Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:37 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 183 54 15 8339 1340 207 Max 184 55 17 8344 1359 210 Sum 6621 1977 569 300335 48605 7483 bravais-lattice index = 14 lattice parameter (alat) = 11.3678 a.u. unit-cell volume = 1083.6593 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 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)= 11.367836 celldm(2)= 1.000000 celldm(3)= 0.737665 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 0.737665 ) 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 1.355628 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 O 6.00 15.99940 O( 1.00) V 13.00 50.94150 V( 1.00) P 5.00 30.97380 P( 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2711256), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5422513), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2711256), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.5422513), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2711256), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.5422513), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2711256), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.5422513), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2711256), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.5422513), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2711256), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.5422513), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 300335 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 48605 G-vectors FFT dimensions: ( 54, 54, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 352, 116) NL pseudopotentials 0.74 Mb ( 176, 276) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.06 Mb ( 8344) G-vector shells 0.03 Mb ( 3705) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.49 Mb ( 352, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.98 Mb ( 276, 2, 116) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 95.99785, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 65.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 14.9 secs total energy = -640.68931875 Ry Harris-Foulkes estimate = -645.27676238 Ry estimated scf accuracy < 5.89613948 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-03, avg # of iterations = 3.0 total cpu time spent up to now is 25.5 secs total energy = -634.09230560 Ry Harris-Foulkes estimate = -654.60483246 Ry estimated scf accuracy < 89.11643138 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-03, avg # of iterations = 3.1 total cpu time spent up to now is 34.1 secs total energy = -643.77955945 Ry Harris-Foulkes estimate = -644.67354231 Ry estimated scf accuracy < 3.00918315 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-03, avg # of iterations = 1.8 total cpu time spent up to now is 40.7 secs total energy = -643.88918451 Ry Harris-Foulkes estimate = -644.00433209 Ry estimated scf accuracy < 0.54657215 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 3.8 total cpu time spent up to now is 51.2 secs total energy = -644.08331035 Ry Harris-Foulkes