Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 9:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 71 20 2488 2434 358 Max 74 72 21 2492 2445 362 Sum 2647 2587 733 89625 87795 12939 bravais-lattice index = 14 lattice parameter (alat) = 10.8770 a.u. unit-cell volume = 909.9337 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.876978 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Co 17.00 58.93320 Co( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 89625 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 87795 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.40 Mb ( 620, 148) NL pseudopotentials 1.49 Mb ( 310, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2492) G-vector shells 0.00 Mb ( 567) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.60 Mb ( 620, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 1.43 Mb ( 316, 2, 148) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 123.99773, renormalised to 124.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 69.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 25.3 secs total energy = -1404.39779960 Ry Harris-Foulkes estimate = -1407.25164868 Ry estimated scf accuracy < 3.93720497 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-03, avg # of iterations = 3.4 total cpu time spent up to now is 44.4 secs total energy = -1401.24069444 Ry Harris-Foulkes estimate = -1410.83946937 Ry estimated scf accuracy < 33.72784808 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-03, avg # of iterations = 3.2 total cpu time spent up to now is 61.2 secs total energy = -1406.11252508 Ry Harris-Foulkes estimate = -1406.74278632 Ry estimated scf accuracy < 2.18746922 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 2.0 total cpu time spent up to now is 72.6 secs total energy = -1406.31200062 Ry Harris-Foulkes estimate = -1406.37080361 Ry estimated scf accuracy < 0.22624681 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 4.0 total cpu time spent up to now is 90.1 secs total energy = -1405.98667025 Ry Harris-Foulkes estimate = -1406.54582025 Ry estimated scf accuracy < 16.17129020 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 2.0 total cpu time spent up to now is 101.7 secs total energy = -1406.34144504 Ry Harris-Foulkes estimate = -1406.40501749 Ry estimated scf accuracy < 1.77480541 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 1.0 total cpu time spent up to now is 112.2 secs total energy = -1406.36479774 Ry Harris-Foulkes estimate = -1406.36931579 Ry estimated scf accuracy < 0.03959694 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 2.0 total cpu time spent up to now is 124.2 secs total energy = -1406.36678835 Ry Harris-Foulkes estimate = -1406.36777923 Ry estimated scf accuracy < 0.02043101 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 1.0 total cpu time spent up to now is 134.7 secs total energy = -1406.36678683 Ry Harris-Foulkes estimate = -1406.36724868 Ry estimated scf accuracy < 0.00462426 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-06, avg # of iterations = 1.3 total cpu time spent up to now is 145.4 secs total energy = -1406.36688172 Ry Harris-Foulkes estimate = -1406.36702317 Ry estimated scf accuracy < 0.00131007 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 1.8 total cpu time spent up to now is 156.5 secs total energy = -1406.36690890 Ry Harris-Foulkes estimate = -1406.36694335 Ry estimated scf accuracy < 0.00046684 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 1.3 total cpu time spent up to now is 167.3 secs total energy = -1406.36689741 Ry Harris-Foulkes estimate = -1406.36692549 Ry estimated scf accuracy < 0.00016039 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 1.6 total cpu time spent up to now is 178.2 secs total energy = -1406.36690051 Ry Harris-Foulkes estimate = -1406.36690723 Ry estimated scf accuracy < 0.00004938 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 2.1 total cpu time spent up to now is 189.6 secs total energy = -1406.36690215 Ry Harris-Foulkes estimate = -1406.36690455 