Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:11:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 35 10 1761 845 134 Max 58 36 11 1766 866 139 Sum 2053 1261 367 63455 30721 4885 bravais-lattice index = 14 lattice parameter (alat) = 9.5730 a.u. unit-cell volume = 641.8954 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 5 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 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)= 9.572955 celldm(2)= 1.000000 celldm(3)= 0.844881 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.844881 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.183599 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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. # 5 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) B 3.00 10.81100 B( 1.00) Zn 12.00 65.40900 Zn( 1.00) F 7.00 18.99840 F( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_3h (-6) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 s_h -s_h S3 -S3 S3^5 -S3^5 G_7 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 0.87 -0.87 0.87 -0.87 G_8 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 0.87 -0.87 0.87 -0.87 G_9 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 -0.87 0.87 -0.87 0.87 G_10 1.00 -1.00 0.50 -0.50 0.50 -0.50 0.00 0.00 -0.87 0.87 -0.87 0.87 G_11 1.00 -1.00 -1.00 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 G_12 1.00 -1.00 -1.00 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 imaginary part E -E C3 -C3 C3^2 -C3^2 s_h -s_h S3 -S3 S3^5 -S3^5 G_7 0.00 0.00 0.87 -0.87 -0.87 0.87 1.00 -1.00 -0.50 0.50 0.50 -0.50 G_8 0.00 0.00 -0.87 0.87 0.87 -0.87 -1.00 1.00 0.50 -0.50 -0.50 0.50 G_9 0.00 0.00 0.87 -0.87 -0.87 0.87 -1.00 1.00 0.50 -0.50 -0.50 0.50 G_10 0.00 0.00 -0.87 0.87 0.87 -0.87 1.00 -1.00 -0.50 0.50 0.50 -0.50 G_11 0.00 0.00 0.00 0.00 0.00 0.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 G_12 0.00 0.00 0.00 0.00 0.00 0.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E S3 6 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -6 inv. 60 deg rotation - cryst. axis [0,0,-1] E S3^5 5 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -5 inv. 60 deg rotation - cryst. axis [0,0,1] E Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1972664), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3945329), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5917993), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1972664), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.3945329), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.5917993), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.1972664), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.3945329), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.5917993), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.1972664), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.3945329), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.5917993), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.1972664), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.3945329), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.5917993), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0277778 k( 22) = ( 0.1666667 0.4811252 0.1972664), wk = 0.0555556 k( 23) = ( 0.1666667 0.4811252 0.3945329), wk = 0.0555556 k( 24) = ( 0.1666667 0.4811252 -0.5917993), wk = 0.0277778 