estimate = -644.12705072 Ry estimated scf accuracy < 0.23536658 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 1.0 total cpu time spent up to now is 57.4 secs total energy = -644.05095161 Ry Harris-Foulkes estimate = -644.08968181 Ry estimated scf accuracy < 0.10253835 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.0 total cpu time spent up to now is 66.9 secs total energy = -644.07207361 Ry Harris-Foulkes estimate = -644.09939250 Ry estimated scf accuracy < 0.09231458 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-05, avg # of iterations = 1.0 total cpu time spent up to now is 73.1 secs total energy = -644.06599973 Ry Harris-Foulkes estimate = -644.07667734 Ry estimated scf accuracy < 0.02909295 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-05, avg # of iterations = 3.0 total cpu time spent up to now is 82.5 secs total energy = -644.07629472 Ry Harris-Foulkes estimate = -644.07636005 Ry estimated scf accuracy < 0.00019179 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 4.9 total cpu time spent up to now is 92.7 secs total energy = -644.07633148 Ry Harris-Foulkes estimate = -644.07636180 Ry estimated scf accuracy < 0.00005866 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-08, avg # of iterations = 3.7 total cpu time spent up to now is 101.7 secs total energy = -644.07634901 Ry Harris-Foulkes estimate = -644.07635064 Ry estimated scf accuracy < 0.00000827 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-09, avg # of iterations = 3.6 total cpu time spent up to now is 109.8 secs total energy = -644.07635047 Ry Harris-Foulkes estimate = -644.07635076 Ry estimated scf accuracy < 0.00000095 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-10, avg # of iterations = 4.1 total cpu time spent up to now is 120.1 secs total energy = -644.07635116 Ry Harris-Foulkes estimate = -644.07635117 Ry estimated scf accuracy < 0.00000017 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.4 total cpu time spent up to now is 127.1 secs total energy = -644.07635113 Ry Harris-Foulkes estimate = -644.07635117 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-11, avg # of iterations = 3.1 total cpu time spent up to now is 136.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6115 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2552 -34.2552 -34.2547 -34.2547 -33.4726 -33.4726 -33.4721 -33.4721 -33.3687 -33.3687 -33.3679 -33.3679 -16.0044 -16.0044 -15.6546 -15.6546 -13.3837 -13.3837 -13.1928 -13.1928 -13.1909 -13.1909 -13.0952 -13.0952 -13.0403 -13.0403 -13.0269 -13.0269 -11.5994 -11.5994 -11.5869 -11.5869 -3.9919 -3.9919 -3.6328 -3.6328 -1.8358 -1.8358 -1.6565 -1.6565 -0.5095 -0.5095 -0.4877 -0.4877 -0.0294 -0.0294 -0.0234 -0.0234 0.4848 0.4848 1.2459 1.2459 1.3854 1.3854 1.3857 1.3857 1.8717 1.8717 1.8846 1.8846 1.8894 1.8894 1.8977 1.8977 2.0629 2.0629 2.1549 2.1549 2.2181 2.2181 2.3801 2.3801 2.5097 2.5097 2.8026 2.8026 2.8285 2.8285 3.0627 3.0627 3.1860 3.1860 4.0511 4.0511 4.0556 4.0556 4.3317 4.3317 4.3496 4.3496 4.5631 4.5631 6.7347 6.7347 6.9919 6.9919 8.2493 8.2493 8.2789 8.2789 8.2865 8.2865 8.3152 8.3152 