -11.2710 -4.3007 -4.3007 -3.8429 -3.8429 -2.4219 -2.4219 -2.0326 -2.0326 -1.6785 -1.6785 -1.6591 -1.6591 -1.3813 -1.3813 -1.3100 -1.3100 0.8524 0.8524 1.0174 1.0174 1.2190 1.2190 1.2901 1.2901 1.3231 1.3231 1.3821 1.3821 1.5603 1.5603 1.9559 1.9559 2.1472 2.1472 2.2019 2.2019 2.3139 2.3139 2.4934 2.4934 2.8632 2.8632 2.8977 2.8977 3.0753 3.0753 3.1474 3.1474 3.4322 3.4322 4.1247 4.1247 4.1565 4.1565 4.2223 4.2223 4.4538 4.4538 4.5327 4.5327 7.4823 7.4823 7.5001 7.5001 8.2923 8.2923 8.3432 8.3432 8.3724 8.3724 8.4118 8.4118 8.8822 8.8822 9.0851 9.0851 10.2697 10.2697 10.3047 10.3047 13.5252 13.5252 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 0.0766 0.0766 0.0219 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.7634 ( 6096 PWs) bands (ev): -58.6398 -58.6398 -58.6397 -58.6397 -33.2487 -33.2487 -33.2487 -33.2487 -32.3128 -32.3128 -32.3122 -32.3122 -31.9638 -31.9638 -31.9629 -31.9629 -18.5679 -18.5679 -18.4975 -18.4975 -14.5360 -14.5360 -14.4291 -14.4291 -14.2117 -14.2117 -14.1797 -14.1797 -14.1762 -14.1762 -14.1316 -14.1316 -11.2006 -11.2006 -11.1972 -11.1972 -4.2675 -4.2675 -3.8153 -3.8153 -2.4346 -2.4346 -2.0369 -2.0369 -1.7796 -1.7796 -1.7516 -1.7516 -1.4728 -1.4728 -1.3799 -1.3799 0.7241 0.7241 1.0015 1.0015 1.0897 1.0897 1.2878 1.2878 1.3651 1.3651 1.5725 1.5725 1.6532 1.6532 1.6868 1.6868 1.9957 1.9957 2.1251 2.1251 2.2993 2.2993 2.5054 2.5054 2.7737 2.7737 2.8075 2.8075 2.9392 2.9392 3.0347 3.0347 3.3541 3.3541 4.1962 4.1962 4.2688 4.2688 4.3746 4.3746 4.5531 4.5531 4.5858 4.5858 7.4961 7.4961 7.4985 7.4985 8.4551 8.4551 8.4957 8.4957 8.5291 8.5291 8.5591 8.5591 8.8921 8.8921 9.1062 9.1062 10.6286 10.6286 10.6756 10.6756 13.9523 13.9523 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 0.0293 0.0293 0.0247 0.0247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 6074 PWs) bands (ev): -58.6400 -58.6400 -58.6400 -58.6400 -33.2397 -33.2397 -33.2397 -33.2397 -32.3100 -32.3100 -32.3100 -32.3100 -31.9640 -31.9640 -31.9640 -31.9640 -18.6222 -18.6222 -18.6222 -18.6222 -14.3062 -14.3062 -14.3062 -14.3062 -14.2142 -14.2142 -14.2142 -14.2142 -14.1708 -14.1708 -14.1708 -14.1708 -11.4850 -11.4850 -11.4850 -11.4850 -4.1118 -4.1118 -4.1118 -4.1118 -2.0984 -2.0984 -2.0984 -2.0984 -1.2872 -1.2872 -1.2872 -1.2872 -1.1981 -1.1981 -1.1981 -1.1981 0.7970 0.7970 0.7970 0.7970 0.9491 0.9491 0.9491 0.9491 1.5274 1.5274 1.5274 1.5274 2.2321 2.2321 2.2321 2.2321 2.5410 2.5410 2.5410 2.5410 2.8541 2.8541 2.8541 2.8541 3.1093 3.1093 3.1093 3.1093 3.3113 3.3113 3.3113 3.3113 3.5103 3.5103 3.5103 3.5103 3.7429 3.7429 3.7429 3.7429 4.3907 4.3907 4.3907 4.3907 7.4143 7.4143 7.4143 7.4143 