Ry estimated scf accuracy < 0.00001997 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 2.3 total cpu time spent up to now is 201.6 secs total energy = -1406.36690262 Ry Harris-Foulkes estimate = -1406.36690469 Ry estimated scf accuracy < 0.00001429 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.1 total cpu time spent up to now is 212.8 secs total energy = -1406.36690354 Ry Harris-Foulkes estimate = -1406.36690488 Ry estimated scf accuracy < 0.00003279 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 223.3 secs total energy = -1406.36690425 Ry Harris-Foulkes estimate = -1406.36690432 Ry estimated scf accuracy < 0.00000036 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 238.2 secs total energy = -1406.36690432 Ry Harris-Foulkes estimate = -1406.36690434 Ry estimated scf accuracy < 0.00000006 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 1.2 total cpu time spent up to now is 248.8 secs total energy = -1406.36690432 Ry Harris-Foulkes estimate = -1406.36690432 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-12, avg # of iterations = 3.0 total cpu time spent up to now is 264.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10969 PWs) bands (ev): -79.9948 -79.9948 -79.9884 -79.9884 -79.9884 -79.9884 -79.9883 -79.9883 -45.6965 -45.6965 -45.6965 -45.6965 -45.6932 -45.6932 -45.6774 -45.6774 -44.0425 -44.0425 -44.0425 -44.0425 -44.0248 -44.0248 -44.0248 -44.0248 -43.8910 -43.8910 -43.8697 -43.8697 -43.8416 -43.8416 -43.8416 -43.8416 -9.8375 -9.8375 -8.6925 -8.6925 -8.0166 -8.0166 -8.0107 -8.0107 -8.0107 -8.0107 -7.8255 -7.8255 -7.8199 -7.8199 -7.8199 -7.8199 1.5509 1.5509 2.4051 2.4051 3.4551 3.4551 3.4586 3.4586 3.4586 3.4586 5.0924 5.0924 5.0924 5.0924 5.4913 5.4913 5.4913 5.4913 5.4937 5.4937 5.8552 5.8552 5.8676 5.8676 5.8676 5.8676 7.2175 7.2175 7.2175 7.2175 7.4601 7.4601 7.4601 7.4601 7.4622 7.4622 7.8642 7.8642 7.8883 7.8883 7.8883 7.8883 8.3894 8.3894 8.4267 8.4267 8.4267 8.4267 9.6010 9.6010 10.0345 10.0345 10.0345 10.0345 10.6302 10.6302 10.6302 10.6302 10.7363 10.7363 11.5012 11.5012 11.5012 11.5012 11.5248 11.5248 11.5517 11.5517 11.6594 11.6594 11.6594 11.6594 11.9719 11.9719 11.9719 11.9719 12.4698 12.4698 12.4698 12.4698 12.5002 12.5002 12.5035 12.5035 12.5035 12.5035 12.5220 12.5220 14.1406 14.1406 16.2714 16.2714 16.9729 16.9729 16.9878 16.9878 16.9878 16.9878 18.8529 18.8551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1574 0.1574 0.1574 0.1574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 10987 PWs) bands (ev): -79.9953 -79.9953 -79.9890 -79.9890 -79.9880 -79.9880 -79.9880 -79.9880 -45.6964 -45.6964 -45.6955 -45.6955 -45.6928 -45.6928 -45.6789 -45.6789 -44.0425 -44.0425 -44.0408 -44.0408 -44.0264 -44.0264 -44.0248 -44.0248 -43.8884 -43.8884 -43.8688 -43.8688 -43.8454 -43.8454 -43.8419 -43.8419 -9.7343 -9.7343 -8.7642 -8.7642 -8.1248 -8.1248 -7.9993 -7.9993 -7.9953 -7.9953 -7.8445 -7.8445 -7.8407 -7.8407 -7.7915 -7.7915 1.7959 1.7959 2.4627 2.4627 3.6495 3.6495 3.6516 3.6516 3.7057 3.7057 5.0509 5.0509 5.1284 5.1284 5.1287 5.1287 5.3496 5.3496 5.3512 5.3512 5.8881 5.8881 5.9671 5.9671 5.9738 5.9738 7.1218 7.1218 7.1241 7.1241 7.3098 7.3098 7.3543 7.3543 7.3568 7.3568 7.6745 7.6745 7.6954 7.6954 7.8204 7.8204 8.0716 8.0716 8.3628 8.3628 8.3814 8.3814 9.7915 9.7915 10.2152 10.2152 10.2158 10.2158 10.6743 10.6743 10.6862 10.6862 10.7854 10.7854 11.4110 11.4110 11.4156 11.4156 11.4651 11.4651 11.5124 11.5124 11.6175 11.6175 11.6817 11.6817 11.9915 11.9915 11.9960 11.9960 12.3058 12.3058 12.3162 12.3162 12.3348 12.3348 12.4279 12.4279 12.4301 12.4301 12.4484 12.4484 14.7357 14.7357 16.6339 16.6339 17.3244 17.3244 17.3342 17.3342 17.3896 17.3896 18.8413 18.8413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0424 0.0424 0.0308 0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 11033 PWs) bands (ev): -79.9943 -79.9943 -79.9902 -79.9902 -79.9888 -79.9888 -79.9888 -79.9888 -45.6966 -45.6966 -45.6945 -45.6945 -45.6914 -45.6914 -45.6815 -45.6815 -44.0424 -44.0424 -44.0364 -44.0364 -44.0309 -44.0309 -44.0249 -44.0249 -43.8840 -43.8840 -43.8646 -43.8646 -43.8547 -43.8547 -43.8422 -43.8422 -9.4867 -9.4867 -8.9600 -8.9600 -8.2983 -8.2983 -7.9571 -7.9571 -7.9527 -7.9527 -7.8953 -7.8953 -7.8919 -7.8919 -7.7491 -7.7491 2.3214 2.3214 2.5476 2.5476 4.1557 4.1557 4.1565 4.1565 4.1575 4.1575 4.4724 4.4724 4.8263 4.8263 4.8276 4.8276 5.3200 5.3200 5.3281 5.3281 5.8079 5.8079 6.1539 6.1539 6.1608 6.1608 6.7758 6.7758 6.7819 6.7819 6.8139 6.8139 7.1627 7.1627 7.2168 7.2168 7.2186 7.2186 7.4899 7.4899 7.5105 7.5105 8.2856 8.2856 8.3508 8.3508 8.3605 8.3605 10.1256 10.1256 10.4598 10.4598 10.4607 10.4607 10.7898 10.7898 10.8585 10.8585 10.9231 10.9231 11.0895 11.0895 11.1815 11.1815 11.2184 11.2184 11.5047 11.5047 11.6376 11.6376 11.7167 11.7167 11.9762 11.9762 11.9899 11.9899 12.0432 12.0432 12.1540 12.1540 12.1641 12.1641 12.2831 12.2831 12.2976 12.2976 12.3278 12.3278 15.9462 15.9462 16.9129 16.9129 17.9932 17.9932 18.0179 18.0179 18.0199 18.0199 19.0541 19.0541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1195 0.1195 0.0474 0.0474 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 10987 PWs) bands (ev): -79.9953 -79.9953 -79.9890 -79.9890 -79.9880 -79.9880 -79.9880 -79.9880 -45.6964 -45.6964 -45.6955 -45.6955 -45.6928 -45.6928 -45.6789 -45.6789 -44.0425 -44.0425 -44.0408 -44.0408 -44.0264 -44.0264 -44.0247 -44.0247 -43.8884 -43.8884 -43.8688 -43.8688 -43.8454 -43.8454 -43.8419 -43.8419 -9.7343 -9.7343 -8.7642 -8.7642 -8.1248 -8.1248 -7.9992 -7.9992 -7.9953 -7.9953 -7.8445 -7.8445 -7.8406 -7.8406 -7.7915 -7.7915 1.7959 1.7959 2.4627 2.4627 3.6495 3.6495 3.6516 3.6516 3.7056 3.7056 5.0509 5.0509 5.1284 5.1284 5.1287 5.1287 5.3496 5.3496 5.3512 5.3512 5.8881 5.8881 5.9671 5.9671 5.9738 5.9738 7.1219 7.1219 7.1241 7.1241 7.3099 7.3099 7.3543 7.3543 7.3568 7.3568 7.6745 7.6745 7.6954 7.6954 7.8204 7.8204 8.0716 8.0716 8.3628 8.3628 8.3813 8.3813 9.7915 9.7915 10.2152 10.2152 10.2158 10.2158 10.6743 10.6743 10.6862 10.6862 10.7854 10.7854 11.4110 11.4110 11.4156 11.4156 11.4651 11.4651 11.5124 11.5124 11.6175 11.6175 11.6817 11.6817 11.9915 11.9915 11.9960 11.9960 12.3057 12.3057 12.3162 12.3162 12.3348 12.3348 12.4279 12.4279 12.4301 12.4301 12.4484 12.4484 14.7357 14.7357 16.6339 16.6339 17.3244 17.3244 17.3342 17.3342 17.3896 17.3896 18.8413 18.8413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0424 0.0424 0.0308 0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 11022 PWs) bands (ev): -79.9953 -79.9953 -79.9893 -79.9893 -79.9886 -79.9886 -79.9886 -79.9886 -45.6963 -45.6963 -45.6956 -45.6956 -45.6926 -45.6926 -45.6794 -45.6794 -44.0415 -44.0415 -44.0415 -44.0415 -44.0259 -44.0259 -44.0259 -44.0259 -43.8875 -43.8875 -43.8689 -43.8689 -43.8449 -43.8449 -43.8436 -43.8436 -9.7008 -9.7008 -8.7831 -8.7831 -8.0636 -8.0636 -8.0446 -8.0446 -8.0416 -8.0416 -7.8859 -7.8859 -7.7994 -7.7994 -7.7963 -7.7963 1.8767 1.8767 2.5009 2.5009 3.5951 3.5951 3.7909 3.7909 3.7927 3.7927 5.0639 5.0639 5.1419 5.1419 5.2206 5.2206 5.2219 5.2219 5.2511 5.2511 5.9166 5.9166 5.9255 5.9255 6.0000 6.0000 7.0127 7.0127 7.1847 7.1847 7.2862 7.2862 7.2915 7.2915 7.4743 7.4743 7.4871 7.4871 7.7511 7.7511 7.8480 7.8480 7.8608 7.8608 8.2921 8.2921 8.3152 8.3152 9.8252 9.8252 10.1988 10.1988 10.3597 10.3597 10.5859 10.5859 10.7672 10.7672 10.8481 10.8481 11.4074 11.4074 11.4222 11.4222 11.4319 11.4319 11.4748 11.4748 11.6210 11.6210 11.6357 11.6357 11.8930 11.8930 12.0212 12.0212 12.1959 12.1959 12.2257 12.2257 12.2271 12.2271 12.4210 12.4210 12.4958 12.4958 12.4982 12.4982 14.9675 14.9675 16.7402 16.7402 17.4941 17.4941 17.5064 17.5064 17.5151 17.5151 18.9965 18.9965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9840 0.9840 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 11007 PWs) bands (ev): -79.9936 -79.9936 -79.9902 -79.9902 -79.9887 -79.9887 -79.9886 -79.9886 -45.6963 -45.6963 -45.6948 -45.6948 -45.6910 -45.6910 -45.6816 -45.6816 -44.0414 -44.0414 -44.0378 -44.0378 -44.0293 -44.0293 -44.0257 -44.0257 -43.8829 -43.8829 -43.8671 -43.8671 -43.8515 -43.8515 -43.8438 -43.8438 -9.4971 -9.4971 -8.9221 -8.9221 -8.2529 -8.2529 -8.0452 -8.0452 -7.9950 -7.9950 -7.9172 -7.9172 -7.8032 -7.8032 -7.7680 -7.7680 2.3185 2.3185 2.6260 2.6260 3.8188 3.8188 4.2273 4.2273 4.2848 4.2848 4.4345 4.4345 4.9230 4.9230 5.0536 5.0536 5.2968 5.2968 5.3871 5.3871 5.8235 5.8235 6.0129 6.0129 6.1467 6.1467 6.6927 6.6927 6.7557 6.7557 6.9506 6.9506 7.2107 7.2107 7.2782 7.2782 7.3309 7.3309 7.4291 7.4291 7.6493 7.6493 8.0098 8.0098 8.1426 8.1426 8.2339 8.2339 10.1061 10.1061 10.4594 10.4594 10.5773 10.5773 10.6042 10.6042 10.9104 10.9104 10.9934 10.9934 11.1326 11.1326 11.1931 11.1931 11.4453 11.4453 11.4603 11.4603 11.5703 11.5703 11.6533 11.6533 11.8598 11.8598 11.9446 11.9446 11.9901 11.9901 12.0625 12.0625 12.0895 12.0895 12.3018 12.3018 12.3258 12.3258 12.4390 12.4390 15.9948 15.9948 17.2272 17.2272 17.9368 17.9368 18.1412 18.1412 18.1531 18.1531 18.9717 18.9717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.5805 0.5805 0.0467 0.0467 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 11002 PWs) bands (ev): -79.9931 -79.9931 -79.9906 -79.9906 -79.9886 -79.9886 -79.9886 -79.9886 -45.6963 -45.6963 -45.6945 -45.6945 -45.6898 -45.6898 -45.6830 -45.6830 -44.0415 -44.0415 -44.0342 -44.0342 -44.0329 -44.0329 -44.0255 -44.0255 -43.8812 -43.8812 -43.8637 -43.8637 -43.8570 -43.8570 -43.8436 -43.8436 -9.3594 -9.3594 -9.0271 -9.0271 -8.3536 -8.3536 -8.0406 -8.0406 -7.9988 -7.9988 -7.8525 -7.8525 -7.8401 -7.8401 -7.7599 -7.7599 2.5908 2.5908 2.6464 2.6464 3.9488 3.9488 4.2189 4.2189 4.3255 4.3255 4.6610 4.6610 4.8522 4.8522 4.8872 4.8872 5.3221 5.3221 5.4398 5.4398 5.6173 5.6173 6.1737 6.1737 6.2395 6.2395 6.3910 6.3910 6.5388 6.5388 6.7218 6.7218 7.1954 7.1954 7.2528 7.2528 7.3006 7.3006 7.4281 7.4281 7.4697 7.4697 8.0336 8.0336 8.0894 8.0894 8.3097 8.3097 10.2943 10.2943 10.5469 10.5469 10.6183 10.6183 10.7713 10.7713 10.8569 10.8569 10.9182 10.9182 11.1168 11.1168 11.2224 11.2224 11.2676 11.2676 11.4626 11.4626 11.5669 11.5669 11.6754 11.6754 11.8731 11.8731 11.9723 11.9723 11.9910 11.9910 12.0530 12.0530 12.1263 12.1263 12.1459 12.1459 12.2106 12.2106 12.2975 12.2975 16.7169 16.7169 17.0709 17.0709 18.1428 18.1428 18.3739 18.3739 18.3870 18.3870 18.9705 18.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.1530 0.1530 0.0439 0.0439 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 10989 PWs) bands (ev): -79.9942 -79.9942 -79.9892 -79.9892 -79.9887 -79.9887 -79.9882 -79.9882 -45.6964 -45.6964 -45.6948 -45.6948 -45.6917 -45.6917 -45.6806 -45.6806 -44.0419 -44.0419 -44.0386 -44.0386 -44.0286 -44.0286 -44.0251 -44.0251 -43.8849 -43.8849 -43.8672 -43.8672 -43.8501 -43.8501 -43.8428 -43.8428 -9.5797 -9.5797 -8.8650 -8.8650 -8.2377 -8.2377 -8.0510 -8.0510 -7.9255 -7.9255 -7.9204 -7.9204 -7.7992 -7.7992 -7.7889 -7.7889 2.1457 2.1457 2.5531 2.5531 3.8668 3.8668 3.9247 3.9247 4.1292 4.1292 4.5785 4.5785 4.9905 4.9905 5.1501 5.1501 5.2714 5.2714 5.3449 5.3449 5.7831 5.7831 6.0821 6.0821 6.0896 6.0896 6.8423 6.8423 6.8501 6.8501 7.1964 7.1964 7.2173 7.2173 7.2594 7.2594 7.3825 7.3825 7.4604 7.4604 7.7944 7.7944 7.9757 7.9757 8.1541 8.1541 8.3787 8.3787 10.0350 10.0350 10.3971 10.3971 10.4268 10.4268 10.7096 10.7096 10.7782 10.7782 10.9068 10.9068 11.1164 11.1164 11.4121 11.4121 11.4439 11.4439 11.4641 11.4641 11.5556 11.5556 11.6699 11.6699 11.9434 11.9434 12.0477 12.0477 12.0594 12.0594 12.2227 12.2227 12.2610 12.2610 12.2734 12.2734 12.3075 12.3075 12.3171 12.3171 15.5505 15.5505 17.0786 17.0786 17.8005 17.8005 17.8493 17.8493 17.8550 17.8550 18.7494 18.7494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6032 0.6032 0.0007 0.0007 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 11033 PWs) bands (ev): -79.9943 -79.9943 -79.9903 -79.9903 -79.9888 -79.9888 -79.9888 -79.9888 -45.6966 -45.6966 -45.6945 -45.6945 -45.6914 -45.6914 -45.6815 -45.6815 -44.0423 -44.0423 -44.0364 -44.0364 -44.0309 -44.0309 -44.0249 -44.0249 -43.8840 -43.8840 -43.8646 -43.8646 -43.8547 -43.8547 -43.8422 -43.8422 -9.4867 -9.4867 -8.9600 -8.9600 -8.2984 -8.2984 -7.9571 -7.9571 -7.9527 -7.9527 -7.8953 -7.8953 -7.8919 -7.8919 -7.7491 -7.7491 2.3214 2.3214 2.5476 2.5476 4.1556 4.1556 4.1565 4.1565 4.1575 4.1575 4.4724 4.4724 4.8263 4.8263 4.8277 4.8277 5.3200 5.3200 5.3281 5.3281 5.8079 5.8079 6.1539 6.1539 6.1608 6.1608 6.7758 6.7758 6.7819 6.7819 6.8139 6.8139 7.1627 7.1627 7.2168 7.2168 7.2186 7.2186 7.4899 7.4899 7.5105 7.5105 8.2857 8.2857 8.3507 8.3507 8.3605 8.3605 10.1256 10.1256 10.4598 10.4598 10.4607 10.4607 10.7898 10.7898 10.8585 10.8585 10.9231 10.9231 11.0895 11.0895 11.1815 11.1815 11.2184 11.2184 11.5048 11.5048 11.6376 11.6376 11.7167 11.7167 11.9762 11.9762 11.9898 11.9898 12.0432 12.0432 12.1540 12.1540 12.1641 12.1641 12.2831 12.2831 12.2976 12.2976 12.3278 12.3278 15.9462 15.9462 16.9129 16.9129 17.9932 17.9932 18.0179 18.0179 18.0199 18.0199 19.0541 19.0541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1197 0.1197 0.0475 0.0475 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 11007 PWs) bands (ev): -79.9936 -79.9936 -79.9902 -79.9902 -79.9887 -79.9887 -79.9886 -79.9886 -45.6963 -45.6963 -45.6948 -45.6948 -45.6910 -45.6910 -45.6816 -45.6816 -44.0414 -44.0414 -44.0379 -44.0379 -44.0293 -44.0293 -44.0257 -44.0257 -43.8829 -43.8829 -43.8671 -43.8671 -43.8516 -43.8516 -43.8438 -43.8438 -9.4971 -9.4971 -8.9221 -8.9221 -8.2529 -8.2529 -8.0452 -8.0452 -7.9949 -7.9949 -7.9172 -7.9172 -7.8032 -7.8032 -7.7680 -7.7680 2.3185 2.3185 2.6260 2.6260 3.8188 3.8188 4.2273 4.2273 4.2847 4.2847 4.4344 4.4344 4.9230 4.9230 5.0536 5.0536 5.2968 5.2968 5.3871 5.3871 5.8235 5.8235 6.0129 6.0129 6.1467 6.1467 6.6927 6.6927 6.7557 6.7557 6.9507 6.9507 7.2108 7.2108 7.2782 7.2782 7.3309 7.3309 7.4291 7.4291 7.6493 7.6493 8.0098 8.0098 8.1426 8.1426 8.2339 8.2339 10.1061 10.1061 10.4594 10.4594 10.5773 10.5773 10.6042 10.6042 10.9104 10.9104 10.9934 10.9934 11.1326 11.1326 11.1931 11.1931 11.4453 11.4453 11.4603 11.4603 11.5703 11.5703 11.6533 11.6533 11.8598 11.8598 11.9446 11.9446 11.9900 11.9900 12.0625 12.0625 12.0896 12.0896 12.3018 12.3018 12.3258 12.3258 12.4390 12.4390 15.9948 15.9948 17.2272 17.2272 17.9368 17.9368 18.1412 18.1412 18.1531 18.1531 18.9717 18.9717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.5806 0.5806 0.0468 0.0468 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 10982 PWs) bands (ev): -79.9927 -79.9927 -79.9901 -79.9901 -79.9887 -79.9887 -79.9887 -79.9887 -45.6957 -45.6957 -45.6952 -45.6952 -45.6888 -45.6888 -45.6836 -45.6836 -44.0389 -44.0389 -44.0389 -44.0389 -44.0281 -44.0281 -44.0281 -44.0281 -43.8782 -43.8782 -43.8698 -43.8698 -43.8496 -43.8496 -43.8479 -43.8479 -9.3645 -9.3645 -9.0166 -9.0166 -8.1220 -8.1220 -8.0919 -8.0919 -8.0907 -8.0907 -8.0431 -8.0431 -7.7601 -7.7601 -7.7589 -7.7589 2.5702 2.5702 2.7772 2.7772 3.7739 3.7739 4.2265 4.2265 4.4824 4.4824 4.4842 4.4842 4.9361 4.9361 4.9404 4.9404 5.5798 5.5798 5.7214 5.7214 5.7570 5.7570 5.7631 5.7631 6.2098 6.2098 6.3769 6.3769 6.4602 6.4602 6.7567 6.7567 7.1860 7.1860 7.1874 7.1874 7.4459 7.4459 7.5073 7.5073 7.6720 7.6720 7.6873 7.6873 8.0032 8.0032 8.0217 8.0217 10.1391 10.1391 10.4000 10.4000 10.7040 10.7040 10.8152 10.8152 11.0697 11.0697 11.1462 11.1462 11.1587 11.1587 11.1796 11.1796 11.2925 11.2925 11.3697 11.3697 11.5831 11.5831 11.5946 11.5946 11.6227 11.6227 11.6710 11.6710 11.8000 11.8000 11.8066 11.8066 12.1473 12.1473 12.2893 12.2893 12.4934 12.4934 12.4947 12.4947 16.6679 16.6679 17.4548 17.4548 18.4030 18.4030 18.5888 18.5888 18.5934 18.5934 18.9564 18.9564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.6532 ( 11028 PWs) bands (ev): -79.9921 -79.9921 -79.9915 -79.9915 -79.9893 -79.9893 -79.9891 -79.9891 -45.6961 -45.6961 -45.6951 -45.6951 -45.6873 -45.6873 -45.6854 -45.6854 -44.0401 -44.0401 -44.0358 -44.0358 -44.0315 -44.0315 -44.0269 -44.0269 -43.8771 -43.8771 -43.8684 -43.8684 -43.8543 -43.8543 -43.8463 -43.8463 -9.2077 -9.2077 -9.1355 -9.1355 -8.3088 -8.3088 -8.0941 -8.0941 -8.0739 -8.0739 -7.9059 -7.9059 -7.7788 -7.7788 -7.7619 -7.7619 2.7636 2.7636 2.8377 2.8377 3.7869 3.7869 3.9896 3.9896 4.5390 4.5390 4.8161 4.8161 