8.7856 8.7856 8.9472 8.9472 9.1456 9.1456 9.3257 9.3257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2711 ( 6091 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2555 -34.2555 -34.2551 -34.2551 -33.4733 -33.4733 -33.4728 -33.4728 -33.3686 -33.3686 -33.3679 -33.3679 -15.9737 -15.9737 -15.6325 -15.6325 -13.4305 -13.4305 -13.1859 -13.1859 -13.1841 -13.1841 -13.1299 -13.1299 -13.0417 -13.0417 -13.0283 -13.0283 -11.5651 -11.5651 -11.5421 -11.5421 -3.9666 -3.9666 -3.6405 -3.6405 -1.8305 -1.8305 -1.6436 -1.6436 -0.6382 -0.6382 -0.6166 -0.6166 -0.0687 -0.0687 -0.0625 -0.0625 0.5332 0.5332 1.1632 1.1632 1.2073 1.2073 1.2081 1.2081 1.4605 1.4605 1.5502 1.5502 1.5673 1.5673 2.0537 2.0537 2.0935 2.0935 2.3137 2.3137 2.3265 2.3265 2.3429 2.3429 2.7843 2.7843 3.0171 3.0171 3.0716 3.0716 3.0981 3.0981 3.1839 3.1839 4.0882 4.0882 4.0929 4.0929 4.3766 4.3766 4.3932 4.3932 4.5489 4.5489 6.7090 6.7090 7.0153 7.0153 8.2573 8.2573 8.2877 8.2877 8.3174 8.3174 8.3458 8.3458 8.7920 8.7920 9.1411 9.1411 9.4375 9.4375 9.7947 9.7947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5423 ( 6066 PWs) bands (ev): -59.8154 -59.8154 -59.8153 -59.8153 -34.2561 -34.2561 -34.2559 -34.2559 -33.4742 -33.4742 -33.4740 -33.4740 -33.3683 -33.3683 -33.3680 -33.3680 -15.9216 -15.9216 -15.5956 -15.5956 -13.5089 -13.5089 -13.1886 -13.1886 -13.1740 -13.1740 -13.1711 -13.1711 -13.0446 -13.0446 -13.0311 -13.0311 -11.4955 -11.4955 -11.4805 -11.4805 -3.9251 -3.9251 -3.6517 -3.6517 -1.8188 -1.8188 -1.6244 -1.6244 -0.8141 -0.8141 -0.7923 -0.7923 -0.1689 -0.1689 -0.1630 -0.1630 0.6193 0.6193 0.7176 0.7176 0.9381 0.9381 1.0682 1.0682 1.0695 1.0695 1.3627 1.3627 1.3791 1.3791 2.0519 2.0519 2.1930 2.1930 2.3899 2.3899 2.6106 2.6106 2.6209 2.6209 2.6281 2.6281 2.9199 2.9199 3.1952 3.1952 3.3700 3.3700 3.3965 3.3965 4.2433 4.2433 4.2489 4.2489 4.4137 4.4137 4.4290 4.4290 4.5067 4.5067 6.6738 6.6738 7.0472 7.0472 8.2868 8.2868 8.3185 8.3185 8.3483 8.3483 8.3771 8.3771 8.8018 8.8018 9.1334 9.1334 10.1472 10.1472 10.6791 10.6791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6115 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2551 -34.2551 -34.2547 -34.2547 -33.4726 -33.4726 -33.4722 -33.4722 -33.3686 -33.3686 -33.3680 -33.3680 -15.9341 -15.9341 -15.6790 -15.6790 -13.4317 -13.4317 -13.1758 -13.1758 -13.1630 -13.1630 -13.1304 -13.1304 -13.0993 -13.0993 -13.0422 -13.0422 -11.5911 -11.5911 -11.5819 -11.5819 -3.7663 -3.7663 -3.5064 -3.5064 -1.7376 -1.7376 -1.5593 -1.5593 -0.7693 -0.7693 -0.4486 -0.4486 -0.3942 -0.3942 -0.1174 -0.1174 0.5895 0.5895 1.1252 1.1252 1.1498 1.1498 1.3311 1.3311 1.5171 1.5171 1.8193 1.8193 1.8843 1.8843 1.9790 1.9790 2.2641 2.2641 2.2910 2.2910 2.3954 2.3954 2.6556 2.6556 2.6657 2.6657 2.8458 2.8458 2.8756 2.8756 3.1961 3.1961 3.2163 3.2163 3.8805 3.8805 3.9527 3.9527 4.1478 4.1478 4.3263 4.3263 4.5358 4.5358 6.7907 6.7907 7.0237 7.0237 8.1028 8.1028 8.1112 8.1112 8.2698 8.2698 8.2926 8.2926 8.9444 8.9444 9.0270 9.0270 9.2702 9.2702 9.2933 9.2933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2711 ( 6093 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2555 -34.2555 -34.2552 -34.2552 -33.4732 -33.4732 -33.4729 -33.4729 -33.3685 -33.3685 -33.3680 -33.3680 -15.9050 -15.9050 -15.6565 -15.6565 -13.4535 -13.4535 -13.1731 -13.1731 -13.1623 -13.1623 -13.1421 -13.1421 -13.1267 -13.1267 -13.0498 -13.0498 -11.5574 -11.5574 -11.5419 -11.5419 -3.7433 -3.7433 -3.5097 -3.5097 -1.7451 -1.7451 -1.5580 -1.5580 -0.8525 -0.8525 -0.5757 -0.5757 -0.4093 -0.4093 -0.1910 -0.1910 0.6355 0.6355 1.0560 1.0560 1.0842 1.0842 1.1882 1.1882 1.3140 1.3140 1.4891 1.4891 1.6226 1.6226 2.0210 2.0210 2.1011 2.1011 2.3794 2.3794 2.4352 2.4352 2.7589 2.7589 2.8531 2.8531 2.9556 2.9556 3.0939 3.0939 3.1526 3.1526 3.2646 3.2646 3.9298 3.9298 4.0390 4.0390 4.2178 4.2178 4.3671 4.3671 4.5403 4.5403 6.7676 6.7676 7.0352 7.0352 8.1227 8.1227 8.1526 8.1526 8.2781 8.2781 8.3212 8.3212 8.9570 8.9570 9.2634 9.2634 9.5378 9.5378 9.7848 9.7848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5423 ( 6094 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2561 -34.2561 -34.2560 -34.2560 -33.4742 -33.4742 -33.4741 -33.4741 -33.3683 -33.3683 -33.3681 -33.3681 -15.8560 -15.8560 -15.6187 -15.6187 -13.5000 -13.5000 -13.1847 -13.1847 -13.1721 -13.1721 -13.1576 -13.1576 -13.1471 -13.1471 -13.0549 -13.0549 -11.4937 -11.4937 -11.4834 -11.4834 -3.7056 -3.7056 -3.5139 -3.5139 -1.7554 -1.7554 -1.5620 -1.5620 -0.9736 -0.9736 -0.7407 -0.7407 -0.4668 -0.4668 -0.3175 -0.3175 0.6958 0.6958 0.8244 0.8244 0.9329 0.9329 0.9753 0.9753 1.0320 1.0320 1.0975 1.0975 1.4971 1.4971 2.0478 2.0478 2.1205 2.1205 2.4009 2.4009 2.6077 2.6077 2.7215 2.7215 2.8575 2.8575 3.0781 3.0781 3.2118 3.2118 3.2782 3.2782 3.4006 3.4006 4.0494 4.0494 4.2013 4.2013 4.3421 4.3421 4.4347 4.4347 4.5561 4.5561 6.7325 6.7325 7.0482 7.0482 8.1677 8.1677 8.2009 8.2009 8.2950 8.2950 8.3582 8.3582 8.9779 8.9779 9.2741 9.2741 10.2691 10.2691 10.6434 10.6434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -59.8154 -59.8154 -59.8154 -59.8154 -34.2549 -34.2549 -34.2549 -34.2549 -33.4724 -33.4724 -33.4724 -33.4724 -33.3683 -33.3683 -33.3683 -33.3683 -15.7837 -15.7837 -15.7837 -15.7837 -13.3694 -13.3694 -13.3694 -13.3694 -13.1373 -13.1373 -13.1373 -13.1373 -13.0695 -13.0695 -13.0695 -13.0695 -11.5805 -11.5805 -11.5805 -11.5805 -3.4450 -3.4450 -3.4450 -3.4450 -1.3719 -1.3719 -1.3719 -1.3719 -1.0981 -1.0981 -1.0981 -1.0981 -0.3046 -0.3046 -0.3046 -0.3046 0.8377 0.8377 0.8377 0.8377 1.0905 1.0905 1.0905 1.0905 1.6199 1.6199 1.6199 1.6199 1.9058 1.9058 1.9058 1.9058 2.4167 2.4167 2.4167 2.4167 2.7255 2.7255 2.7255 2.7255 2.8475 2.8475 2.8475 2.8475 3.1447 3.1447 3.1447 3.1447 3.4448 3.4448 3.4448 3.4448 3.9350 3.9350 3.9350 3.9350 4.3811 4.3811 4.3811 4.3811 6.9456 6.9456 6.9456 6.9456 7.9632 7.9632 7.9632 7.9632 8.2793 8.2793 8.2793 8.2793 9.1597 9.1597 9.1597 9.1597 9.2460 9.2460 9.2460 9.2460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2711 ( 6082 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2554 -34.2554 -34.2554 -34.2554 -33.4731 -33.4731 -33.4731 -33.4731 -33.3683 -33.3683 -33.3683 -33.3683 -15.7585 -15.7585 -15.7585 -15.7585 -13.3719 -13.3719 -13.3717 -13.3717 -13.1467 -13.1467 -13.1465 -13.1465 -13.0881 -13.0881 -13.0876 -13.0876 -11.5462 -11.5462 -11.5462 -11.5462 -3.4335 -3.4335 -3.4334 -3.4334 -1.4170 -1.4170 -1.4168 -1.4168 -1.0986 -1.0986 -1.0983 -1.0983 -0.4145 -0.4145 -0.4143 -0.4143 0.8259 0.8259 0.8270 0.8270 1.0633 1.0633 1.0640 1.0640 1.4101 1.4101 1.4113 1.4113 1.7929 1.7929 1.7930 1.7930 2.2460 2.2460 2.2486 2.2486 2.7052 2.7052 2.7074 2.7074 3.0392 3.0392 3.0439 3.0439 3.2359 3.2359 3.2389 3.2389 3.4965 3.4965 3.4998 3.4998 4.0409 4.0409 4.0411 4.0411 4.4120 4.4120 4.4139 4.4139 6.9292 6.9292 6.9294 6.9294 8.0035 8.0035 8.0053 8.0053 8.2967 8.2967 8.2989 8.2989 9.2242 9.2242 9.2245 9.2245 9.7095 9.7095 9.7097 9.7097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5423 ( 6086 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2560 -34.2560 -34.2560 -34.2560 -33.4742 -33.4742 -33.4742 -33.4742 -33.3682 -33.3682 -33.3682 -33.3682 -15.7162 -15.7162 -15.7162 -15.7162 -13.3841 -13.3841 -13.3840 -13.3840 -13.1739 -13.1739 -13.1738 -13.1738 -13.0988 -13.0988 -13.0986 -13.0986 -11.4892 -11.4892 -11.4891 -11.4891 -3.4142 -3.4142 -3.4141 -3.4141 -1.4902 -1.4902 -1.4901 -1.4901 -1.1018 -1.1018 -1.1016 -1.1016 -0.5724 -0.5724 -0.5722 -0.5722 0.7870 0.7870 0.7873 0.7873 0.8864 0.8864 0.8869 0.8869 1.1311 1.1311 1.1313 1.1313 1.8167 1.8167 1.8183 1.8183 2.0577 2.0577 2.0581 2.0581 2.7128 2.7128 2.7139 2.7139 3.1341 3.1341 3.1345 3.1345 3.3744 3.3744 3.3779 3.3779 3.5800 3.5800 3.5855 3.5855 4.2098 4.2098 4.2104 4.2104 4.5108 4.5108 4.5116 4.5116 6.9018 6.9018 6.9019 6.9019 8.0575 8.0575 8.0585 8.0585 8.3297 8.3297 8.3309 8.3309 9.2561 9.2561 9.2563 9.2563 10.5067 10.5067 10.5069 10.5069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6092 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2551 -34.2551 -34.2548 -34.2548 -33.4725 -33.4725 -33.4723 -33.4723 -33.3685 -33.3685 -33.3681 -33.3681 -15.8721 -15.8721 -15.6851 -15.6851 -13.4940 -13.4940 -13.2968 -13.2968 -13.1482 -13.1482 -13.0968 -13.0968 -13.0940 -13.0940 -13.0316 -13.0316 -11.5838 -11.5838 -11.5771 -11.5771 -3.5291 -3.5291 -3.3369 -3.3369 -1.6756 -1.6756 -1.4972 -1.4972 -0.8805 -0.8805 -0.5656 -0.5656 -0.5423 -0.5423 -0.3725 -0.3725 0.6478 0.6478 0.9914 0.9914 1.0239 1.0239 1.2395 1.2395 1.5550 1.5550 1.8508 1.8508 1.8844 1.8844 1.9522 1.9522 2.2436 2.2436 2.3912 2.3912 2.6003 2.6003 2.6075 2.6075 2.7230 2.7230 2.8124 2.8124 3.1919 3.1919 3.2368 3.2368 3.2653 3.2653 3.5868 3.5868 4.0426 4.0426 4.0785 4.0785 4.2864 4.2864 4.5174 4.5174 6.7940 6.7940 7.0014 7.0014 8.0802 8.0802 8.0883 8.0883 8.1364 8.1364 8.1512 8.1512 9.0812 9.0812 9.1274 9.1274 9.2818 9.2818 9.4243 9.4243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2711 ( 6089 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2555 -34.2555 -34.2552 -34.2552 -33.4732 -33.4732 -33.4730 -33.4730 -33.3684 -33.3684 -33.3681 -33.3681 -15.8446 -15.8446 -15.6625 -15.6625 -13.4999 -13.4999 -13.2910 -13.2910 -13.1446 -13.1446 -13.1219 -13.1219 -13.1142 -13.1142 -13.0493 -13.0493 -11.5516 -11.5516 -11.5411 -11.5411 -3.5078 -3.5078 -3.3361 -3.3361 -1.6971 -1.6971 -1.5046 -1.5046 -0.9815 -0.9815 -0.6289 -0.6289 -0.5493 -0.5493 -0.4346 -0.4346 0.6714 0.6714 0.8781 0.8781 1.0444 1.0444 1.1309 1.1309 1.2890 1.2890 1.5273 1.5273 1.6846 1.6846 1.9205 1.9205 2.2330 2.2330 2.4310 2.4310 2.5270 2.5270 2.7934 2.7934 2.8576 2.8576 2.9359 2.9359 3.1691 3.1691 3.2549 3.2549 3.3238 3.3238 3.7666 3.7666 4.0921 4.0921 4.1285 4.1285 4.3248 4.3248 4.5345 4.5345 6.7836 6.7836 7.0088 7.0088 8.0621 8.0621 8.0834 8.0834 8.1996 8.1996 8.2420 8.2420 9.1411 9.1411 9.4065 9.4065 9.6088 9.6088 9.7802 9.7802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5423 ( 6084 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2561 -34.2561 -34.2560 -34.2560 -33.4742 -33.4742 -33.4741 -33.4741 -33.3683 -33.3683 -33.3681 -33.3681 -15.7984 -15.7984 -15.6246 -15.6246 -13.5187 -13.5187 -13.2818 -13.2818 -13.1654 -13.1654 -13.1554 -13.1554 -13.1372 -13.1372 -13.0622 -13.0622 -11.4932 -11.4932 -11.4861 -11.4861 -3.4714 -3.4714 -3.3352 -3.3352 -1.7308 -1.7308 -1.5236 -1.5236 -1.1325 -1.1325 -0.7038 -0.7038 -0.5959 -0.5959 -0.5290 -0.5290 0.6984 0.6984 0.7578 0.7578 0.9300 0.9300 0.9480 0.9480 1.0264 1.0264 1.0347 1.0347 1.5935 1.5935 1.7567 1.7567 2.3081 2.3081 2.3968 2.3968 2.7360 2.7360 2.7459 2.7459 2.8969 2.8969 3.1829 3.1829 3.2194 3.2194 3.2901 3.2901 3.3929 3.3929 3.9924 3.9924 4.1001 4.1001 4.3018 4.3018 4.4175 4.4175 4.5593 4.5593 6.7688 6.7688 7.0148 7.0148 8.0876 8.0876 8.1181 8.1181 8.2721 8.2721 8.3121 8.3121 9.1569 9.1569 9.4148 9.4148 10.3554 10.3554 10.6223 10.6223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6080 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2550 -34.2550 -34.2549 -34.2549 -33.4724 -33.4724 -33.4724 -33.4724 -33.3684 -33.3684 -33.3684 -33.3684 -15.7503 -15.7503 -15.7498 -15.7498 -13.4807 -13.4807 -13.4724 -13.4724 -13.1288 -13.1288 -13.0982 -13.0982 -13.0612 -13.0612 -13.0385 -13.0385 -11.5754 -11.5754 -11.5745 -11.5745 -3.2094 -3.2094 -3.1900 -3.1900 -1.4158 -1.4158 -1.3674 -1.3674 -1.1472 -1.1472 -1.1230 -1.1230 -0.5515 -0.5515 -0.5068 -0.5068 0.7868 0.7868 0.8092 0.8092 1.0009 1.0009 1.0057 1.0057 1.6946 1.6946 1.8081 1.8081 1.8845 1.8845 1.9438 1.9438 2.3779 2.3779 2.4509 2.4509 2.5674 2.5674 2.6667 2.6667 2.9182 2.9182 2.9657 2.9657 3.0140 3.0140 3.2811 3.2811 3.3834 3.3834 3.5139 3.5139 3.9979 3.9979 4.0495 4.0495 4.2962 4.2962 4.4080 4.4080 6.8849 6.8849 6.8895 6.8895 7.9274 7.9274 8.0007 8.0007 8.1065 8.1065 8.1504 8.1504 9.1806 9.1806 9.1982 9.1982 9.4178 9.4178 9.4479 9.4479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2711 ( 6064 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2554 -34.2554 -34.2554 -34.2554 -33.4731 -33.4731 -33.4731 -33.4731 -33.3683 -33.3683 -33.3683 -33.3683 -15.7267 -15.7267 -15.7249 -15.7249 -13.4727 -13.4727 -13.4661 -13.4661 -13.1298 -13.1298 -13.1084 -13.1084 -13.0867 -13.0867 -13.0703 -13.0703 -11.5436 -11.5436 -11.5431 -11.5431 -3.2053 -3.2053 -3.1671 -3.1671 -1.4786 -1.4786 -1.4244 -1.4244 -1.1576 -1.1576 -1.1286 -1.1286 -0.6237 -0.6237 -0.5532 -0.5532 0.7343 0.7343 0.8073 0.8073 0.9446 0.9446 1.0107 1.0107 1.4164 1.4164 1.5122 1.5122 1.8494 1.8494 1.8854 1.8854 2.1815 2.1815 2.3088 2.3088 2.6166 2.6166 2.7827 2.7827 2.9585 