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.1972664), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.3945329), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.5917993), wk = 0.0092593 k( 29) = ( -0.1666667 0.4811252 -0.0000000), wk = 0.0277778 k( 30) = ( -0.1666667 0.4811252 -0.1972664), wk = 0.0555556 k( 31) = ( -0.1666667 0.4811252 -0.3945329), wk = 0.0555556 k( 32) = ( -0.1666667 0.4811252 0.5917993), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0555556 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 29) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0277778 k( 30) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.0555556 k( 32) = ( -0.1666667 0.5000000 0.5000000), wk = 0.0277778 Dense grid: 63455 G-vectors FFT dimensions: ( 60, 60, 48) Smooth grid: 30721 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 224, 60) NL pseudopotentials 0.24 Mb ( 112, 139) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1763) G-vector shells 0.01 Mb ( 793) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.82 Mb ( 224, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 139, 2, 60) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 49.97926, renormalised to 50.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 13.3 secs total energy = -363.43822992 Ry Harris-Foulkes estimate = -364.41964553 Ry estimated scf accuracy < 1.36264156 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 5.0 total cpu time spent up to now is 21.6 secs total energy = -363.74274952 Ry Harris-Foulkes estimate = -364.52885031 Ry estimated scf accuracy < 1.67441521 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 4.4 total cpu time spent up to now is 27.9 secs total energy = -364.02289639 Ry Harris-Foulkes estimate = -364.03271616 Ry estimated scf accuracy < 0.02090612 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-05, avg # of iterations = 5.0 negative rho (up, down): 1.675E-07 0.000E+00 total cpu time spent up to now is 37.2 secs total energy = -364.09043925 Ry Harris-Foulkes estimate = -364.10184421 Ry estimated scf accuracy < 0.04186245 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-05, avg # of iterations = 2.6 negative rho (up, down): 3.359E-05 0.000E+00 total cpu time spent up to now is 42.7 secs total energy = -364.08781379 Ry Harris-Foulkes estimate = -364.09242681 Ry estimated scf accuracy < 0.01454460 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 2.8 negative rho (up, down): 1.438E-04 0.000E+00 total cpu time spent up to now is 49.0 secs total energy = -364.08971953 Ry Harris-Foulkes estimate = -364.09029173 Ry estimated scf accuracy < 0.00127189 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 4.6 negative rho (up, down): 1.518E-04 0.000E+00 total cpu time spent up to now is 57.0 secs total energy = -364.09006892 Ry Harris-Foulkes estimate = -364.09010540 Ry estimated scf accuracy < 0.00005426 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 3.6 negative rho (up, down): 1.725E-04 0.000E+00 total cpu time spent up to now is 64.3 secs total energy = -364.09008639 Ry Harris-Foulkes estimate = -364.09011329 Ry estimated scf accuracy < 0.00007236 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 1.1 negative rho (up, down): 1.797E-04 0.000E+00 total cpu time spent up to now is 68.5 secs total energy = -364.09008164 Ry Harris-Foulkes estimate = -364.09009005 Ry estimated scf accuracy < 0.00001890 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-08, avg # of iterations = 3.5 negative rho (up, down): 1.793E-04 0.000E+00 total cpu time spent up to now is 75.9 secs total energy = -364.09009381 Ry Harris-Foulkes estimate = -364.09009495 Ry estimated scf accuracy < 0.00000493 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-09, avg # of iterations = 1.0 negative rho (up, down): 1.784E-04 0.000E+00 total cpu time spent up to now is 80.7 secs total energy = -364.09009284 Ry Harris-Foulkes estimate = -364.09009392 Ry estimated scf accuracy < 0.00000259 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-09, avg # of iterations = 3.0 negative rho (up, down): 1.792E-04 0.000E+00 total cpu time spent up to now is 88.0 secs total energy = -364.09009359 Ry Harris-Foulkes estimate = -364.09009359 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-11, avg # of iterations = 2.9 negative rho (up, down): 1.793E-04 0.000E+00 total cpu time spent up to now is 93.8 secs total energy = -364.09009359 Ry Harris-Foulkes estimate = -364.09009360 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-11, avg # of iterations = 1.0 negative rho (up, down): 1.795E-04 0.000E+00 total cpu time spent up to now is 98.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3811 PWs) bands (ev): -18.9281 -18.9281 -15.3429 -15.3429 -12.3700 -12.3700 -10.9035 -10.9035 -10.8951 -10.8951 -5.4891 -5.4891 -3.5751 -3.5751 -3.4739 -3.4739 -0.0714 -0.0714 1.1383 1.1383 1.1687 1.1687 1.9740 1.9740 2.0601 2.0601 2.1454 2.1454 2.3473 2.3473 2.3883 2.3883 2.6555 2.6555 3.2567 3.2567 3.2929 3.2929 3.4987 3.4987 4.7458 4.7458 5.0490 5.0490 5.0625 5.0625 5.7442 5.7442 5.7593 5.7593 10.1246 10.1246 12.4564 12.4564 13.1652 13.1652 13.2706 13.2706 14.3397 14.3400 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 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 0.1973 ( 3822 PWs) bands (ev): -18.9156 -18.9156 -15.3316 -15.3316 -12.4048 -12.4048 -10.8935 -10.8935 -10.8868 -10.8868 -5.5064 -5.5064 -3.5829 -3.5825 -3.5226 -3.5226 0.0182 0.0182 1.1077 1.1160 1.1453 1.1453 1.5006 1.5006 1.9776 1.9776 1.9918 2.1111 2.2203 2.3486 2.3762 2.3762 2.6543 2.6543 3.3502 3.3502 3.3917 3.4076 3.5309 3.5309 5.1357 5.1357 5.1603 5.1679 5.1802 5.1802 5.7152 5.7257 5.7355 5.7355 10.5577 10.5577 12.4464 12.4464 13.1980 13.2525 13.3206 13.3206 14.2001 14.2002 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 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 0.3945 ( 3876 PWs) bands (ev): -18.8905 -18.8905 -15.3088 -15.3088 -12.4747 -12.4747 -10.8734 -10.8734 -10.8701 -10.8700 -5.5402 -5.5402 -3.6090 -3.6090 -3.5993 -3.5990 0.1605 0.1605 0.9626 0.9626 1.0566 1.0655 1.1085 1.1085 1.7956 1.7956 1.8404 1.9164 2.1578 2.2370 2.3338 2.3338 2.4005 2.4005 3.4934 3.4934 3.5630 3.5759 3.7172 3.7172 5.3167 5.3167 5.3557 5.3673 5.6539 5.6688 5.6782 5.6782 5.9066 5.9066 11.4859 11.4859 12.5007 12.5007 13.4043 13.4738 13.5264 13.5264 14.1429 14.1429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5918 ( 3822 PWs) bands (ev): -18.8778 -18.8778 -15.2972 -15.2972 -12.5099 -12.5099 -10.8632 -10.8632 -10.8616 -10.8616 -5.5569 -5.5569 -3.6476 -3.6476 -3.6079 -3.6079 0.1961 0.1961 0.7934 0.7934 1.0379 1.0379 1.0916 1.0916 1.7161 1.7161 1.8063 1.8063 2.1571 2.1571 2.2473 2.2473 2.3128 2.3128 3.5560 3.5560 3.6406 3.6406 3.8268 3.8268 5.4111 5.4111 5.4736 5.4736 5.6108 5.6108 5.6376 5.6376 6.2331 6.2331 11.8678 11.8678 13.0213 13.0213 13.6004 13.6004 13.6249 13.6249 13.7342 13.7342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3813 