4.9107 4.9107 5.0129 5.0129 5.4201 5.4201 5.5836 5.5836 5.8918 5.8918 5.9309 5.9309 6.1630 6.1630 6.1817 6.1817 6.3221 6.3221 6.5120 6.5120 7.2657 7.2657 7.3398 7.3398 7.3786 7.3786 7.3903 7.3903 7.5428 7.5428 7.7387 7.7387 7.8305 7.8305 8.0949 8.0949 10.3401 10.3401 10.4229 10.4229 10.8065 10.8065 10.8935 10.8935 10.9103 10.9103 10.9985 10.9985 11.2276 11.2276 11.2638 11.2638 11.3140 11.3140 11.3662 11.3662 11.4868 11.4868 11.6246 11.6246 11.6876 11.6876 11.7242 11.7242 11.7730 11.7730 11.7837 11.7837 12.1526 12.1526 12.1892 12.1892 12.3189 12.3189 12.4379 12.4379 17.3965 17.3965 17.4610 17.4610 17.9740 17.9740 18.7473 18.7473 18.7859 18.7859 19.0108 19.0108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.4082 ( 11002 PWs) bands (ev): -79.9931 -79.9931 -79.9906 -79.9906 -79.9886 -79.9886 -79.9886 -79.9886 -45.6963 -45.6963 -45.6945 -45.6945 -45.6899 -45.6899 -45.6829 -45.6829 -44.0415 -44.0415 -44.0342 -44.0342 -44.0329 -44.0329 -44.0255 -44.0255 -43.8812 -43.8812 -43.8637 -43.8637 -43.8570 -43.8570 -43.8436 -43.8436 -9.3594 -9.3594 -9.0271 -9.0271 -8.3536 -8.3536 -8.0406 -8.0406 -7.9988 -7.9988 -7.8525 -7.8525 -7.8401 -7.8401 -7.7599 -7.7599 2.5908 2.5908 2.6464 2.6464 3.9488 3.9488 4.2189 4.2189 4.3255 4.3255 4.6610 4.6610 4.8522 4.8522 4.8872 4.8872 5.3220 5.3220 5.4398 5.4398 5.6173 5.6173 6.1737 6.1737 6.2395 6.2395 6.3910 6.3910 6.5388 6.5388 6.7218 6.7218 7.1954 7.1954 7.2528 7.2528 7.3006 7.3006 7.4281 7.4281 7.4697 7.4697 8.0336 8.0336 8.0894 8.0894 8.3097 8.3097 10.2943 10.2943 10.5469 10.5469 10.6183 10.6183 10.7713 10.7713 10.8569 10.8569 10.9182 10.9182 11.1168 11.1168 11.2224 11.2224 11.2676 11.2676 11.4626 11.4626 11.5669 11.5669 11.6754 11.6754 11.8731 11.8731 11.9723 11.9723 11.9909 11.9909 12.0530 12.0530 12.1263 12.1263 12.1460 12.1460 12.2106 12.2106 12.2975 12.2975 16.7169 16.7169 17.0709 17.0709 18.1428 18.1428 18.3739 18.3739 18.3870 18.3870 18.9705 18.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.1533 0.1533 0.0440 0.0440 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 11007 PWs) bands (ev): -79.9936 -79.9936 -79.9902 -79.9902 -79.9887 -79.9887 -79.9886 -79.9886 -45.6963 -45.6963 -45.6948 -45.6948 -45.6910 -45.6910 -45.6816 -45.6816 -44.0414 -44.0414 -44.0379 -44.0379 -44.0293 -44.0293 -44.0257 -44.0257 -43.8829 -43.8829 -43.8671 -43.8671 -43.8516 -43.8516 -43.8438 -43.8438 -9.4971 -9.4971 -8.9221 -8.9221 -8.2529 -8.2529 -8.0452 -8.0452 -7.9949 -7.9949 -7.9172 -7.9172 -7.8031 -7.8031 -7.7681 -7.7681 2.3185 2.3185 2.6260 2.6260 3.8188 3.8188 4.2273 4.2273 4.2847 4.2847 4.4344 4.4344 4.9230 4.9230 5.0536 5.0536 5.2968 5.2968 5.3871 5.3871 5.8235 5.8235 6.0129 6.0129 6.1467 6.1467 6.6927 6.6927 6.7557 6.7557 6.9506 6.9506 7.2108 7.2108 7.2782 7.2782 7.3309 7.3309 7.4291 7.4291 7.6493 7.6493 8.0098 8.0098 8.1426 8.1426 8.2339 8.2339 10.1061 10.1061 10.4594 10.4594 10.5773 10.5773 10.6042 10.6042 10.9104 10.9104 10.9934 10.9934 11.1326 11.1326 11.1931 11.1931 11.4453 11.4453 11.4603 11.4603 11.5703 11.5703 11.6533 11.6533 11.8597 11.8597 11.9446 11.9446 11.9901 11.9901 12.0625 12.0625 12.0896 12.0896 12.3018 12.3018 12.3258 12.3258 12.4390 12.4390 15.9948 15.9948 17.2272 17.2272 17.9368 17.9368 18.1412 18.1412 18.1531 18.1531 18.9717 18.9717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.5802 0.5802 0.0467 0.0467 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 10989 PWs) bands (ev): -79.9942 -79.9942 -79.9892 -79.9892 -79.9887 -79.9887 -79.9881 -79.9881 -45.6964 -45.6964 -45.6948 -45.6948 -45.6917 -45.6917 -45.6806 -45.6806 -44.0419 -44.0419 -44.0386 -44.0386 -44.0286 -44.0286 -44.0251 -44.0251 -43.8848 -43.8848 -43.8672 -43.8672 -43.8501 -43.8501 -43.8428 -43.8428 -9.5797 -9.5797 -8.8650 -8.8650 -8.2378 -8.2378 -8.0510 -8.0510 -7.9255 -7.9255 -7.9204 -7.9204 -7.7992 -7.7992 -7.7889 -7.7889 2.1457 2.1457 2.5531 2.5531 3.8668 3.8668 3.9247 3.9247 4.1292 4.1292 4.5785 4.5785 4.9905 4.9905 5.1501 5.1501 5.2714 5.2714 5.3449 5.3449 5.7831 5.7831 6.0821 6.0821 6.0896 6.0896 6.8423 6.8423 6.8501 6.8501 7.1963 7.1963 7.2173 