2.9585 3.0768 3.0768 3.1814 3.1814 3.3153 3.3153 3.4209 3.4209 3.6737 3.6737 4.0352 4.0352 4.0849 4.0849 4.3480 4.3480 4.4442 4.4442 6.8673 6.8673 6.9046 6.9046 7.9481 7.9481 7.9929 7.9929 8.1626 8.1626 8.2310 8.2310 9.4041 9.4041 9.4215 9.4215 9.7228 9.7228 9.7486 9.7486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5423 ( 6092 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2560 -34.2560 -34.2560 -34.2560 -33.4742 -33.4742 -33.4742 -33.4742 -33.3682 -33.3682 -33.3682 -33.3682 -15.6858 -15.6858 -15.6846 -15.6846 -13.4626 -13.4626 -13.4588 -13.4588 -13.1599 -13.1599 -13.1467 -13.1467 -13.1061 -13.1061 -13.0908 -13.0908 -11.4909 -11.4909 -11.4908 -11.4908 -3.1819 -3.1819 -3.1454 -3.1454 -1.5753 -1.5753 -1.5203 -1.5203 -1.1780 -1.1780 -1.1428 -1.1428 -0.7318 -0.7318 -0.6192 -0.6192 0.6968 0.6968 0.7305 0.7305 0.8737 0.8737 0.9339 0.9339 1.0871 1.0871 1.1808 1.1808 1.5964 1.5964 1.6711 1.6711 2.1826 2.1826 2.3230 2.3230 2.6640 2.6640 2.7718 2.7718 3.1032 3.1032 3.1847 3.1847 3.3926 3.3926 3.4172 3.4172 3.5238 3.5238 3.7038 3.7038 4.0909 4.0909 4.1897 4.1897 4.4802 4.4802 4.5145 4.5145 6.8540 6.8540 6.9159 6.9159 8.0036 8.0036 8.0171 8.0171 8.2461 8.2461 8.3010 8.3010 9.4155 9.4155 9.4525 9.4525 10.5245 10.5245 10.5366 10.5366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6044 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2550 -34.2550 -34.2550 -34.2550 -33.4724 -33.4724 -33.4724 -33.4724 -33.3684 -33.3684 -33.3684 -33.3684 -15.7145 -15.7145 -15.7145 -15.7145 -13.5686 -13.5686 -13.5686 -13.5686 -13.1058 -13.1058 -13.1058 -13.1058 -13.0302 -13.0302 -13.0302 -13.0302 -11.5699 -11.5699 -11.5699 -11.5699 -2.8830 -2.8830 -2.8830 -2.8830 -1.4558 -1.4558 -1.4558 -1.4558 -1.2081 -1.2081 -1.2081 -1.2081 -0.7526 -0.7526 -0.7526 -0.7526 0.7842 0.7842 0.7842 0.7842 0.8991 0.8991 0.8991 0.8991 1.9204 1.9204 1.9204 1.9204 1.9905 1.9905 1.9905 1.9905 2.2492 2.2492 2.2492 2.2492 2.5441 2.5441 2.5441 2.5441 3.0793 3.0793 3.0793 3.0793 3.2279 3.2279 3.2279 3.2279 3.3234 3.3234 3.3234 3.3234 4.2140 4.2140 4.2140 4.2140 4.2573 4.2573 4.2573 4.2573 6.8254 6.8254 6.8254 6.8254 7.9087 7.9087 7.9087 7.9087 8.0552 8.0552 8.0552 8.0552 9.2114 9.2114 9.2114 9.2114 9.6054 9.6054 9.6054 9.6054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2711 ( 6068 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2554 -34.2554 -34.2554 -34.2554 -33.4731 -33.4731 -33.4731 -33.4731 -33.3683 -33.3683 -33.3683 -33.3683 -15.6927 -15.6927 -15.6902 -15.6902 -13.5546 -13.5546 -13.5544 -13.5544 -13.1054 -13.1054 -13.1052 -13.1052 -13.0722 -13.0722 -13.0657 -13.0657 -11.5409 -11.5409 -11.5409 -11.5409 -2.8925 -2.8925 -2.8356 -2.8356 -1.5353 -1.5353 -1.5338 -1.5338 -1.2255 -1.2255 -1.2241 -1.2241 -0.7866 -0.7866 -0.7727 -0.7727 0.7579 0.7579 0.7585 0.7585 0.8618 0.8618 0.9355 0.9355 1.4643 1.4643 1.6605 1.6605 1.8876 1.8876 1.8882 1.8882 2.2027 2.2027 2.3315 2.3315 2.5396 2.5396 2.5403 2.5403 3.0559 3.0559 3.1826 3.1826 3.3368 3.3368 3.4051 3.4051 3.4058 3.4058 3.4262 3.4262 4.1917 4.1917 4.1941 4.1941 4.3322 4.3322 4.3324 4.3324 6.8395 6.8395 6.8399 6.8399 7.8704 7.8704 7.9325 7.9325 