Program PWSCF v.5.4.0 starts on 11Feb2017 at 4: 5:24 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 B.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 44 25 7 3158 1377 209 Max 45 26 8 3167 1406 222 Sum 1585 925 253 113807 50157 7603 bravais-lattice index = 14 lattice parameter (alat) = 8.4291 a.u. unit-cell volume = 1151.1434 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 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)= 8.429123 celldm(2)= 1.000000 celldm(3)= 2.219482 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 2.219482 ) 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 0.450556 ) 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 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) B 3.00 10.81100 B( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7398274 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7398274 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7398274 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7398274 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 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] Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1501852), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1501852), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1501852), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1501852), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1501852), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1501852), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1501852), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1501852), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1501852), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1501852), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.1501852), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.1501852), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.1501852), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.1501852), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.1501852), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 113807 G-vectors FFT dimensions: ( 50, 50, 108) Smooth grid: 50157 G-vectors FFT dimensions: ( 40, 40, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 364, 116) NL pseudopotentials 0.87 Mb ( 182, 312) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 3164) G-vector shells 0.01 Mb ( 1461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.58 Mb ( 364, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.10 Mb ( 312, 2, 116) Arrays for rho mixing 0.92 Mb ( 7500, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.99867, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 25.2 secs total energy = -449.76949708 Ry Harris-Foulkes estimate = -452.17014929 Ry estimated scf accuracy < 3.48989212 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 3.1 total cpu time spent up to now is 41.3 secs total energy = -450.69969984 Ry Harris-Foulkes estimate = -451.87784510 Ry estimated scf accuracy < 2.28093709 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-03, avg # of iterations = 1.1 total cpu time spent up to now is 51.3 secs total energy = -450.79683662 Ry Harris-Foulkes estimate = -450.93100851 Ry estimated scf accuracy < 0.22270801 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 4.2 total cpu time spent up to now is 71.0 secs total energy = -451.16490561 Ry Harris-Foulkes estimate = -451.33405105 Ry estimated scf accuracy < 0.48454961 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 1.0 total cpu time spent up to now is 81.2 secs total energy = -451.09900162 Ry Harris-Foulkes estimate = -451.18231048 Ry estimated scf accuracy < 0.15905190 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 3.4 total cpu time spent up to now is 98.0 secs total energy = -451.17607649 Ry Harris-Foulkes estimate = -451.19053429 Ry estimated scf accuracy < 0.02835896 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 1.8 total cpu time spent up to now is 108.6 secs total energy = -451.17727770 Ry Harris-Foulkes estimate = -451.17863782 Ry estimated