7.2173 7.2594 7.2594 7.3825 7.3825 7.4604 7.4604 7.7945 7.7945 7.9757 7.9757 8.1541 8.1541 8.3787 8.3787 10.0350 10.0350 10.3971 10.3971 10.4268 10.4268 10.7096 10.7096 10.7782 10.7782 10.9068 10.9068 11.1164 11.1164 11.4121 11.4121 11.4439 11.4439 11.4641 11.4641 11.5556 11.5556 11.6699 11.6699 11.9433 11.9433 12.0477 12.0477 12.0594 12.0594 12.2227 12.2227 12.2610 12.2610 12.2734 12.2734 12.3076 12.3076 12.3171 12.3171 15.5505 15.5505 17.0786 17.0786 17.8005 17.8005 17.8493 17.8493 17.8550 17.8550 18.7494 18.7494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6034 0.6034 0.0007 0.0007 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 10972 PWs) bands (ev): -79.9923 -79.9923 -79.9909 -79.9909 -79.9883 -79.9883 -79.9883 -79.9883 -45.6960 -45.6960 -45.6947 -45.6947 -45.6886 -45.6886 -45.6840 -45.6840 -44.0406 -44.0406 -44.0352 -44.0352 -44.0318 -44.0318 -44.0262 -44.0262 -43.8789 -43.8789 -43.8663 -43.8663 -43.8552 -43.8552 -43.8451 -43.8451 -9.3015 -9.3015 -9.0485 -9.0485 -8.3191 -8.3191 -8.1805 -8.1805 -7.9373 -7.9373 -7.8967 -7.8967 -7.7864 -7.7864 -7.7831 -7.7831 2.6993 2.6993 2.7583 2.7583 3.8903 3.8903 3.9518 3.9518 4.5590 4.5590 4.7914 4.7914 4.8259 4.8259 4.9862 4.9862 5.3995 5.3995 5.5656 5.5656 5.6291 5.6291 6.1091 6.1091 6.1212 6.1212 6.2671 6.2671 6.4600 6.4600 6.6199 6.6199 7.2721 7.2721 7.2812 7.2812 7.3673 7.3673 7.3745 7.3745 7.6432 7.6432 7.7629 7.7629 7.9363 7.9363 8.0924 8.0924 10.3576 10.3576 10.5882 10.5882 10.6179 10.6179 10.7883 10.7883 10.8301 10.8301 11.0489 11.0489 11.2015 11.2015 11.2224 11.2224 11.3455 11.3455 11.4418 11.4418 11.5235 11.5235 11.5956 11.5956 11.7761 11.7761 11.8303 11.8303 11.8807 11.8807 11.9055 11.9055 12.1651 12.1651 12.1798 12.1798 12.2807 12.2807 12.2868 12.2868 16.9693 16.9693 17.5983 17.5983 18.1556 18.1556 18.1945 18.1945 18.7337 18.7337 18.9917 18.9917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9935 0.9935 0.9607 0.9607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 11002 PWs) bands (ev): -79.9931 -79.9931 -79.9907 -79.9907 -79.9886 -79.9886 -79.9886 -79.9886 -45.6963 -45.6963 -45.6945 -45.6945 -45.6899 -45.6899 -45.6829 -45.6829 -44.0415 -44.0415 -44.0342 -44.0342 -44.0329 -44.0329 -44.0255 -44.0255 -43.8812 -43.8812 -43.8637 -43.8637 -43.8570 -43.8570 -43.8436 -43.8436 -9.3594 -9.3594 -9.0270 -9.0270 -8.3536 -8.3536 -8.0406 -8.0406 -7.9987 -7.9987 -7.8525 -7.8525 -7.8401 -7.8401 -7.7599 -7.7599 2.5908 2.5908 2.6464 2.6464 3.9488 3.9488 4.2189 4.2189 4.3255 4.3255 4.6610 4.6610 4.8522 4.8522 4.8872 4.8872 5.3220 5.3220 5.4398 5.4398 5.6173 5.6173 6.1737 6.1737 6.2395 6.2395 6.3910 6.3910 6.5389 6.5389 6.7218 6.7218 7.1954 7.1954 7.2528 7.2528 7.3006 7.3006 7.4281 7.4281 7.4697 7.4697 8.0336 8.0336 8.0894 8.0894 8.3097 8.3097 10.2943 10.2943 10.5469 10.5469 10.6183 10.6183 10.7713 10.7713 10.8569 10.8569 10.9182 10.9182 11.1168 11.1168 11.2224 11.2224 11.2676 11.2676 11.4626 11.4626 11.5669 11.5669 11.6754 11.6754 11.8731 11.8731 11.9723 11.9723 11.9910 11.9910 12.0530 12.0530 12.1263 12.1263 12.1459 12.1459 12.2107 12.2107 12.2975 12.2975 16.7169 16.7169 17.0709 17.0709 18.1428 18.1428 18.3739 18.3739 18.3870 18.3870 18.9705 18.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.1530 0.1530 0.0439 0.0439 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 10972 PWs) bands (ev): -79.9923 -79.9923 -79.9909 -79.9909 -79.9883 -79.9883 -79.9883 -79.9883 -45.6960 -45.6960 -45.6947 -45.6947 -45.6886 -45.6886 -45.6840 -45.6840 -44.0406 -44.0406 -44.0352 -44.0352 -44.0318 -44.0318 -44.0262 -44.0262 -43.8789 -43.8789 -43.8663 -43.8663 -43.8552 -43.8552 -43.8451 -43.8451 -9.3015 -9.3015 -9.0485 -9.0485 -8.3191 -8.3191 -8.1805 -8.1805 -7.9373 -7.9373 -7.8967 -7.8967 -7.7865 -7.7865 -7.7831 -7.7831 2.6993 2.6993 2.7583 2.7583 3.8903 3.8903 3.9517 3.9517 4.5590 4.5590 4.7914 4.7914 4.8259 4.8259 4.9862 4.9862 5.3995 5.3995 5.5656 5.5656 5.6291 5.6291 6.1091 6.1091 6.1212 6.1212 6.2671 6.2671 6.4601 6.4601 6.6199 6.6199 7.2721 7.2721 7.2812 7.2812 7.3672 7.3672 7.3745 7.3745 7.6432 7.6432 7.7629 