8.1260 8.1260 8.1570 8.1570 9.5772 9.5772 9.5778 9.5778 9.7736 9.7736 9.7740 9.7740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5423 ( 6116 PWs) bands (ev): -59.8154 -59.8154 -59.8154 -59.8154 -34.2561 -34.2561 -34.2561 -34.2561 -33.4742 -33.4742 -33.4742 -33.4742 -33.3683 -33.3683 -33.3682 -33.3682 -15.6536 -15.6536 -15.6519 -15.6519 -13.5319 -13.5319 -13.5317 -13.5317 -13.1357 -13.1357 -13.1316 -13.1316 -13.1041 -13.1041 -13.1039 -13.1039 -11.4926 -11.4926 -11.4926 -11.4926 -2.8503 -2.8503 -2.8149 -2.8149 -1.6546 -1.6546 -1.6539 -1.6539 -1.2593 -1.2593 -1.2587 -1.2587 -0.8252 -0.8252 -0.8172 -0.8172 0.7125 0.7125 0.7128 0.7128 0.8698 0.8698 0.9569 0.9569 1.1673 1.1673 1.3173 1.3173 1.4272 1.4272 1.4273 1.4273 2.4085 2.4085 2.4750 2.4750 2.5034 2.5034 2.5035 2.5035 3.2645 3.2645 3.2690 3.2690 3.5221 3.5221 3.5318 3.5318 3.5326 3.5326 3.6416 3.6416 4.0406 4.0406 4.0553 4.0553 4.4929 4.4929 4.4931 4.4931 6.8695 6.8695 6.8698 6.8698 7.9273 7.9273 7.9575 7.9575 8.2245 8.2245 8.2345 8.2345 9.6074 9.6074 9.6078 9.6078 10.5624 10.5624 10.5626 10.5626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2970 ev ! total energy = -644.07635116 Ry Harris-Foulkes estimate = -644.07635116 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -329.42764010 Ry hartree contribution = 208.61498995 Ry xc contribution = -124.57681119 Ry ewald contribution = -398.68688983 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file VPO5.save init_run : 3.21s CPU 3.43s WALL ( 1 calls) electrons : 125.06s CPU 130.50s WALL ( 1 calls) Called by init_run: wfcinit : 2.34s CPU 2.39s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 103.36s CPU 104.41s WALL ( 15 calls) sum_band : 17.96s 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 : 3.51s CPU 5.93s WALL ( 16 calls) mix_rho : 0.13s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.24s WALL ( 558 calls) cegterg : 100.48s CPU 101.40s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.65s WALL ( 270 calls) addusdens : 2.79s CPU 4.69s WALL ( 15 calls) Called by *egterg: h_psi : 65.03s CPU 65.71s WALL ( 1086 calls) s_psi : 4.70s CPU 4.67s WALL ( 1086 calls) g_psi : 0.08s CPU 0.12s WALL ( 798 calls) cdiaghg : 22.12s CPU 22.26s WALL ( 1068 calls) cegterg:over : 3.77s CPU 3.77s WALL ( 798 calls) cegterg:upda : 2.95s CPU 2.99s WALL ( 798 calls) cegterg:last : 1.10s CPU 1.15s WALL ( 270 calls) cdiaghg:chol : 1.34s CPU 1.37s WALL ( 1068 calls) cdiaghg:inve : 1.02s CPU 1.02s WALL ( 1068 calls) cdiaghg:para : 1.75s CPU 1.82s WALL ( 2136 calls) Called by h_psi: h_psi:vloc : 54.32s CPU 55.00s WALL ( 1086 calls) h_psi:vnl : 10.52s CPU 10.52s WALL ( 1086 calls) add_vuspsi : 5.37s CPU 5.37s WALL ( 1086 calls) General routines calbec : 7.04s CPU 7.04s WALL ( 1356 calls) fft : 0.61s CPU 0.61s WALL ( 480 calls) ffts : 0.03s CPU 0.03s WALL ( 124 calls) fftw : 58.54s CPU 59.53s WALL ( 405036 calls) interpolate : 0.14s CPU 0.15s WALL ( 124 calls) Parallel routines fft_scatter : 20.22s CPU 20.58s WALL ( 405640 calls) PWSCF : 2m12.51s CPU 2m19.79s WALL This run was terminated on: 21: 0:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=