7.8082 7.8082 7.8082 7.8082 7.9550 7.9550 7.9550 7.9550 8.8193 8.8193 8.8193 8.8193 9.2978 9.2978 9.2978 9.2978 13.4068 13.4068 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 0.9249 0.9249 0.9249 0.9249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2545 ( 6092 PWs) bands (ev): -58.6399 -58.6399 -58.6399 -58.6399 -33.2419 -33.2419 -33.2419 -33.2419 -32.3106 -32.3106 -32.3106 -32.3106 -31.9639 -31.9639 -31.9639 -31.9639 -18.5982 -18.5982 -18.5982 -18.5982 -14.3302 -14.3302 -14.3300 -14.3300 -14.2350 -14.2350 -14.2350 -14.2350 -14.1684 -14.1684 -14.1683 -14.1683 -11.4164 -11.4164 -11.4164 -11.4164 -4.0781 -4.0781 -4.0781 -4.0781 -2.1062 -2.1062 -2.1058 -2.1058 -1.3542 -1.3542 -1.3503 -1.3503 -1.3170 -1.3170 -1.3136 -1.3136 0.8975 0.8975 0.8990 0.8990 1.0297 1.0297 1.0306 1.0306 1.4494 1.4494 1.4512 1.4512 2.1179 2.1179 2.1213 2.1213 2.3079 2.3079 2.3086 2.3086 2.5033 2.5033 2.5056 2.5056 3.0266 3.0266 3.0270 3.0270 3.3619 3.3619 3.3619 3.3619 3.6939 3.6939 3.6948 3.6948 3.8026 3.8026 3.8040 3.8040 4.3986 4.3986 4.3994 4.3994 7.4292 7.4292 7.4292 7.4292 7.9585 7.9585 7.9593 7.9593 8.0990 8.0990 8.1001 8.1001 9.0348 9.0348 9.0350 9.0350 9.6301 9.6301 9.6304 9.6304 13.6082 13.6083 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 0.8049 0.8049 0.8044 0.8044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5089 ( 6088 PWs) bands (ev): -58.6398 -58.6398 -58.6398 -58.6398 -33.2464 -33.2464 -33.2464 -33.2464 -32.3119 -32.3119 -32.3119 -32.3119 -31.9635 -31.9635 -31.9635 -31.9635 -18.5487 -18.5487 -18.5487 -18.5487 -14.4185 -14.4185 -14.4185 -14.4185 -14.2409 -14.2409 -14.2408 -14.2408 -14.1594 -14.1594 -14.1592 -14.1592 -11.2739 -11.2739 -11.2739 -11.2739 -4.0111 -4.0111 -4.0111 -4.0111 -2.1258 -2.1258 -2.1252 -2.1252 -1.5414 -1.5414 -1.5389 -1.5389 -1.4601 -1.4601 -1.4583 -1.4583 1.0478 1.0478 1.0511 1.0511 1.1591 1.1591 1.1617 1.1617 1.2776 1.2776 1.2784 1.2784 1.5661 1.5661 1.5672 1.5672 2.0593 2.0593 2.0617 2.0617 2.4140 2.4140 2.4162 2.4162 2.8501 2.8501 2.8501 2.8501 3.2644 3.2644 3.2653 3.2653 3.8248 3.8248 3.8250 3.8250 4.0152 4.0152 4.0157 4.0157 4.5028 4.5028 4.5034 4.5034 7.4582 7.4582 7.4583 7.4583 8.2760 8.2760 8.2771 8.2771 8.3926 8.3926 8.3940 8.3940 9.1265 9.1265 9.1267 9.1267 10.4595 10.4595 10.4598 10.4598 13.9774 13.9782 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 0.3281 0.3281 0.3264 0.3264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.7634 ( 6064 PWs) bands (ev): -58.6397 -58.6397 -58.6397 -58.6397 -33.2487 -33.2487 -33.2487 -33.2487 -32.3126 -32.3126 -32.3126 -32.3126 -31.9634 -31.9634 -31.9634 -31.9634 -18.5232 -18.5232 -18.5232 -18.5232 -14.4699 -14.4699 -14.4699 -14.4699 -14.2374 -14.2374 -14.2374 -14.2374 -14.1544 -14.1544 -14.1544 -14.1544 -11.1998 -11.1998 -11.1998 -11.1998 -3.9780 -3.9780 -3.9780 -3.9780 -2.1383 -2.1383 -2.1383 -2.1383 -1.6381 -1.6381 -1.6381 -1.6381 -1.5127 -1.5127 -1.5127 -1.5127 0.9211 0.9211 0.9211 0.9211 1.1824 1.1824 1.1824 1.1824 1.3078 1.3078 1.3078 1.3078 1.3792 1.3792 1.3792 1.3792 2.0495 2.0495 2.0495 2.0495 2.4368 2.4368 2.4368 2.4368 2.7546 2.7546 2.7546 2.7546 3.1470 3.1470 3.1470 3.1470 3.8021 3.8021 3.8021 3.8021 4.1570 4.1570 4.1570 4.1570 4.5880 4.5880 4.5880 4.5880 7.4732 7.4732 7.4732 7.4732 8.4434 8.4434 8.4434 8.4434 8.5436 8.5436 8.5436 8.5436 9.1470 9.1470 9.1470 9.1470 10.8367 10.8367 10.8367 10.8367 14.1530 14.1530 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 0.1399 0.1399 0.1399 0.1399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 6098 PWs) bands (ev): -58.6400 -58.6400 -58.6400 -58.6400 -33.2397 -33.2397 -33.2396 -33.2396 -32.3102 -32.3102 -32.3097 -32.3097 -31.9643 -31.9643 -31.9637 -31.9637 -18.6491 -18.6491 -18.5947 -18.5947 -14.3618 -14.3618 -14.2633 -14.2633 -14.2157 -14.2157 -14.2081 -14.2081 -14.1873 -14.1873 -14.1461 -14.1461 -11.4853 -11.4853 -11.4847 -11.4847 -4.2730 -4.2730 -3.9220 -3.9220 -2.2742 -2.2742 -1.9569 -1.9569 -1.4588 -1.4588 -1.2302 -1.2302 -1.1982 -1.1982 -1.0565 -1.0565 0.6648 0.6648 0.8456 0.8456 0.9094 0.9094 1.0570 1.0570 1.2938 1.2938 1.9890 1.9890 2.0283 2.0283 2.2210 2.2210 2.4788 2.4788 2.6526 2.6526 2.8593 2.8593 2.8965 2.8965 2.9596 2.9596 3.0709 3.0709 3.3342 3.3342 3.4141 3.4141 3.5109 3.5109 3.5688 3.5688 3.7328 3.7328 3.7385 3.7385 4.0707 4.0707 4.5890 4.5890 7.3909 7.3909 7.4382 7.4382 7.7754 7.7754 7.8367 7.8367 7.9084 7.9084 7.9727 7.9727 8.9282 8.9282 8.9825 8.9825 9.1491 9.1491 9.2642 9.2642 12.7448 12.7448 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 0.9857 0.9857 0.6794 0.6794 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2545 ( 6097 PWs) bands (ev): -58.6400 -58.6400 -58.6399 -58.6399 -33.2420 -33.2420 -33.2419 -33.2419 -32.3108 -32.3108 -32.3104 -32.3104 -31.9642 -31.9642 -31.9635 -31.9635 -18.6246 -18.6246 -18.5712 -18.5712 -14.3851 -14.3851 -14.2721 -14.2721 -14.2505 -14.2505 -14.2327 -14.2327 -14.1828 -14.1828 -14.1436 -14.1436 -11.4188 -11.4188 -11.4140 -11.4140 -4.2358 -4.2358 -3.8893 -3.8893 -2.2865 -2.2865 -1.9543 -1.9543 -1.5753 -1.5753 -1.3162 -1.3162 -1.2979 -1.2979 -1.1253 -1.1253 0.7505 0.7505 0.9118 0.9118 1.0353 1.0353 1.0713 1.0713 1.3054 1.3054 1.8576 1.8576 1.9744 1.9744 2.1176 2.1176 2.2753 2.2753 2.3744 2.3744 2.4721 2.4721 2.5506 2.5506 2.9283 2.9283 2.9956 