7.7629 7.9363 7.9363 8.0924 8.0924 10.3576 10.3576 10.5882 10.5882 10.6179 10.6179 10.7883 10.7883 10.8301 10.8301 11.0489 11.0489 11.2015 11.2015 11.2224 11.2224 11.3455 11.3455 11.4418 11.4418 11.5235 11.5235 11.5956 11.5956 11.7761 11.7761 11.8303 11.8303 11.8807 11.8807 11.9055 11.9055 12.1651 12.1651 12.1798 12.1798 12.2807 12.2807 12.2868 12.2868 16.9693 16.9693 17.5983 17.5983 18.1556 18.1556 18.1945 18.1945 18.7337 18.7337 18.9917 18.9917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9935 0.9935 0.9608 0.9608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 11028 PWs) bands (ev): -79.9921 -79.9921 -79.9915 -79.9915 -79.9893 -79.9893 -79.9891 -79.9891 -45.6961 -45.6961 -45.6951 -45.6951 -45.6874 -45.6874 -45.6854 -45.6854 -44.0401 -44.0401 -44.0358 -44.0358 -44.0315 -44.0315 -44.0269 -44.0269 -43.8771 -43.8771 -43.8684 -43.8684 -43.8543 -43.8543 -43.8463 -43.8463 -9.2078 -9.2078 -9.1355 -9.1355 -8.3088 -8.3088 -8.0941 -8.0941 -8.0739 -8.0739 -7.9059 -7.9059 -7.7787 -7.7787 -7.7620 -7.7620 2.7636 2.7636 2.8377 2.8377 3.7869 3.7869 3.9896 3.9896 4.5390 4.5390 4.8161 4.8161 4.9107 4.9107 5.0129 5.0129 5.4200 5.4200 5.5836 5.5836 5.8917 5.8917 5.9310 5.9310 6.1630 6.1630 6.1817 6.1817 6.3221 6.3221 6.5120 6.5120 7.2658 7.2658 7.3398 7.3398 7.3786 7.3786 7.3903 7.3903 7.5428 7.5428 7.7387 7.7387 7.8305 7.8305 8.0949 8.0949 10.3401 10.3401 10.4228 10.4228 10.8065 10.8065 10.8935 10.8935 10.9103 10.9103 10.9985 10.9985 11.2276 11.2276 11.2638 11.2638 11.3140 11.3140 11.3662 11.3662 11.4868 11.4868 11.6246 11.6246 11.6877 11.6877 11.7242 11.7242 11.7731 11.7731 11.7837 11.7837 12.1526 12.1526 12.1892 12.1892 12.3189 12.3189 12.4379 12.4379 17.3965 17.3965 17.4610 17.4610 17.9740 17.9740 18.7473 18.7473 18.7859 18.7859 19.0108 19.0108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 11.9490 ev ! total energy = -1406.36690432 Ry Harris-Foulkes estimate = -1406.36690433 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -846.46594655 Ry hartree contribution = 493.79759506 Ry xc contribution = -188.54775045 Ry ewald contribution = -865.14987180 Ry smearing contrib. (-TS) = -0.00093059 Ry convergence has been achieved in 20 iterations Writing output data file Co2SiO4.save init_run : 4.51s CPU 4.85s WALL ( 1 calls) electrons : 254.84s CPU 258.11s WALL ( 1 calls) Called by init_run: wfcinit : 4.08s CPU 4.30s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 219.34s CPU 221.92s WALL ( 20 calls) sum_band : 33.45s CPU 33.76s WALL ( 20 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 21 calls) v_h : 0.00s CPU 0.01s WALL ( 21 calls) v_xc : 0.10s CPU 0.11s WALL ( 21 calls) newd : 1.77s CPU 1.79s WALL ( 21 calls) mix_rho : 0.16s CPU 0.15s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.76s CPU 0.77s WALL ( 779 calls) cegterg : 209.86s CPU 211.50s WALL ( 380 calls) Called by sum_band: sum_band:bec : 1.46s CPU 1.47s WALL ( 380 calls) addusdens : 0.75s CPU 0.76s WALL ( 20 calls) Called by *egterg: h_psi : 139.01s CPU 140.19s WALL ( 1212 calls) s_psi : 10.55s CPU 10.49s WALL ( 1212 calls) g_psi : 0.32s CPU 0.29s WALL ( 813 calls) cdiaghg : 33.66s CPU 34.08s WALL ( 1193 calls) cegterg:over : 9.48s CPU 9.51s WALL ( 813 calls) cegterg:upda : 7.36s CPU 7.43s WALL ( 813 calls) cegterg:last : 3.61s CPU 3.61s WALL ( 380 calls) cdiaghg:chol : 2.12s CPU 2.14s WALL ( 1193 calls) cdiaghg:inve : 1.69s CPU 1.63s WALL ( 1193 calls) cdiaghg:para : 2.84s CPU 2.90s WALL ( 2386 calls) Called by h_psi: h_psi:vloc : 113.42s CPU 114.56s WALL ( 1212 calls) h_psi:vnl : 24.77s CPU 24.87s WALL ( 1212 calls) add_vuspsi : 12.76s CPU 12.75s WALL ( 1212 calls) General routines calbec : 17.02s CPU 17.14s WALL ( 1592 calls) fft : 0.21s CPU 0.24s WALL ( 635 calls) ffts : 0.07s CPU 0.06s WALL ( 164 calls) fftw : 130.13s CPU 131.72s WALL ( 641780 calls) interpolate : 0.12s CPU 0.13s WALL ( 164 calls) Parallel routines fft_scatter : 40.24s CPU 41.18s WALL ( 642579 calls) PWSCF : 4m25.09s CPU 4m31.91s WALL This run was terminated on: 17:14: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=