scf accuracy < 0.00291599 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-06, avg # of iterations = 5.0 total cpu time spent up to now is 130.5 secs total energy = -451.18133392 Ry Harris-Foulkes estimate = -451.18260909 Ry estimated scf accuracy < 0.00271619 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 1.0 total cpu time spent up to now is 140.7 secs total energy = -451.18127922 Ry Harris-Foulkes estimate = -451.18152074 Ry estimated scf accuracy < 0.00042495 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-07, avg # of iterations = 3.6 total cpu time spent up to now is 157.9 secs total energy = -451.18171684 Ry Harris-Foulkes estimate = -451.18187575 Ry estimated scf accuracy < 0.00038805 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 168.1 secs total energy = -451.18167720 Ry Harris-Foulkes estimate = -451.18173510 Ry estimated scf accuracy < 0.00009673 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 3.0 total cpu time spent up to now is 184.5 secs total energy = -451.18175748 Ry Harris-Foulkes estimate = -451.18177106 Ry estimated scf accuracy < 0.00005823 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-08, avg # of iterations = 1.0 total cpu time spent up to now is 194.7 secs total energy = -451.18174205 Ry Harris-Foulkes estimate = -451.18175824 Ry estimated scf accuracy < 0.00003187 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-08, avg # of iterations = 3.1 total cpu time spent up to now is 209.5 secs total energy = -451.18175203 Ry Harris-Foulkes estimate = -451.18175263 Ry estimated scf accuracy < 0.00000092 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-10, avg # of iterations = 3.9 total cpu time spent up to now is 228.0 secs total energy = -451.18175252 Ry Harris-Foulkes estimate = -451.18175258 Ry estimated scf accuracy < 0.00000013 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 1.7 total cpu time spent up to now is 238.8 secs total energy = -451.18175251 Ry Harris-Foulkes estimate = -451.18175253 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 4.0 total cpu time spent up to now is 257.1 secs total energy = -451.18175254 Ry Harris-Foulkes estimate = -451.18175257 Ry estimated scf accuracy < 0.00000009 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 1.0 total cpu time spent up to now is 267.1 secs total energy = -451.18175254 Ry Harris-Foulkes estimate = -451.18175254 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 279.4 secs total energy = -451.18175253 Ry Harris-Foulkes estimate = -451.18175254 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-11, avg # of iterations = 4.8 total cpu time spent up to now is 297.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6263 PWs) bands (ev): -17.1574 -17.1574 -16.5556 -16.5556 -16.5555 -16.5555 -14.6834 -14.6834 -14.6833 -14.6833 -13.7281 -13.7281 -13.6705 -13.6705 -13.6683 -13.6683 -13.6463 -13.6463 -13.6442 -13.6442 -13.6441 -13.6441 -13.6223 -13.6223 -7.0408 -7.0408 -5.6274 -5.6274 -5.6273 -5.6273 -3.4460 -3.4460 -3.4456 -3.4456 -2.8966 -2.8966 -2.8917 -2.8917 -2.6727 -2.6727 -2.6067 -2.6067 -2.3374 -2.3374 -2.3321 -2.3321 -1.5036 -1.5036 0.7220 0.7220 0.7221 0.7221 1.0891 1.0891 1.1372 1.1372 1.2492 1.2492 1.2646 1.2646 1.2674 1.2674 1.9172 1.9172 1.9202 1.9202 2.4496 2.4496 2.4651 2.4651 2.8244 2.8244 2.9053 2.9053 2.9923 2.9923 2.9972 2.9972 3.1783 3.1783 3.2149 3.2149 3.2246 3.2246 3.3628 3.3628 4.0605 4.0605 4.0688 4.0688 4.1844 4.1844 4.1946 4.1946 4.4502 4.4502 12.0534 12.0534 12.8176 12.8176 13.1911 13.1911 13.2053 13.2053 13.8769 13.8769 13.8908 13.8908 14.1505 14.1505 14.1539 14.1539 14.5226 14.5226 14.5281 14.5281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1502 ( 6269 PWs) bands (ev): -17.0845 -17.0844 -16.8736 -16.8736 -16.2326 -16.2325 -15.0975 -15.0974 -14.2159 -14.2159 -13.8614 -13.8612 -13.6749 -13.6737 -13.6599 -13.6581 -13.6550 -13.6537 -13.6487 -13.6475 -13.6351 -13.6335 -13.6267 -13.6257 -6.8545 -6.8544 -6.3451 -6.3450 -4.8412 -4.8411 -4.0458 -4.0457 -3.0361 -3.0341 -2.8440 -2.8391 -2.7977 -2.7972 -2.7966 -2.7922 -2.6385 -2.6383 -2.6219 -2.6170 -1.9849 -1.9802 -1.6530 -1.6499 0.6108 0.6115 0.8582 0.8596 0.9724 0.9728 1.1065 1.1076 1.1530 1.1543 1.2983 1.2989 1.4487 1.4564 1.8433 1.8532 2.2218 2.2239 2.3677 2.3688 2.7162 2.7214 2.7939 2.7949 2.8227 2.8424 2.8594 2.8623 2.9090 2.9092 3.0673 3.0881 3.1110 3.1208 3.2348 3.2462 3.4565 3.4597 3.7161 3.7215 4.2236 4.2300 4.3188 4.3249 4.3307 4.3369 4.3808 4.3832 12.3407 12.3412 12.9336 12.9407 12.9905 12.9933 13.0264 13.0280 13.3545 13.3602 13.5144 13.5202 14.4831 14.4899 14.6209 14.6257 14.7108 14.7174 14.8886 14.8945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6278 PWs) bands (ev): -17.0947 -17.0947 -16.5322 -16.5321 -16.4987 -16.4986 -14.7424 -14.7416 -14.6717 -14.6701 -13.7902 -13.7900 -13.7465 -13.7443 -13.7154 -13.7134 -13.6887 -13.6852 -13.6699 -13.6689 -13.6508 -13.6497 -13.6195 -13.6182 -6.8707 -6.8705 -5.6637 -5.6628 -5.4949 -5.4945 -3.6101 -3.6079 -3.4966 -3.4926 -2.7840 -2.7820 -2.7510 -2.7492 -2.6781 -2.6752 -2.6030 -2.6026 -2.3956 -2.3946 -2.2112 -2.2074 -1.5279 -1.5274 0.5553 0.5643 0.7593 0.7604 1.0658 1.0686 1.0770 1.0815 1.1451 1.1480 1.1929 1.1969 1.4627 1.4705 1.8513 1.8578 1.9044 1.9081 2.5084 2.5188 2.5807 2.5906 2.8419 2.8444 2.9125 2.9141 2.9353 2.9391 2.9850 2.9894 3.1084 3.1142 3.1322 3.1424 3.2543 3.2663 3.3870 3.3948 4.0016 4.0051 4.0249 4.0291 4.2150 4.2211 4.2436 4.2502 4.4228 4.4241 12.3104 12.3104 12.9242 12.9247 13.2325 13.2406 13.2489 13.2574 13.7710 13.7817 13.8042 13.8143 14.2794 14.2894 14.3738 14.3785 14.4409 14.4434 14.5424 14.5477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1502 ( 6247 PWs) bands (ev): -17.0239 -17.0239 -16.8208 -16.8207 -16.2114 -16.2114 -15.0866 -15.0863 -14.2728 -14.2724 -13.9563 -13.9558 -13.7222 -13.7202 -13.7106 -13.7099 -13.6782 -13.6752 -13.6663 -13.6654 -13.6391 -13.6376 -13.6326 -13.6297 -6.7059 -6.7057 -6.2457 -6.2454 -4.8362 -4.8359 -4.0980 -4.0963 -3.1796 -3.1756 -2.8917 -2.8877 -2.7677 -2.7634 -2.6766 -2.6734 -2.6076 -2.6047 -2.4308 -2.4273 -2.0067 -2.0024 -1.6624 -1.6598 0.4912 0.4981 0.6975 0.7005 0.9642 0.9666 1.1162 1.1165 1.2122 1.2157 1.3426 1.3462 1.5808 1.5900 1.7485 1.7536 2.1334 2.1356 2.3816 2.3856 2.6450 2.6455 2.7621 2.7671 2.8436 2.8482 2.8732 2.8837 2.9572 2.9691 3.0688 3.0800 3.1897 3.1963 3.2436 3.2479 3.4535 3.4621 3.6730 3.6785 4.1718 4.1761 4.2133 4.2198 4.3834 4.3921 4.4414 4.4483 12.5508 12.5515 12.9962 13.0014 13.0170 13.0248 13.1358 13.1394 13.5352 13.5462 13.6489 13.6564 14.2727 14.2811 14.4385 14.4464 14.6844 14.6896 14.8932 14.8983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6276 PWs) bands (ev): -16.9179 -16.9178 -16.4734 -16.4733 -16.3478 -16.3478 -14.9145 -14.9133 -14.6402 -14.6377 -14.1400 -14.1397 -13.8018 -13.7988 -13.7850 -13.7839 -13.7289 -13.7243 -13.7207 -13.7189 -13.6668 -13.6650 -13.6419 -13.6393 -6.4341 -6.4338 -5.7465 -5.7452 -5.1759 -5.1753 -3.9194 -3.9174 -3.5441 -3.5404 -2.7174 -2.7139 -2.6868 -2.6854 -2.6017 -2.5981 -2.4678 -2.4663 -2.4107 -2.4088 -1.8927 -1.8896 -1.6141 -1.6135 0.3910 0.4007 0.7163 0.7181 0.7406 0.7423 0.8936 0.8973 1.1514 1.1579 1.3490 1.3502 1.7231 1.7254 1.7513 1.7543 2.0194 2.0239 2.2942 2.2950 2.5554 2.5658 2.6003 2.6045 2.8715 2.8780 2.9143 2.9203 3.0667 3.0741 3.1434 3.1461 3.1889 3.1893 3.3753 3.3850 3.4763 3.4818 3.8403 3.8459 3.8982 3.9015 4.2519 4.2580 4.3604 4.3686 4.4103 4.4109 12.8994 12.8999 13.1945 13.1965 13.3714 13.3828 13.4171 13.4278 13.7298 13.7334 13.7886 13.7897 14.2118 14.2162 14.5705 14.5826 14.6451 14.6490 14.8665 14.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1502 ( 6259 PWs) bands (ev): -16.8544 -16.8544 -16.6796 -16.6794 -16.1618 -16.1618 -15.0762 -15.0758 -14.4206 -14.4190 -14.2596 -14.2584 -13.7940 -13.7927 -13.7743 -13.7726 -13.7243 -13.7205 -13.7184 -13.7161 -13.6607 -13.6588 -13.6538 -13.6507 -6.3327 -6.3321 -6.0285 -6.0278 -4.7947 -4.7944 -4.2348 -4.2327 -3.3207 -3.3171 -3.0277 -3.0232 -2.6787 -2.6756 -2.6184 -2.6163 -2.3069 -2.3064 -2.2510 -2.2493 -1.9537 -1.9499 -1.6728 -1.6714 0.3213 0.3300 0.4850 0.4880 0.9730 0.9788 1.1123 1.1167 1.2418 1.2427 1.2924 1.2972 1.5520 1.5541 1.7664 1.7731 2.0500 2.0551 