2.9956 3.3724 3.3724 3.4216 3.4216 3.5601 3.5601 3.7297 3.7297 3.8765 3.8765 3.9061 3.9061 4.1166 4.1166 4.5382 4.5382 7.4137 7.4137 7.4518 7.4518 7.9397 7.9397 7.9918 7.9918 8.0451 8.0451 8.1037 8.1037 9.1439 9.1439 9.2715 9.2715 9.4850 9.4850 9.5074 9.5074 13.0451 13.0451 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 0.9279 0.9279 0.4395 0.4395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5089 ( 6086 PWs) bands (ev): -58.6398 -58.6398 -58.6398 -58.6398 -33.2465 -33.2465 -33.2464 -33.2464 -32.3121 -32.3121 -32.3117 -32.3117 -31.9638 -31.9638 -31.9632 -31.9632 -18.5741 -18.5741 -18.5228 -18.5228 -14.4655 -14.4655 -14.3730 -14.3730 -14.2498 -14.2498 -14.2400 -14.2400 -14.1717 -14.1717 -14.1374 -14.1374 -11.2765 -11.2765 -11.2714 -11.2714 -4.1615 -4.1615 -3.8236 -3.8236 -2.3151 -2.3151 -1.9499 -1.9499 -1.7822 -1.7822 -1.4959 -1.4959 -1.4609 -1.4609 -1.2701 -1.2701 0.8740 0.8740 1.0048 1.0048 1.0963 1.0963 1.2760 1.2760 1.3226 1.3226 1.3762 1.3762 1.5490 1.5490 1.9134 1.9134 1.9477 1.9477 2.0378 2.0378 2.2245 2.2245 2.4389 2.4389 2.8155 2.8155 2.8618 2.8618 3.2666 3.2666 3.2848 3.2848 3.5493 3.5493 4.0032 4.0032 4.1129 4.1129 4.1891 4.1891 4.3219 4.3219 4.4659 4.4659 7.4525 7.4525 7.4729 7.4729 8.2779 8.2779 8.3083 8.3083 8.3370 8.3370 8.3782 8.3782 9.1578 9.1578 9.3063 9.3063 10.3683 10.3683 10.3951 10.3951 13.7182 13.7182 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 0.4270 0.4270 0.1422 0.1422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.7634 ( 6088 PWs) bands (ev): -58.6398 -58.6398 -58.6397 -58.6397 -33.2487 -33.2487 -33.2487 -33.2487 -32.3128 -32.3128 -32.3124 -32.3124 -31.9637 -31.9637 -31.9631 -31.9631 -18.5481 -18.5481 -18.4979 -18.4979 -14.5146 -14.5146 -14.4264 -14.4264 -14.2465 -14.2465 -14.2357 -14.2357 -14.1659 -14.1659 -14.1344 -14.1344 -11.2011 -11.2011 -11.1987 -11.1987 -4.1245 -4.1245 -3.7904 -3.7904 -2.3321 -2.3321 -1.9493 -1.9493 -1.8761 -1.8761 -1.5812 -1.5812 -1.5335 -1.5335 -1.3428 -1.3428 0.7591 0.7591 1.0181 1.0181 1.0497 1.0497 1.1375 1.1375 1.3880 1.3880 1.4159 1.4159 1.5481 1.5481 1.6034 1.6034 1.8649 1.8649 1.9595 1.9595 2.2340 2.2340 2.4921 2.4921 2.7837 2.7837 2.8554 2.8554 3.1064 3.1064 3.1521 3.1521 3.4970 3.4970 4.1158 4.1158 4.1999 4.1999 4.3084 4.3084 4.4522 4.4522 4.4736 4.4736 7.4734 7.4734 7.4809 7.4809 8.4503 8.4503 8.4727 8.4727 8.4882 8.4882 8.5212 8.5212 9.1648 9.1648 9.3222 9.3222 10.7465 10.7465 10.7818 10.7818 14.0810 14.0811 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 0.1379 0.1379 0.0842 0.0842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 6098 PWs) bands (ev): -58.6400 -58.6400 -58.6400 -58.6400 -33.2397 -33.2397 -33.2397 -33.2397 -32.3100 -32.3100 -32.3100 -32.3100 -31.9641 -31.9641 -31.9641 -31.9641 -18.6119 -18.6119 -18.6118 -18.6118 -14.3499 -14.3499 -14.3454 -14.3454 -14.2142 -14.2142 -14.2060 -14.2060 -14.1686 -14.1686 -14.1611 -14.1611 -11.4801 -11.4801 -11.4797 -11.4797 -4.0361 -4.0361 -4.0320 -4.0320 -2.0049 -2.0049 -1.9946 -1.9946 -1.4388 -1.4388 -1.4271 -1.4271 -1.1097 -1.1097 -1.1013 -1.1013 0.8315 0.8315 0.8343 0.8343 0.9296 0.9296 0.9536 0.9536 1.5743 1.5743 1.6043 1.6043 2.0602 2.0602 2.1585 2.1585 2.4237 2.4237 2.5156 2.5156 2.8637 2.8637 2.8743 2.8743 2.9421 2.9421 2.9982 2.9982 3.3009 3.3009 3.4134 3.4134 3.4225 3.4225 3.4868 3.4868 3.6844 3.6844 3.7261 3.7261 4.3423 4.3423 4.4121 4.4121 7.3333 7.3333 7.3711 7.3711 7.7245 7.7245 7.7575 7.7575 7.9449 7.9449 7.9548 7.9548 8.9634 8.9634 9.0153 9.0153 9.4135 9.4135 9.4779 9.4779 13.6038 13.6090 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 0.9998 0.9998 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2545 ( 6114 PWs) bands (ev): -58.6400 -58.6400 -58.6400 -58.6400 -33.2419 -33.2419 -33.2419 -33.2419 -32.3107 -32.3107 -32.3107 -32.3107 -31.9639 -31.9639 -31.9639 -31.9639 -18.5883 -18.5883 -18.5876 -18.5876 -14.3542 -14.3542 -14.3465 -14.3465 -14.2595 -14.2595 -14.2455 -14.2455 -14.1656 -14.1656 -14.1575 -14.1575 -11.4129 -11.4129 -11.4126 -11.4126 -4.0135 -4.0135 -3.9777 -3.9777 -2.0169 -2.0169 -2.0050 -2.0050 -1.5242 -1.5242 -1.5003 -1.5003 -1.1867 -1.1867 -1.1742 -1.1742 0.8758 0.8758 0.9060 0.9060 0.9874 0.9874 1.0202 1.0202 1.5057 1.5057 1.5427 1.5427 1.9504 1.9504 2.1346 2.1346 2.1928 2.1928 2.3059 2.3059 2.3839 2.3839 2.4487 2.4487 2.8711 2.8711 2.9820 2.9820 3.4439 3.4439 3.4724 3.4724 3.5418 3.5418 3.5884 3.5884 3.8472 3.8472 3.8571 3.8571 4.3061 4.3061 4.3897 4.3897 7.3630 7.3630 7.3903 7.3903 7.8985 7.8985 7.9224 7.9224 8.0686 8.0686 8.0854 8.0854 9.3248 9.3248 9.3837 9.3837 9.6022 9.6022 9.6724 9.6724 13.7538 13.7539 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 0.9981 0.9981 0.9863 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5089 ( 6098 PWs) bands (ev): -58.6398 -58.6398 -58.6398 -58.6398 -33.2464 -33.2464 -33.2464 -33.2464 -32.3120 -32.3120 -32.3120 -32.3120 -31.9636 -31.9636 -31.9636 -31.9636 -18.5390 -18.5390 -18.5382 -18.5382 -14.4109 -14.4109 -14.4030 -14.4030 -14.2954 -14.2954 -14.2814 -14.2814 -14.1569 -14.1569 -14.1496 -14.1496 -11.2735 -11.2735 -11.2732 -11.2732 -3.9363 -3.9363 -3.8997 -3.8997 -2.0516 -2.0516 -2.0401 -2.0401 -1.6615 -1.6615 -1.6367 -1.6367 -1.3337 -1.3337 -1.3112 -1.3112 0.9160 0.9160 0.9867 0.9867 1.0582 1.0582 1.1061 1.1061 1.3628 