PWs) bands (ev): -18.9211 -18.9211 -15.3537 -15.3537 -12.3547 -12.3547 -10.9284 -10.9239 -10.9077 -10.9032 -5.4821 -5.4817 -3.5671 -3.5662 -3.4584 -3.4581 -0.0053 -0.0047 0.9566 1.0107 1.0827 1.1499 1.9181 1.9261 2.0626 2.0833 2.1437 2.1699 2.3169 2.3398 2.4896 2.5375 2.7648 2.7659 3.2578 3.2674 3.3240 3.3340 3.4202 3.4212 4.8533 4.8561 5.0410 5.0478 5.1815 5.1866 5.4580 5.4588 5.7286 5.7320 10.5228 10.5237 12.6019 12.6046 12.9906 12.9943 13.3363 13.3382 13.7263 13.7264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1973 ( 3830 PWs) bands (ev): -18.9090 -18.9090 -15.3423 -15.3423 -12.3809 -12.3805 -10.9252 -10.9213 -10.9021 -10.8982 -5.5034 -5.4982 -3.5841 -3.5810 -3.5083 -3.5013 0.0460 0.0514 0.9322 0.9863 1.0692 1.1336 1.4832 1.4929 1.9156 1.9410 2.0240 2.0819 2.2856 2.3658 2.4960 2.5504 2.8469 2.8566 3.3107 3.3232 3.4119 3.4226 3.5771 3.5921 4.9788 4.9928 5.1994 5.2073 5.2929 5.3072 5.4750 5.4834 5.7244 5.7296 10.8826 10.8846 12.5314 12.5460 13.0501 13.0757 13.3398 13.3627 13.8906 13.9179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3945 ( 3837 PWs) bands (ev): -18.8847 -18.8847 -15.3192 -15.3192 -12.4346 -12.4342 -10.9210 -10.9189 -10.8865 -10.8846 -5.5404 -5.5354 -3.6192 -3.6128 -3.5916 -3.5848 0.0947 0.1004 0.8571 0.8792 1.0316 1.0401 1.0884 1.1166 1.6887 1.7120 1.8577 1.8883 2.3118 2.3649 2.4981 2.5271 2.6925 2.7167 3.5072 3.5139 3.5824 3.5884 3.7529 3.7661 5.1905 5.2074 5.3075 5.3244 5.4706 5.4761 5.5637 5.5728 5.9666 5.9683 11.6636 11.6669 12.5453 12.5560 13.1410 13.1822 13.5443 13.5721 14.0682 14.0951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.5918 ( 3838 PWs) bands (ev): -18.8723 -18.8723 -15.3074 -15.3074 -12.4621 -12.4620 -10.9190 -10.9179 -10.8779 -10.8769 -5.5561 -5.5561 -3.6348 -3.6348 -3.6246 -3.6245 0.0797 0.0835 0.7541 0.7561 0.9766 0.9981 1.1008 1.1164 1.5850 1.5923 1.7927 1.8014 2.3317 2.3608 2.5186 2.5314 2.5755 2.5872 3.5930 3.5945 3.6712 3.6724 3.8227 3.8227 5.2651 5.2836 5.4084 5.4208 5.4588 5.4612 5.5477 5.5519 6.2154 6.2162 12.0261 12.0262 12.8951 12.8995 13.0501 13.0616 13.6947 13.7222 13.9987 14.0046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3828 PWs) bands (ev): -18.9070 -18.9070 -15.3754 -15.3754 -12.3236 -12.3236 -10.9807 -10.9761 -10.9214 -10.9166 -5.4687 -5.4676 -3.5533 -3.5508 -3.4245 -3.4238 0.1196 0.1230 0.6841 0.7182 1.0581 1.1076 1.8179 1.8296 2.0588 2.1058 2.1671 2.1698 2.3206 2.3479 2.7889 2.7907 2.9431 2.9906 3.2317 3.2488 3.3039 3.3053 3.4182 3.4390 4.5609 4.5633 5.0192 5.0255 5.0877 5.0955 5.4083 5.4137 5.9570 5.9630 11.2653 11.2689 12.3886 12.3977 13.2298 13.2598 13.3894 13.3908 13.6495 13.6609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1973 ( 3829 PWs) bands (ev): -18.8957 -18.8957 -15.3637 -15.3636 -12.3308 -12.3294 -10.9934 -10.9881 -10.9236 -10.9184 -5.4980 -5.4830 -3.5862 -3.5758 -3.4808 -3.4641 0.1045 0.1209 0.6806 0.7229 1.0626 1.1109 1.4566 1.4864 1.8111 1.8466 2.0405 2.0809 2.4107 2.4608 2.8444 2.8953 3.0590 3.0795 3.3006 3.3252 3.4763 3.4975 3.5971 3.6302 4.6030 4.6208 5.0128 5.0286 5.2401 5.2523 5.3738 5.3905 5.9830 5.9917 11.4313 11.4414 12.3540 12.3760 13.3685 13.4088 13.4617 13.4934 13.7696 13.8194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3945 ( 3832 PWs) bands (ev): -18.8729 -18.8729 -15.3399 -15.3399 -12.3459 -12.3445 -11.0271 -11.0234 -10.9145 -10.9115 -5.5418 -5.5272 -3.6404 -3.6311 -3.5742 -3.5570 0.0473 0.0633 0.6516 0.6849 