2.2718 2.2794 2.5427 2.5476 2.6460 2.6530 2.8092 2.8117 2.9946 2.9970 3.0045 3.0068 3.1316 3.1323 3.2595 3.2654 3.3104 3.3189 3.4496 3.4568 3.6283 3.6363 4.0766 4.0818 4.2140 4.2190 4.3842 4.3928 4.4717 4.4797 13.0352 13.0366 13.1616 13.1705 13.2391 13.2459 13.3978 13.3998 13.8004 13.8107 13.8526 13.8574 14.1568 14.1646 14.3909 14.3993 14.7740 14.7776 14.8168 14.8290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 6292 PWs) bands (ev): -16.6725 -16.6724 -16.4112 -16.4111 -16.1900 -16.1900 -15.1008 -15.0998 -14.6085 -14.6062 -14.5573 -14.5562 -13.8744 -13.8722 -13.8260 -13.8256 -13.7544 -13.7504 -13.7496 -13.7481 -13.6873 -13.6857 -13.6810 -13.6786 -5.9179 -5.9171 -5.8218 -5.8207 -4.8686 -4.8685 -4.2420 -4.2404 -3.5430 -3.5410 -2.8175 -2.8156 -2.6609 -2.6587 -2.5162 -2.5133 -2.4730 -2.4699 -2.1288 -2.1280 -1.7632 -1.7629 -1.5261 -1.5250 0.3933 0.4021 0.4696 0.4717 0.5122 0.5138 0.9052 0.9129 1.1625 1.1646 1.5288 1.5343 1.6637 1.6664 1.7312 1.7323 1.9431 1.9466 2.1387 2.1421 2.3210 2.3242 2.6026 2.6107 2.7129 2.7184 2.8586 2.8644 3.1064 3.1116 3.2337 3.2386 3.3075 3.3111 3.4780 3.4789 3.5857 3.5874 3.6769 3.6805 3.8655 3.8700 4.2396 4.2448 4.4300 4.4326 4.4559 4.4576 13.3638 13.3670 13.4024 13.4047 13.6187 13.6304 13.7148 13.7198 13.8687 13.8765 14.0047 14.0117 14.2186 14.2292 14.6299 14.6424 14.7899 14.7916 15.1146 15.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1502 ( 6274 PWs) bands (ev): -16.6281 -16.6280 -16.5052 -16.5051 -16.1336 -16.1336 -15.1006 -15.0997 -14.6237 -14.6235 -14.5567 -14.5545 -13.8442 -13.8420 -13.8331 -13.8327 -13.7652 -13.7630 -13.7568 -13.7549 -13.6903 -13.6893 -13.6742 -13.6710 -5.9117 -5.9114 -5.8523 -5.8512 -4.7292 -4.7288 -4.3947 -4.3932 -3.3859 -3.3837 -3.1194 -3.1154 -2.6222 -2.6199 -2.5716 -2.5710 -2.2745 -2.2735 -2.0323 -2.0318 -1.7197 -1.7182 -1.6633 -1.6614 0.3076 0.3160 0.4119 0.4148 0.6956 0.6984 0.9066 0.9148 1.2482 1.2493 1.4204 1.4239 1.4921 1.4957 1.7616 1.7648 2.0745 2.0796 2.1582 2.1641 2.4279 2.4313 2.5228 2.5298 2.5856 2.5875 2.9467 2.9519 3.0997 3.1015 3.1772 3.1824 3.3354 3.3425 3.4705 3.4774 3.5024 3.5068 3.7086 3.7154 3.9937 3.9970 4.2352 4.2392 4.3671 4.3717 4.4635 4.4700 13.3391 13.3437 13.4146 13.4172 13.5885 13.5966 13.7850 13.7933 13.8971 13.9042 14.0425 14.0455 14.2963 14.3074 14.4370 14.4479 14.7008 14.7094 15.1696 15.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6274 PWs) bands (ev): -16.5164 -16.5164 -16.3847 -16.3847 -16.1565 -16.1565 -15.1232 -15.1232 -14.8139 -14.8139 -14.5861 -14.5861 -13.9089 -13.9089 -13.8350 -13.8350 -13.7591 -13.7591 -13.7544 -13.7544 -13.7065 -13.7065 -13.6933 -13.6933 -5.8573 -5.8573 -5.6322 -5.6322 -4.7651 -4.7651 -4.4096 -4.4096 -3.5319 -3.5319 -2.8570 -2.8570 -2.6177 -2.6177 -2.5429 -2.5429 -2.4230 -2.4230 -2.0231 -2.0231 -1.8524 -1.8524 -1.3516 -1.3516 0.4011 0.4011 0.4381 0.4381 0.5200 0.5200 0.8033 0.8033 1.0400 1.0400 1.4884 1.4884 1.7313 1.7313 1.7959 1.7959 1.9417 1.9417 2.1377 2.1377 2.2192 2.2192 2.5469 2.5469 2.5811 2.5811 2.9039 2.9039 3.0624 3.0624 3.2496 3.2496 3.3942 3.3942 3.4467 3.4467 3.5812 3.5812 3.7701 3.7701 3.8692 3.8692 4.2123 4.2123 4.4487 4.4487 4.4827 4.4827 13.4544 13.4544 13.4970 13.4970 13.8200 13.8200 13.8986 13.8986 13.9882 13.9882 14.1832 14.1832 14.3628 14.3628 14.4175 14.4175 14.9083 14.9083 15.1365 15.1365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1502 ( 6270 PWs) bands (ev): -16.5027 -16.5026 -16.4018 -16.4017 -16.1561 -16.1561 -15.1275 -15.1275 -14.7654 -14.7642 -14.6333 -14.6319 -13.8820 -13.8816 -13.8431 -13.8424 -13.7778 -13.7766 -13.7695 -13.7683 -13.6963 -13.6941 -13.6883 -13.6860 -5.8052 -5.8040 -5.6922 -5.6908 -4.7233 -4.7228 -4.4547 -4.4540 -3.4226 -3.4199 -3.1292 -3.1254 -2.6366 -2.6346 -2.5300 -2.5276 -2.2493 -2.2483 -1.9495 -1.9489 -1.7927 -1.7916 -1.4833 -1.4821 0.4250 0.4294 0.4937 0.5002 0.5139 0.5174 0.6820 0.6889 1.1676 1.1746 1.3934 1.4002 1.5804 1.5862 1.7387 1.7444 2.0618 2.0672 2.2304 2.2339 2.2783 2.2840 2.3643 2.3704 2.6466 2.6574 2.8084 2.8160 3.1464 3.1490 3.2306 3.2323 3.2734 3.2764 3.6752 3.6786 3.7082 3.7102 3.7421 3.7454 3.8693 3.8699 