1.3628 1.4000 1.4000 1.5432 1.5432 1.5984 1.5984 1.8575 1.8575 1.9083 1.9083 2.2850 2.2850 2.3582 2.3582 2.7817 2.7817 2.8804 2.8804 3.3720 3.3720 3.4291 3.4291 3.7361 3.7361 3.7821 3.7821 4.0296 4.0296 4.1249 4.1249 4.2927 4.2927 4.4205 4.4205 7.4143 7.4143 7.4303 7.4303 8.2491 8.2491 8.2623 8.2623 8.3455 8.3455 8.3593 8.3593 9.4162 9.4162 9.4302 9.4302 10.5065 10.5065 10.5141 10.5141 14.0457 14.0457 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 0.9247 0.9247 0.7920 0.7920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.7634 ( 6052 PWs) bands (ev): -58.6397 -58.6397 -58.6397 -58.6397 -33.2487 -33.2487 -33.2487 -33.2487 -32.3126 -32.3126 -32.3126 -32.3126 -31.9634 -31.9634 -31.9634 -31.9634 -18.5132 -18.5132 -18.5131 -18.5131 -14.4578 -14.4578 -14.4525 -14.4525 -14.2924 -14.2924 -14.2816 -14.2816 -14.1523 -14.1523 -14.1456 -14.1456 -11.2010 -11.2010 -11.2008 -11.2008 -3.8807 -3.8807 -3.8770 -3.8770 -2.0798 -2.0798 -2.0660 -2.0660 -1.7107 -1.7107 -1.6978 -1.6978 -1.4035 -1.4035 -1.3760 -1.3760 0.9138 0.9138 0.9324 0.9324 0.9725 0.9725 1.0245 1.0245 1.2568 1.2568 1.2741 1.2741 1.4541 1.4541 1.4714 1.4714 1.8102 1.8102 1.8280 1.8280 2.3270 2.3270 2.3937 2.3937 2.8174 2.8174 2.8790 2.8790 3.2243 3.2243 3.2902 3.2902 3.7934 3.7934 3.8403 3.8403 4.0857 4.0857 4.2273 4.2273 4.3472 4.3472 4.4878 4.4878 7.4398 7.4398 7.4511 7.4511 8.4290 8.4290 8.4394 8.4394 8.4930 8.4930 8.5013 8.5013 9.4277 9.4277 9.4441 9.4441 10.9063 10.9063 10.9092 10.9092 14.2137 14.2140 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 0.6544 0.6544 0.4516 0.4516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 6100 PWs) bands (ev): -58.6400 -58.6400 -58.6400 -58.6400 -33.2397 -33.2397 -33.2397 -33.2397 -32.3100 -32.3100 -32.3100 -32.3100 -31.9641 -31.9641 -31.9641 -31.9641 -18.6014 -18.6014 -18.6014 -18.6014 -14.3854 -14.3854 -14.3854 -14.3854 -14.2071 -14.2071 -14.2071 -14.2071 -14.1613 -14.1613 -14.1613 -14.1613 -11.4750 -11.4750 -11.4750 -11.4750 -3.9572 -3.9572 -3.9572 -3.9572 -1.8071 -1.8071 -1.8071 -1.8071 -1.6220 -1.6220 -1.6220 -1.6220 -1.0604 -1.0604 -1.0604 -1.0604 0.8998 0.8998 0.8998 0.8998 0.9158 0.9158 0.9158 0.9158 1.7554 1.7554 1.7554 1.7554 1.8451 1.8451 1.8451 1.8451 2.3625 2.3625 2.3625 2.3625 2.8823 2.8823 2.8823 2.8823 2.9735 2.9735 2.9735 2.9735 3.1664 3.1664 3.1664 3.1664 3.4958 3.4958 3.4958 3.4958 3.7107 3.7107 3.7107 3.7107 4.4058 4.4058 4.4058 4.4058 7.2847 7.2847 7.2847 7.2847 7.6637 7.6637 7.6637 7.6637 7.9589 7.9589 7.9589 7.9589 9.0632 9.0632 9.0632 9.0632 9.6642 9.6642 9.6642 9.6642 13.9874 13.9876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2545 ( 6108 