1.0110 1.0193 1.0979 1.1307 1.5895 1.6059 1.8965 1.9211 2.5645 2.5896 2.9003 2.9596 3.0404 3.0757 3.5503 3.5684 3.6293 3.6454 3.7811 3.8005 4.8644 4.8953 5.0287 5.0432 5.3199 5.3316 5.4425 5.4532 6.0938 6.0986 11.8371 11.8486 12.5042 12.5300 13.2102 13.2515 13.7361 13.7887 13.9450 13.9982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5918 ( 3832 PWs) bands (ev): -18.8613 -18.8613 -15.3279 -15.3279 -12.3539 -12.3538 -11.0442 -11.0431 -10.9073 -10.9062 -5.5562 -5.5561 -3.6600 -3.6597 -3.6126 -3.6126 -0.0006 0.0106 0.5970 0.6131 0.9038 0.9243 1.1272 1.1486 1.4959 1.5039 1.8405 1.8484 2.6250 2.6407 2.9586 2.9674 3.0249 3.0443 3.6579 3.6618 3.7244 3.7285 3.7956 3.8012 4.9827 5.0184 5.0642 5.0650 5.3263 5.3547 5.4675 5.4735 6.1896 6.1914 12.1428 12.1437 12.7761 12.7866 12.9056 12.9197 13.7916 13.7936 13.9369 13.9984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3856 PWs) bands (ev): -18.8999 -18.8999 -15.3862 -15.3862 -12.3077 -12.3077 -11.0048 -11.0048 -10.9257 -10.9257 -5.4616 -5.4616 -3.5455 -3.5455 -3.4062 -3.4062 0.1756 0.1756 0.5848 0.5848 1.0849 1.0849 1.7740 1.7740 2.0838 2.0838 2.1740 2.1740 2.3609 2.3609 2.9245 2.9245 3.1136 3.1136 3.2217 3.2217 3.2762 3.2762 3.4262 3.4262 4.3196 4.3196 4.8886 4.8886 5.0128 5.0128 5.5126 5.5126 6.1776 6.1776 11.4654 11.4654 12.4961 12.4961 13.2780 13.2780 13.6129 13.6129 13.6876 13.6876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1973 ( 3830 PWs) bands (ev): -18.8890 -18.8890 -15.3743 -15.3743 -12.3041 -12.3023 -11.0285 -11.0235 -10.9337 -10.9290 -5.4957 -5.4758 -3.5861 -3.5740 -3.4677 -3.4478 0.1417 0.1607 0.5874 0.5953 1.0916 1.0970 1.4467 1.4922 1.7460 1.8062 2.0506 2.0853 2.5050 2.5289 3.0178 3.0600 3.1285 3.1761 3.3196 3.3443 3.4822 3.5009 3.6252 3.6811 4.3515 4.3626 4.8129 4.8265 5.1989 5.2126 5.4412 5.4510 6.1726 6.1822 11.4942 11.5097 12.5051 12.5208 13.4188 13.4683 13.7379 13.7777 13.8744 13.9434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3945 ( 3820 PWs) bands (ev): -18.8669 -18.8669 -15.3503 -15.3503 -12.2958 -12.2938 -11.0860 -11.0817 -10.9281 -10.9249 -5.5429 -5.5237 -3.6500 -3.6426 -3.5674 -3.5452 0.0818 0.0969 0.5426 0.5464 1.0008 1.0068 1.1246 1.1310 1.5763 1.5827 1.9170 1.9379 2.6653 2.6866 3.1150 3.1530 3.2431 3.2771 3.5393 3.5554 3.6417 3.6613 3.7751 3.8044 4.7237 4.7464 4.7793 4.8029 5.3111 5.3171 5.4200 5.4341 6.1720 6.1791 11.7564 11.7699 12.5951 12.6233 13.3395 13.3750 13.8318 13.8543 14.3057 14.3638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5918 ( 3840 PWs) bands (ev): -18.8558 -18.8558 -15.3382 -15.3382 -12.2910 -12.2910 -11.1153 -11.1153 -10.9212 -10.9212 -5.5569 -5.5569 -3.6776 -3.6776 -3.6043 -3.6043 0.0466 0.0466 0.4736 0.4736 0.8935 0.8935 1.1479 1.1479 1.5029 1.5029 1.8672 1.8672 2.7312 2.7312 3.1554 3.1554 3.3336 3.3336 3.6469 3.6469 3.7350 3.7350 3.7734 3.7734 4.7943 4.7943 4.9280 4.9280 5.2865 5.2865 5.4801 5.4801 6.1799 6.1799 12.0579 12.0579 12.7629 12.7629 13.0116 13.0116 13.6739 13.6739 14.5585 14.5585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3827 PWs) bands (ev): -18.9106 -18.9105 -15.3702 -15.3697 -12.3321 -12.3312 -10.9661 -10.9649 -10.9155 -10.9149 -5.4891 -5.4540 -3.5912 -3.5184 -3.4440 -3.4228 0.0824 0.1075 0.7771 0.8076 1.0263 1.0488 1.8330 1.8722 2.0755 2.0935 2.1559 2.1743 2.3480 2.3921 2.6796 2.6853 2.8995 2.9390 3.2446 3.2521 3.3127 3.3332 3.4043 3.4132 4.6749 4.6827 5.0223 5.0234 5.1664 5.1823 5.3621 5.3669 5.8662 5.8809 11.0950 11.1010 