4.0958 4.0968 4.4233 4.4276 4.4557 4.4601 13.4748 13.4755 13.5464 13.5468 13.7859 13.7955 13.8174 13.8245 14.0626 14.0695 14.2010 14.2053 14.2726 14.2813 14.4546 14.4607 14.7788 14.7838 15.0918 15.0949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 6243 PWs) bands (ev): -16.9745 -16.9745 -16.4897 -16.4896 -16.3954 -16.3953 -14.8550 -14.8537 -14.6561 -14.6536 -14.0304 -14.0302 -13.7802 -13.7782 -13.7623 -13.7620 -13.7230 -13.7209 -13.6989 -13.6970 -13.6809 -13.6775 -13.6288 -13.6281 -6.5655 -6.5652 -5.7304 -5.7290 -5.2567 -5.2562 -3.8086 -3.8084 -3.5710 -3.5667 -2.7292 -2.7255 -2.7045 -2.7006 -2.5981 -2.5950 -2.5338 -2.5315 -2.3941 -2.3933 -2.0011 -1.9971 -1.5829 -1.5825 0.4389 0.4494 0.7683 0.7708 0.8059 0.8059 0.8830 0.8837 1.2133 1.2164 1.2949 1.2959 1.6352 1.6445 1.7423 1.7451 1.9969 1.9988 2.4074 2.4083 2.6295 2.6363 2.6502 2.6531 2.8683 2.8686 2.9620 2.9644 3.0246 3.0318 3.1207 3.1237 3.1392 3.1401 3.3596 3.3686 3.4248 3.4317 3.8710 3.8722 3.9785 3.9810 4.2498 4.2547 4.3232 4.3268 4.3925 4.3932 12.7293 12.7300 13.1148 13.1163 13.3250 13.3309 13.3797 13.3862 13.6821 13.6830 13.8127 13.8127 14.2790 14.2808 14.5146 14.5240 14.5393 14.5421 14.7417 14.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1502 ( 6262 PWs) bands (ev): -16.9090 -16.9089 -16.7221 -16.7220 -16.1773 -16.1772 -15.0707 -15.0706 -14.3989 -14.3976 -14.1406 -14.1396 -13.7716 -13.7704 -13.7597 -13.7579 -13.7136 -13.7126 -13.7060 -13.7048 -13.6636 -13.6617 -13.6403 -13.6389 -6.4412 -6.4407 -6.0923 -6.0915 -4.8101 -4.8100 -4.1733 -4.1719 -3.3246 -3.3203 -3.0078 -3.0039 -2.6830 -2.6789 -2.6279 -2.6259 -2.3930 -2.3908 -2.2846 -2.2833 -1.9479 -1.9442 -1.7048 -1.7028 0.3965 0.4043 0.5179 0.5223 0.9407 0.9436 1.1652 1.1677 1.2194 1.2244 1.3053 1.3086 1.6398 1.6475 1.6988 1.7001 2.0701 2.0729 2.2554 2.2600 2.5241 2.5281 2.7333 2.7408 2.8707 2.8760 2.9564 2.9632 3.0368 3.0431 3.1081 3.1122 3.2448 3.2489 3.2788 3.2851 3.4665 3.4748 3.5968 3.6033 4.1233 4.1272 4.1796 4.1855 4.3942 4.4023 4.4534 4.4626 12.8772 12.8791 13.1493 13.1556 13.1659 13.1710 13.3236 13.3303 13.6590 13.6655 13.8801 13.8822 14.2226 14.2246 14.2928 14.2983 14.6470 14.6524 14.9127 14.9208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 6265 PWs) bands (ev): -16.7580 -16.7579 -16.4257 -16.4255 -16.2381 -16.2381 -15.0390 -15.0375 -14.6370 -14.6341 -14.4060 -14.4055 -13.8355 -13.8331 -13.8107 -13.8096 -13.7560 -13.7525 -13.7479 -13.7463 -13.7062 -13.7034 -13.6593 -13.6578 -6.0710 -6.0705 -5.8224 -5.8210 -4.9006 -4.9001 -4.1015 -4.0999 -3.6190 -3.6156 -2.9573 -2.9556 -2.6609 -2.6573 -2.4672 -2.4646 -2.3632 -2.3624 -2.2510 -2.2500 -1.7313 -1.7280 -1.6324 -1.6301 0.4066 0.4167 0.5127 0.5133 0.6292 0.6310 0.8276 0.8340 1.2923 1.2959 1.5116 1.5153 1.5923 1.5938 1.7579 1.7635 1.8590 1.8621 2.1536 2.1574 2.5208 2.5245 2.6143 2.6217 2.7219 2.7260 2.9210 2.9230 3.0688 3.0708 3.2082 3.2140 3.2510 3.2550 3.4791 3.4823 3.5895 3.5943 3.7141 3.7194 3.8729 3.8776 4.2419 4.2473 4.3372 4.3390 4.4594 4.4628 13.2347 13.2385 13.3913 13.3944 13.5153 13.5213 13.6080 13.6150 13.8349 13.8371 13.8880 13.8911 14.2780 14.2867 14.5758 14.5902 14.6565 14.6599 15.1217 15.1277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1502 ( 6269 PWs) bands (ev): -16.7047 -16.7046 -16.5616 -16.5614 -16.1367 -16.1367 -15.0841 -15.0831 -14.5518 -14.5492 -14.4755 -14.4738 -13.8265 -13.8254 -13.8077 -13.8056 -13.7625 -13.7605 -13.7487 -13.7461 -13.6848 -13.6828 -13.6742 -13.6719 -6.0343 -6.0334 -5.9100 -5.9089 -4.7075 -4.7072 -4.3065 -4.3051 -3.4463 -3.4431 -3.1748 -3.1716 -2.6301 -2.6273 -2.5580 -2.5555 -2.2161 -2.2145 -2.1298 -2.1275 -1.7681 -1.7648 -1.6998 -1.6983 0.3204 0.3282 0.4011 0.4043 0.8821 0.8846 0.9567 0.9625 1.2778 1.2815 1.3025 1.3040 1.5665 1.5689 1.6975 1.6979 2.0476 2.0549 2.1229 2.1286 2.5078 2.5094 2.6198 2.6240 2.7194 2.7210 2.9644 2.9697 3.0375 3.0403 3.2145 3.2166 3.3349 3.3395 3.3849 3.3885 3.4419 3.4458 3.6764 3.6836 4.0590 4.0629 4.1861 4.1898 4.3949 4.4027 4.4305 4.4375 13.2830 13.2854 13.3355 13.3413 13.4737 13.4809 13.5980 13.6108 13.9015 13.9035 14.0469 14.0547 14.2211 14.2297 14.4214 