PWs) bands (ev): -58.6400 -58.6400 -58.6400 -58.6400 -33.2419 -33.2419 -33.2419 -33.2419 -32.3107 -32.3107 -32.3107 -32.3107 -31.9640 -31.9640 -31.9640 -31.9640 -18.5781 -18.5781 -18.5770 -18.5770 -14.3764 -14.3764 -14.3760 -14.3760 -14.2633 -14.2633 -14.2589 -14.2589 -14.1580 -14.1580 -14.1576 -14.1576 -11.4093 -11.4093 -11.4093 -11.4093 -3.9402 -3.9402 -3.8881 -3.8881 -1.8178 -1.8178 -1.7878 -1.7878 -1.7091 -1.7091 -1.7074 -1.7074 -1.1178 -1.1178 -1.1160 -1.1160 0.8816 0.8816 0.8825 0.8825 0.9776 0.9776 1.0075 1.0075 1.6157 1.6157 1.7239 1.7239 1.7866 1.7866 1.7877 1.7877 2.1665 2.1665 2.3248 2.3248 2.3274 2.3274 2.3289 2.3289 2.8279 2.8279 2.9807 2.9807 3.3686 3.3686 3.3688 3.3688 3.5407 3.5407 3.6079 3.6079 3.8736 3.8736 3.8739 3.8739 4.3420 4.3420 4.3645 4.3645 7.3152 7.3152 7.3154 7.3154 7.8484 7.8484 7.8533 7.8533 8.0645 8.0645 8.0842 8.0842 9.5879 9.5879 9.5882 9.5882 9.7055 9.7055 9.7056 9.7056 14.1225 14.1370 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5089 ( 6132 PWs) bands (ev): -58.6398 -58.6398 -58.6398 -58.6398 -33.2464 -33.2464 -33.2464 -33.2464 -32.3120 -32.3120 -32.3120 -32.3120 -31.9636 -31.9636 -31.9636 -31.9636 -18.5289 -18.5289 -18.5278 -18.5278 -14.3755 -14.3755 -14.3715 -14.3715 -14.3553 -14.3553 -14.3545 -14.3545 -14.1503 -14.1503 -14.1499 -14.1499 -11.2729 -11.2729 -11.2729 -11.2729 -3.8529 -3.8529 -3.7996 -3.7996 -1.8762 -1.8762 -1.8741 -1.8741 -1.8026 -1.8026 -1.7741 -1.7741 -1.2325 -1.2325 -1.2309 -1.2309 0.8398 0.8398 0.8406 0.8406 1.0218 1.0218 1.1033 1.1033 1.4701 1.4701 1.4711 1.4711 1.4861 1.4861 1.4984 1.4984 1.7139 1.7139 1.7140 1.7140 2.2343 2.2343 2.2881 2.2881 2.7897 2.7897 2.9064 2.9064 3.4821 3.4821 3.5550 3.5550 3.6451 3.6451 3.6453 3.6453 4.1541 4.1541 4.1546 4.1546 4.2371 4.2371 4.2534 4.2534 7.3762 7.3762 7.3764 7.3764 8.2222 8.2222 8.2254 8.2254 8.3258 8.3258 8.3463 8.3463 9.6714 9.6714 9.6716 9.6716 10.5880 10.5880 10.5883 10.5883 14.2158 14.2166 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 0.9951 0.9951 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.7634 ( 6088 PWs) bands (ev): -58.6398 -58.6398 -58.6398 -58.6398 -33.2487 -33.2487 -33.2487 -33.2487 -32.3126 -32.3126 -32.3126 -32.3126 -31.9635 -31.9635 -31.9635 -31.9635 -18.5030 -18.5030 -18.5030 -18.5030 -14.4267 -14.4267 -14.4267 -14.4267 -14.3476 -14.3476 -14.3476 -14.3476 -14.1462 -14.1462 -14.1462 -14.1462 -11.2020 -11.2020 -11.2020 -11.2020 -3.7812 -3.7812 -3.7812 -3.7812 -1.9533 -1.9533 -1.9533 -1.9533 -1.7815 -1.7815 -1.7815 -1.7815 -1.2893 -1.2893 -1.2893 -1.2893 0.8405 0.8405 0.8405 0.8405 0.9884 0.9884 0.9884 0.9884 1.0992 1.0992 1.0992 1.0992 1.4979 