12.4076 12.4228 13.1456 13.1580 13.4551 13.4753 13.5895 13.6191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1973 ( 3821 PWs) bands (ev): -18.8991 -18.8990 -15.3585 -15.3580 -12.3439 -12.3428 -10.9707 -10.9675 -10.9211 -10.9190 -5.5112 -5.4748 -3.6178 -3.5439 -3.4944 -3.4666 0.0892 0.1101 0.7824 0.7950 1.0200 1.0568 1.4689 1.4853 1.8528 1.8733 2.0296 2.0647 2.3774 2.5006 2.7291 2.8019 3.0073 3.0226 3.3058 3.3226 3.4598 3.4758 3.5927 3.6160 4.7231 4.7417 5.0835 5.1020 5.2563 5.2796 5.3578 5.3966 5.8917 5.9082 11.3260 11.3342 12.3533 12.3739 13.2111 13.2462 13.4876 13.5050 13.7889 13.8587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3945 ( 3843 PWs) bands (ev): -18.8758 -18.8758 -15.3350 -15.3345 -12.3696 -12.3686 -10.9891 -10.9861 -10.9168 -10.9154 -5.5534 -5.5170 -3.6695 -3.5955 -3.5820 -3.5547 0.0535 0.0623 0.7395 0.7648 0.9979 1.0230 1.0529 1.0958 1.6198 1.6337 1.8732 1.8977 2.4845 2.6409 2.7478 2.8404 2.9551 2.9737 3.5413 3.5588 3.6232 3.6272 3.7794 3.8030 4.9570 4.9754 5.1343 5.1450 5.3301 5.3410 5.4657 5.4919 6.0517 6.0622 11.8402 11.8508 12.4814 12.4988 13.1284 13.1767 13.6385 13.6801 13.9833 14.0174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.5918 ( 3848 PWs) bands (ev): -18.8641 -18.8641 -15.3230 -15.3226 -12.3834 -12.3830 -10.9990 -10.9988 -10.9112 -10.9105 -5.5736 -5.5383 -3.6931 -3.6308 -3.6075 -3.6041 0.0086 0.0121 0.6611 0.6844 0.9384 0.9524 1.0442 1.1217 1.5116 1.5299 1.8089 1.8313 2.5297 2.6803 2.7990 2.8744 2.8915 2.9055 3.6375 3.6578 3.7100 3.7236 3.8021 3.8202 5.0659 5.0678 5.1784 5.1884 5.3575 5.3674 5.4773 5.4840 6.1918 6.1986 12.1676 12.1795 12.7803 12.7868 12.8455 12.8656 13.7939 13.8008 13.8523 13.8778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3829 PWs) bands (ev): -18.8999 -18.8999 -15.3865 -15.3855 -12.3097 -12.3076 -11.0073 -11.0014 -10.9262 -10.9241 -5.4965 -5.4271 -3.6142 -3.4747 -3.4254 -3.3877 0.1741 0.2250 0.5979 0.6503 0.9632 0.9834 1.7564 1.8174 2.0752 2.0927 2.1453 2.2020 2.4412 2.4866 2.8789 2.9380 3.0067 3.0292 3.2149 3.2381 3.2975 3.3055 3.4128 3.4346 4.3335 4.3574 4.8554 4.8892 5.0001 5.0003 5.5270 5.5321 6.1786 6.1967 11.4582 11.4599 12.4498 12.4499 13.2969 13.3230 13.4581 13.4872 13.9206 13.9641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1973 ( 3831 PWs) bands (ev): -18.8890 -18.8890 -15.3747 -15.3737 -12.3052 -12.3034 -11.0157 -11.0109 -10.9444 -10.9417 -5.5212 -5.4505 -3.6503 -3.5118 -3.4760 -3.4349 0.1513 0.1968 0.6169 0.6621 0.9703 1.0002 1.4668 1.4950 1.7689 1.8074 2.0138 2.0681 2.5295 2.6394 2.9924 3.0343 3.1493 3.1922 3.3288 3.3664 3.4758 3.4842 3.5608 3.5907 4.3943 4.4159 4.8063 4.8342 5.1857 5.2071 5.4669 5.4801 6.1655 6.1845 11.4919 11.5035 12.4585 12.4745 13.4416 13.4807 13.6549 13.6959 13.8667 13.9488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3945 ( 3835 PWs) bands (ev): -18.8669 -18.8669 -15.3507 -15.3498 -12.2971 -12.2957 -11.0586 -11.0553 -10.9533 -10.9514 -5.5691 -5.4976 -3.7231 -3.5882 -3.5619 -3.5276 0.0948 0.1261 0.5907 0.6048 0.9508 1.0005 1.0510 1.0655 1.6128 1.6336 1.8617 1.8988 2.6241 2.7766 3.0827 3.1059 3.2389 3.2809 3.5333 3.5644 3.6449 3.6718 3.7476 3.7843 4.7352 4.7713 4.8064 4.8335 5.3241 5.3434 5.4432 5.4525 6.1540 6.1697 11.7573 11.7718 12.5769 12.6066 13.2911 13.3489 13.7004 13.7400 14.1350 14.1548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.5918 ( 3836 PWs) bands (ev): -18.8558 -18.8558 -15.3386 -15.3377 -12.2934 -12.2925 -11.0851 -11.0848 -10.9508 -10.9499 -5.5923 -5.5212 -3.7597 -3.6286 -3.5923 -3.5775 0.0560 0.0794 0.5111 0.5132 0.8872 0.9206 1.0368 1.0813 1.5333 1.5677 1.8039 1.8388 2.6562 2.8197 3.1152 3.1184 3.2670 3.3252 3.6138 3.6760 3.7341 3.7541 3.7778 3.8052 4.8179 4.8371 4.9469 4.9848 5.2754 5.2813 5.5057 5.5111 6.1631 6.1767 12.1047 12.1295 12.7003 12.7201 12.8794 12.9147 13.5714 13.5916 14.3598 14.3694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3825 PWs) bands (ev): -18.8964 -18.8964 -15.3919 -15.3905 -12.3035 -12.3003 -11.0205 -11.0129 -10.9290 -10.9270 -5.5110 -5.4066 -3.6448 -3.4376 -3.4236 -3.3697 0.2136 0.2920 0.6371 0.7295 0.7798 0.7888 1.7341 1.8192 2.0805 2.0811 2.1099 2.2373 2.6815 2.8357 2.8414 2.8541 2.9078 2.9527 3.1925 3.2115 3.3129 3.3570 3.3935 3.4188 4.3241 4.3464 4.6516 4.7105 4.9825 4.9845 5.5913 5.5997 6.3085 6.3342 11.4460 11.4474 12.6135 12.6245 13.2835 13.3342 13.4524 13.4785 14.2851 14.3955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1973 ( 3837 PWs) bands (ev): -18.8857 -18.8856 -15.3801 -15.3786 -12.2929 -12.2908 -11.0161 -11.0101 -10.9661 -10.9644 -5.5360 -5.4315 -3.6852 -3.4907 -3.4580 -3.4212 0.1911 0.2586 0.7008 0.7539 0.7621 0.7975 1.4951 1.5030 1.7492 1.7765 1.9784 2.0654 2.6569 2.8372 3.0436 3.0638 3.1752 3.2224 3.3837 3.4088 3.4302 3.4534 3.5061 3.5155 4.3722 4.3847 4.6313 4.6865 5.1689 5.1902 5.5301 5.5355 6.2673 6.2921 11.4507 11.4540 12.5980 12.6134 13.4378 13.4447 13.6830 13.7047 14.0207 14.0671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3945 ( 3831 PWs) bands (ev): -18.8640 -18.8640 -15.3561 -15.3547 -12.2717 -12.2714 -11.0415 -11.0392 -11.0062 -11.0047 -5.5858 -5.4800 -3.7670 -3.5892 -3.5257 -3.5160 0.1557 0.2074 0.5986 0.6030 0.8116 0.9175 1.0332 1.0350 1.7107 1.7189 1.7540 1.8334 2.6381 2.8238 3.1854 3.1920 3.3808 3.4083 3.5782 3.6040 3.6071 3.6362 3.6911 3.7064 4.6311 4.6735 4.7569 4.7925 5.3451 5.3619 5.4652 5.4716 6.1816 6.2037 11.6887 11.7021 12.6750 12.7087 13.2349 13.2383 13.6915 13.6990 14.2530 14.2584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.5918 ( 3846 PWs) bands (ev): -18.8530 -18.8530 -15.3440 -15.3426 -12.2620 -12.2606 -11.0784 -11.0765 -11.0020 -11.0020 -5.6106 -5.5037 -3.8083 -3.6349 -3.5598 -3.5591 0.1422 0.1887 0.4463 0.4489 0.8609 0.9527 0.9561 0.9723 1.6609 1.6846 1.7081 1.7383 2.6351 2.8309 3.1618 3.1689 3.5417 3.5883 3.6076 3.6211 3.6333 3.6960 3.7742 3.8013 4.6951 4.7319 4.9886 5.0534 5.2072 5.2205 5.5626 5.5700 6.1373 6.1578 12.0974 12.1367 12.6396 12.6635 12.8383 12.8939 13.4224 13.4506 14.5934 14.6826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.0000 ( 3829 PWs) bands (ev): -18.8999 -18.8999 -15.3865 -15.3856 -12.3097 -12.3076 -11.0062 -11.0027 -10.9252 -10.9249 -5.4968 -5.4267 -3.6150 -3.4737 -3.4257 -3.3875 0.1720 0.2174 0.6358 0.6614 0.9219 0.9703 1.7593 1.8135 2.0825 2.1037 2.1251 2.2099 2.4694 2.5582 2.7895 2.8146 3.0721 3.0890 3.2136 3.2358 3.2727 3.2854 3.4554 3.4655 4.3109 4.3322 4.8651 4.8949 4.9983 5.0024 5.5258 5.5332 6.1803 6.2017 11.4589 11.4593 12.4448 12.4508 13.2981 13.3257 13.5204 13.5235 13.7985 13.8501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1973 ( 3831 PWs) bands (ev): -18.8890 -18.8890 -15.3747 -15.3737 -12.3052 -12.3034 -11.0159 -11.0107 -10.9452 -10.9410 -5.5215 -5.4502 -3.6518 -3.5070 -3.4779 -3.4363 0.1506 0.1873 0.6574 0.6697 0.9302 0.9911 1.4653 1.4970 1.7716 1.8115 2.0126 2.0658 2.5378 2.6810 2.9817 3.0086 3.1084 3.1673 3.3399 3.3645 3.4869 3.5053 3.5740 3.6230 4.3800 4.3917 4.8048 4.8335 5.1924 5.2134 5.4667 5.4764 6.1674 6.1878 11.4984 11.5089 12.4476 12.4665 13.3879 13.4379 13.7498 13.7800 13.8480 13.8995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.3945 ( 3835 PWs) bands (ev): -18.8669 -18.8669 -15.3507 -15.3498 -12.2971 -12.2957 -11.0594 -11.0545 -10.9541 -10.9507 -5.5692 -5.4975 -3.7242 -3.5851 -3.5600 -3.5313 0.0955 0.1158 0.6034 0.6201 0.9388 0.9961 1.0443 1.0690 1.6113 1.6375 1.8631 1.8964 2.6156 2.7698 3.0906 3.1209 3.2201 3.2916 3.5307 3.5718 3.6574 3.6865 3.7309 3.7692 4.7454 4.7643 4.8008 4.8419 5.3234 5.3319 5.4418 5.4570 6.1553 6.1712 11.7650 11.7781 12.5694 12.5989 13.3359 13.3701 13.6571 13.6801 14.0858 14.1360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811 0.5918 ( 3836 PWs) bands (ev): -18.8558 -18.8558 -15.3386 -15.3377 -12.2934 -12.2924 -11.0855 -11.0844 -10.9504 -10.9503 -5.5923 -5.5212 -3.7598 -3.6285 -3.5923 -3.5775 0.0571 0.0693 0.5098 0.5295 0.8953 0.9125 1.0255 1.0915 1.5294 1.5693 1.8076 1.8371 2.6432 2.7946 3.1145 3.1177 3.3010 3.3595 3.6098 3.6771 3.7274 3.7466 3.7740 3.7852 4.8230 4.8487 4.9591 4.9751 5.2703 5.2853 5.4971 5.5069 6.1645 6.1769 12.1020 12.1250 12.7101 12.7251 12.9007 12.9443 13.5588 13.5782 14.2230 14.2846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.3976 ev ! total energy = -364.09009358 Ry Harris-Foulkes estimate = -364.09009359 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -163.86986244 Ry hartree contribution = 121.89309973 Ry xc contribution = -103.00139992 Ry ewald contribution = -219.11193095 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file BaZnBO3F.save init_run : 5.16s CPU 2.75s WALL ( 1 calls) electrons : 176.62s CPU 92.80s WALL ( 1 calls) Called by init_run: wfcinit : 3.76s CPU 1.95s WALL ( 1 calls) potinit : 0.24s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 149.63s CPU 78.15s WALL ( 14 calls) sum_band : 23.35s CPU 12.52s WALL ( 14 calls) v_of_rho : 0.15s CPU 0.09s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.14s CPU 0.08s WALL ( 15 calls) newd : 3.36s CPU 1.98s WALL ( 15 calls) mix_rho : 0.12s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.23s WALL ( 928 calls) cegterg : 146.41s CPU 76.53s WALL ( 448 calls) Called by sum_band: sum_band:bec : 4.06s CPU 2.07s WALL ( 448 calls) addusdens : 1.70s CPU 1.13s WALL ( 14 calls) Called by *egterg: h_psi : 91.36s CPU 48.22s WALL ( 1957 calls) s_psi : 5.01s CPU 2.60s WALL ( 1957 calls) g_psi : 0.14s CPU 0.06s WALL ( 1477 calls) cdiaghg : 41.39s CPU 21.24s WALL ( 1925 calls) cegterg:over : 4.41s CPU 2.23s WALL ( 1477 calls) cegterg:upda : 3.07s CPU 1.65s WALL ( 1477 calls) cegterg:last : 1.33s CPU 0.70s WALL ( 475 calls) cdiaghg:chol : 2.30s CPU 1.17s WALL ( 1925 calls) cdiaghg:inve : 1.40s CPU 0.69s WALL ( 1925 calls) cdiaghg:para : 2.35s CPU 1.21s WALL ( 3850 calls) Called by h_psi: h_psi:vloc : 79.73s CPU 42.26s WALL ( 1957 calls) h_psi:vnl : 11.47s CPU 5.87s WALL ( 1957 calls) add_vuspsi : 6.34s CPU 3.23s WALL ( 1957 calls) General routines calbec : 6.75s CPU 3.49s WALL ( 2405 calls) fft : 0.36s CPU 0.18s WALL ( 449 calls) ffts : 0.10s CPU 0.04s WALL ( 116 calls) fftw : 88.22s CPU 46.92s WALL ( 349184 calls) interpolate : 0.18s CPU 0.08s WALL ( 116 calls) Parallel routines fft_scatter : 39.32s CPU 20.85s WALL ( 349749 calls) PWSCF : 3m 6.60s CPU 1m41.38s WALL This run was terminated on: 5:13: 6 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=