1.4979 1.4979 1.4979 1.6716 1.6716 1.6716 1.6716 2.3017 2.3017 2.3017 2.3017 2.9262 2.9262 2.9262 2.9262 3.3668 3.3668 3.3668 3.3668 3.7719 3.7719 3.7719 3.7719 4.1859 4.1859 4.1859 4.1859 4.2795 4.2795 4.2795 4.2795 7.4078 7.4078 7.4078 7.4078 8.4152 8.4152 8.4152 8.4152 8.4764 8.4764 8.4764 8.4764 9.6786 9.6786 9.6786 9.6786 11.0058 11.0058 11.0058 11.0058 14.3030 14.3030 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 0.9521 0.9521 0.9521 0.9521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.4485 ev ! total energy = -657.21277823 Ry Harris-Foulkes estimate = -657.21277824 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -318.82072684 Ry hartree contribution = 204.83324814 Ry xc contribution = -126.13981769 Ry ewald contribution = -417.08422097 Ry smearing contrib. (-TS) = -0.00126088 Ry convergence has been achieved in 15 iterations Writing output data file VSO5.save init_run : 3.12s CPU 3.40s WALL ( 1 calls) electrons : 142.28s CPU 148.05s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.37s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 120.37s CPU 121.95s WALL ( 15 calls) sum_band : 18.06s CPU 20.00s WALL ( 15 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.20s CPU 0.20s WALL ( 16 calls) newd : 3.54s CPU 5.77s WALL ( 16 calls) mix_rho : 0.13s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.33s WALL ( 744 calls) cegterg : 116.56s CPU 118.00s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.22s CPU 2.22s WALL ( 360 calls) addusdens : 2.74s CPU 4.53s WALL ( 15 calls) Called by *egterg: h_psi : 60.42s CPU 61.34s WALL ( 1554 calls) s_psi : 6.48s CPU 6.41s WALL ( 1554 calls) g_psi : 0.10s CPU 0.16s WALL ( 1170 calls) cdiaghg : 36.22s CPU 36.64s WALL ( 1530 calls) cegterg:over : 5.51s CPU 5.57s WALL ( 1170 calls) cegterg:upda : 4.21s CPU 4.30s WALL ( 1170 calls) cegterg:last : 1.70s CPU 1.68s WALL ( 365 calls) cdiaghg:chol : 2.17s CPU 2.26s WALL ( 1530 calls) cdiaghg:inve : 1.70s CPU 1.68s WALL ( 1530 calls) cdiaghg:para : 2.81s CPU 3.08s WALL ( 3060 calls) Called by h_psi: h_psi:vloc : 45.81s CPU 46.73s WALL ( 1554 calls) h_psi:vnl : 14.28s CPU 14.32s WALL ( 1554 calls) add_vuspsi : 7.20s CPU 7.30s WALL ( 1554 calls) General routines calbec : 9.63s CPU 9.58s WALL ( 1914 calls) fft : 0.64s CPU 0.63s WALL ( 480 calls) ffts : 0.01s CPU 0.02s WALL ( 124 calls) fftw : 48.02s CPU 48.67s WALL ( 552560 calls) interpolate : 0.14s CPU 0.14s WALL ( 124 calls) Parallel routines fft_scatter : 19.60s CPU 19.47s WALL ( 553164 calls) PWSCF : 2m30.36s CPU 2m38.43s WALL This run was terminated on: 21: 1:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=