14.4285 14.6628 14.6740 15.0097 15.0130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 6272 PWs) bands (ev): -16.5239 -16.5238 -16.3780 -16.3779 -16.1584 -16.1584 -15.1288 -15.1273 -14.7681 -14.7671 -14.6194 -14.6176 -13.8929 -13.8918 -13.8296 -13.8288 -13.7686 -13.7667 -13.7564 -13.7546 -13.7258 -13.7246 -13.6983 -13.6966 -5.8889 -5.8881 -5.5979 -5.5970 -4.6630 -4.6627 -4.3753 -4.3723 -3.6181 -3.6164 -3.1334 -3.1327 -2.5951 -2.5935 -2.3872 -2.3843 -2.3702 -2.3659 -2.0733 -2.0727 -1.8598 -1.8582 -1.3546 -1.3532 0.3561 0.3573 0.5175 0.5249 0.5668 0.5690 0.8259 0.8345 1.0502 1.0538 1.4255 1.4275 1.6607 1.6656 1.8441 1.8457 1.8827 1.8841 2.1784 2.1812 2.3030 2.3071 2.4820 2.4860 2.5373 2.5425 2.9525 2.9561 3.1078 3.1100 3.2386 3.2407 3.3616 3.3648 3.5002 3.5041 3.5837 3.5857 3.7912 3.7949 3.8480 3.8523 4.1980 4.2010 4.3398 4.3417 4.5140 4.5165 13.4861 13.4884 13.5466 13.5522 13.8212 13.8324 13.8632 13.8670 13.9909 13.9923 14.1355 14.1390 14.3049 14.3156 14.4531 14.4651 14.7963 14.7992 15.0976 15.1027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1502 ( 6266 PWs) bands (ev): -16.5013 -16.5012 -16.4114 -16.4112 -16.1499 -16.1498 -15.1237 -15.1220 -14.7559 -14.7538 -14.6368 -14.6346 -13.8619 -13.8607 -13.8459 -13.8443 -13.7922 -13.7895 -13.7701 -13.7695 -13.7042 -13.7036 -13.6962 -13.6947 -5.8232 -5.8219 -5.6791 -5.6778 -4.6266 -4.6260 -4.4017 -4.3987 -3.5124 -3.5101 -3.2961 -3.2932 -2.6110 -2.6088 -2.5107 -2.5087 -2.2043 -2.2021 -1.9858 -1.9828 -1.7576 -1.7567 -1.5092 -1.5072 0.3896 0.3913 0.4062 0.4121 0.6324 0.6347 0.8354 0.8428 1.1151 1.1212 1.3151 1.3182 1.7209 1.7240 1.7319 1.7339 1.9800 1.9863 2.1652 2.1697 2.3621 2.3670 2.4358 2.4385 2.5594 2.5673 2.9176 2.9225 3.0581 3.0600 3.2409 3.2443 3.2940 3.2968 3.5692 3.5740 3.6314 3.6349 3.7889 3.7941 3.9475 3.9491 4.1529 4.1558 4.3750 4.3814 4.4320 4.4368 13.4706 13.4737 13.5366 13.5397 13.8151 13.8249 13.9422 13.9439 13.9783 13.9862 14.1731 14.1793 14.2942 14.3045 14.4190 14.4231 14.6709 14.6778 15.0599 15.0639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6253 PWs) bands (ev): -16.5311 -16.5310 -16.3709 -16.3707 -16.1614 -16.1613 -15.1279 -15.1260 -14.7257 -14.7244 -14.6520 -14.6498 -13.8662 -13.8651 -13.8205 -13.8198 -13.7918 -13.7890 -13.7604 -13.7588 -13.7584 -13.7546 -13.6875 -13.6869 -5.9172 -5.9162 -5.5621 -5.5610 -4.5566 -4.5558 -4.3192 -4.3155 -3.7134 -3.7106 -3.3432 -3.3423 -2.5677 -2.5650 -2.3182 -2.3151 -2.3023 -2.3011 -2.1438 -2.1423 -1.8669 -1.8664 -1.3474 -1.3473 0.3511 0.3514 0.5450 0.5547 0.6652 0.6679 0.7760 0.7842 1.1253 1.1273 1.3493 1.3513 1.7165 1.7185 1.7782 1.7863 1.7926 1.7938 2.2638 2.2667 2.3587 2.3596 2.4437 2.4486 2.4846 2.4860 3.0433 3.0445 3.0625 3.0639 3.2649 3.2649 3.3353 3.3381 3.5332 3.5341 3.6815 3.6838 3.8024 3.8073 3.8081 3.8121 4.1914 4.1917 4.1947 4.2001 4.5422 4.5451 13.5218 13.5240 13.6424 13.6477 13.6707 13.6762 13.8748 13.8764 14.0608 14.0645 14.1386 14.1414 14.3433 14.3444 14.5158 14.5229 14.5307 14.5400 15.0682 15.0710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1502 ( 6274 PWs) bands (ev): -16.4997 -16.4995 -16.4209 -16.4207 -16.1435 -16.1434 -15.1253 -15.1233 -14.7087 -14.7060 -14.6712 -14.6683 -13.8522 -13.8504 -13.8383 -13.8347 -13.8044 -13.8033 -13.7751 -13.7726 -13.7228 -13.7213 -13.6941 -13.6921 -5.8415 -5.8402 -5.6654 -5.6642 -4.5156 -4.5145 -4.3207 -4.3175 -3.6400 -3.6369 -3.4533 -3.4509 -2.5953 -2.5930 -2.4701 -2.4675 -2.1705 -2.1696 -2.0269 -2.0262 -1.7770 -1.7758 -1.4852 -1.4835 0.3531 0.3552 0.4297 0.4345 0.7643 0.7666 0.9570 0.9630 0.9976 1.0016 1.2463 1.2493 1.6936 1.6963 1.7353 1.7378 1.9839 1.9892 2.2141 2.2190 2.3159 2.3169 2.3819 2.3841 2.7177 2.7210 2.9224 2.9257 3.0501 3.0540 3.2227 3.2233 3.2878 3.2895 3.5142 3.5184 3.6274 3.6301 3.8213 3.8242 4.0190 4.0211 4.1319 4.1329 4.2591 4.2658 4.4642 4.4699 13.4749 13.4780 13.5959 13.5992 13.7896 13.7993 13.8748 13.8846 14.0301 14.0352 14.2067 14.2155 14.2728 14.2796 14.4361 14.4420 14.5904 14.6012 14.9547 14.9592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 6235 PWs) bands (ev): -16.3623 -16.3622 -16.3471 -16.3470 -16.1986 -16.1986 -15.0876 -15.0853 -14.9349 -14.9331 -14.6646 -14.6635 -13.8879 -13.8877 -13.8236 -13.8216 -13.7931 -13.7915 -13.7886 -13.7878 -13.7433 -13.7432 -13.7149 -13.7146 -5.9538 -5.9533 -5.1912 -5.1895 -4.7033 -4.7018 -4.1748 -4.1728 -3.7374 -3.7365 -3.6043 -3.6038 -2.4788 -2.4781 -2.3378 -2.3372 -2.2481 -2.2472 -2.1207 -2.1203 -1.9465 -1.9457 -1.2069 -1.2062 0.3018 0.3019 0.6805 0.6867 0.7640 0.7647 0.8312 0.8313 0.8420 0.8464 1.1743 1.1747 1.7805 1.7811 1.8437 1.8458 2.0263 2.0283 2.1838 2.1845 2.2543 2.2545 2.3013 2.3020 2.3498 2.3499 3.0683 3.0707 3.1373 3.1398 3.2599 3.2613 3.4385 3.4398 3.5002 3.5019 3.6473 3.6486 3.8020 3.8045 3.9164 3.9174 4.1259 4.1274 4.1421 4.1447 4.5725 4.5739 13.6377 13.6405 13.7616 13.7652 13.9136 13.9146 13.9707 13.9717 14.1270 14.1306 14.2171 14.2183 14.2805 14.2829 14.4183 14.4234 14.6142 14.6145 15.0508 15.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1502 ( 6268 PWs) bands (ev): -16.3717 -16.3716 -16.3375 -16.3374 -16.1956 -16.1956 -15.1553 -15.1538 -14.8251 -14.8222 -14.7040 -14.7016 -13.8652 -13.8647 -13.8415 -13.8381 -13.8230 -13.8208 -13.7868 -13.7843 -13.7384 -13.7371 -13.7076 -13.7054 -5.8212 -5.8203 -5.4807 -5.4794 -4.4701 -4.4698 -4.2082 -4.2053 -3.7261 -3.7238 -3.6594 -3.6567 -2.5652 -2.5627 -2.4426 -2.4400 -2.1728 -2.1714 -2.0074 -2.0057 -1.7787 -1.7777 -1.3882 -1.3863 0.3408 0.3413 0.4956 0.4972 0.8041 0.8059 0.8474 0.8503 0.9731 0.9749 1.1319 1.1341 1.8309 1.8344 1.9054 1.9088 1.9304 1.9326 2.1192 2.1219 2.2043 2.2081 2.3115 2.3136 2.6232 2.6273 2.9156 2.9184 3.0876 3.0897 3.1880 3.1898 3.2596 3.2608 3.5659 3.5695 3.7850 3.7888 3.8921 3.8955 3.9621 3.9654 4.0962 4.1003 4.2162 4.2209 4.4578 4.4607 13.6262 13.6284 13.6888 13.6923 13.9308 13.9330 14.0136 14.0222 14.1631 14.1682 14.2166 14.2218 14.2865 14.2908 14.3977 14.4008 14.6332 14.6414 14.7713 14.7782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1502 ( 6247 PWs) bands (ev): -17.0242 -17.0241 -16.8202 -16.8201 -16.2122 -16.2121 -15.0842 -15.0838 -14.2842 -14.2836 -13.9408 -13.9403 -13.7202 -13.7184 -13.7043 -13.7021 -13.6822 -13.6815 -13.6755 -13.6737 -13.6495 -13.6472 -13.6227 -13.6220 -6.7043 -6.7041 -6.2476 -6.2472 -4.8386 -4.8383 -4.0917 -4.0902 -3.1874 -3.1832 -2.8933 -2.8890 -2.7735 -2.7697 -2.6654 -2.6637 -2.5993 -2.5958 -2.4482 -2.4446 -1.9785 -1.9742 -1.6821 -1.6791 0.5234 0.5288 0.6951 0.6998 0.9199 0.9213 1.1178 1.1200 1.2329 1.2351 1.3049 1.3090 1.5521 1.5608 1.8138 1.8186 2.1842 2.1885 2.3706 2.3763 2.5582 2.5613 2.7132 2.7199 2.8264 2.8329 2.9519 2.9570 3.0082 3.0178 3.0547 3.0650 3.1919 3.2013 3.2553 3.2603 3.4404 3.4444 3.6613 3.6673 4.1442 4.1488 4.2755 4.2819 4.3706 4.3755 4.4227 4.4319 12.5389 12.5399 13.0039 13.0047 13.0276 13.0327 13.1793 13.1857 13.4602 13.4712 13.6720 13.6787 14.2641 14.2734 14.4492 14.4495 14.6421 14.6488 15.0210 15.0319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1502 ( 6259 PWs) bands (ev): -16.8562 -16.8561 -16.6759 -16.6758 -16.1659 -16.1658 -15.0622 -15.0622 -14.4780 -14.4764 -14.2036 -14.2024 -13.7956 -13.7928 -13.7765 -13.7753 -13.7336 -13.7310 -13.7204 -13.7168 -13.6675 -13.6664 -13.6418 -13.6399 -6.3250 -6.3246 -6.0368 -6.0358 -4.8099 -4.8097 -4.2004 -4.1994 -3.3612 -3.3567 -3.0112 -3.0075 -2.6821 -2.6785 -2.6280 -2.6250 -2.2882 -2.2850 -2.2662 -2.2643 -1.8514 -1.8482 -1.7674 -1.7648 0.4006 0.4077 0.4618 0.4678 0.9747 0.9758 1.0952 1.1002 1.1865 1.1911 1.2482 1.2518 1.5967 1.6024 1.7811 1.7857 2.1078 2.1125 2.1401 2.1420 2.5406 2.5477 2.6435 2.6521 2.8247 2.8314 3.0047 3.0167 3.0567 3.0609 3.1257 3.1280 3.2512 3.2560 3.4247 3.4292 3.4668 3.4698 3.5593 3.5692 4.0718 4.0764 4.2135 4.2218 4.3071 4.3092 4.5070 4.5170 12.9954 12.9980 13.2183 13.2287 13.2601 13.2626 13.4737 13.4803 13.6359 13.6420 13.9285 13.9381 14.0665 14.0710 14.4674 14.4718 14.6349 14.6424 14.9482 14.9669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1502 ( 6274 PWs) bands (ev): -16.6308 -16.6307 -16.5003 -16.5001 -16.1371 -16.1370 -15.0965 -15.0957 -14.6369 -14.6345 -14.5458 -14.5437 -13.8660 -13.8641 -13.8176 -13.8163 -13.7649 -13.7627 -13.7569 -13.7548 -13.6861 -13.6848 -13.6743 -13.6713 -5.9002 -5.8993 -5.8651 -5.8638 -4.7482 -4.7476 -4.3558 -4.3540 -3.4367 -3.4328 -3.0893 -3.0863 -2.6737 -2.6717 -2.5391 -2.5357 -2.2216 -2.2207 -2.0161 -2.0152 -1.8640 -1.8628 -1.5716 -1.5708 0.3337 0.3396 0.4465 0.4534 0.7665 0.7713 0.9420 0.9493 1.1337 1.1351 1.3258 1.3317 1.3963 1.3993 1.7534 1.7567 2.1385 2.1451 2.2120 2.2144 2.3728 2.3737 2.5389 2.5502 2.6737 2.6826 2.8479 2.8595 3.1512 3.1531 3.2003 3.2053 3.2702 3.2718 3.5947 3.6003 3.6298 3.6364 3.6905 3.6939 3.9540 3.9589 4.0560 4.0597 4.3710 4.3742 4.5091 4.5177 13.3631 13.3678 13.5188 13.5208 13.5507 13.5648 13.7325 13.7407 13.8965 13.8989 13.9500 13.9567 14.2051 14.2083 14.6131 14.6234 14.7648 14.7753 15.0026 15.0071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1502 ( 6269 PWs) bands (ev): -16.7062 -16.7061 -16.5585 -16.5583 -16.1395 -16.1394 -15.0766 -15.0756 -14.5905 -14.5879 -14.4401 -14.4384 -13.8323 -13.8301 -13.8097 -13.8076 -13.7577 -13.7556 -13.7520 -13.7506 -13.6913 -13.6906 -13.6635 -13.6618 -6.0289 -6.0280 -5.9157 -5.9145 -4.7202 -4.7200 -4.2795 -4.2785 -3.4775 -3.4735 -3.1620 -3.1590 -2.6473 -2.6449 -2.5389 -2.5356 -2.2087 -2.2075 -2.1196 -2.1190 -1.8124 -1.8103 -1.6716 -1.6703 0.3518 0.3573 0.4054 0.4115 0.9075 0.9114 0.9769 0.9813 1.2190 1.2233 1.2841 1.2887 1.4970 1.5001 1.6976 1.6993 2.0354 2.0426 2.1661 2.1705 2.4941 2.4962 2.5848 2.5902 2.7957 2.7985 2.9428 2.9527 3.0811 3.0872 3.2112 3.2159 3.2548 3.2589 3.4507 3.4572 3.5248 3.5317 3.6535 3.6578 4.0542 4.0578 4.1311 4.1364 4.3194 4.3254 4.4986 4.5076 13.2660 13.2705 13.4176 13.4207 13.4758 13.4825 13.5597 13.5679 13.9165 13.9193 13.9633 13.9696 14.1976 14.1996 14.5220 14.5259 14.6615 14.6656 14.9452 14.9521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1502 ( 6266 PWs) bands (ev): -16.5013 -16.5012 -16.4116 -16.4114 -16.1492 -16.1492 -15.1303 -15.1287 -14.7226 -14.7206 -14.6629 -14.6612 -13.8776 -13.8764 -13.8339 -13.8322 -13.7854 -13.7830 -13.7767 -13.7760 -13.7078 -13.7065 -13.6901 -13.6882 -5.8248 -5.8235 -5.6790 -5.6776 -4.6275 -4.6266 -4.3915 -4.3882 -3.5366 -3.5332 -3.2835 -3.2804 -2.6235 -2.6213 -2.4940 -2.4912 -2.1937 -2.1919 -1.9771 -1.9742 -1.8188 -1.8174 -1.4681 -1.4666 0.3498 0.3530 0.4970 0.5020 0.6733 0.6762 0.7904 0.7951 1.0713 1.0745 1.3238 1.3303 1.5751 1.5792 1.7723 1.7755 2.0350 2.0366 2.2263 2.2275 2.3114 2.3143 2.3676 2.3720 2.7248 2.7338 2.8216 2.8263 3.1289 3.1312 3.1944 3.1969 3.2779 3.2800 3.5919 3.5950 3.7228 3.7261 3.8163 3.8202 3.8977 3.9002 4.0666 4.0684 4.3452 4.3499 4.4792 4.4854 13.4903 13.4930 13.5990 13.6041 13.7398 13.7511 13.8978 13.9012 14.0353 14.0421 14.1018 14.1099 14.2409 14.2465 14.4932 14.5030 14.7902 14.7991 14.9592 14.9610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1038 ev ! total energy = -451.18175254 Ry Harris-Foulkes estimate = -451.18175254 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -156.14915269 Ry hartree contribution = 134.97505058 Ry xc contribution = -113.88556195 Ry ewald contribution = -316.12208847 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file BPO4.save init_run : 10.43s CPU 5.48s WALL ( 1 calls) electrons : 463.56s CPU 290.59s WALL ( 1 calls) Called by init_run: wfcinit : 9.24s CPU 4.79s WALL ( 1 calls) potinit : 0.25s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 378.77s CPU 245.58s WALL ( 20 calls) sum_band : 78.80s CPU 41.60s WALL ( 20 calls) v_of_rho : 0.27s CPU 0.14s WALL ( 21 calls) v_h : 0.02s CPU 0.01s WALL ( 21 calls) v_xc : 0.26s CPU 0.13s WALL ( 21 calls) newd : 5.51s CPU 3.15s WALL ( 21 calls) mix_rho : 0.23s CPU 0.11s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.10s CPU 0.54s WALL ( 1025 calls) cegterg : 368.03s CPU 240.00s WALL ( 500 calls) Called by sum_band: sum_band:bec : 9.03s CPU 4.61s WALL ( 500 calls) addusdens : 2.32s CPU 1.54s WALL ( 20 calls) Called by *egterg: h_psi : 243.59s CPU 146.24s WALL ( 1897 calls) s_psi : 23.24s CPU 14.09s WALL ( 1897 calls) g_psi : 0.44s CPU 0.25s WALL ( 1372 calls) cdiaghg : 67.00s CPU 55.35s WALL ( 1872 calls) cegterg:over : 13.45s CPU 10.20s WALL ( 1372 calls) cegterg:upda : 11.99s CPU 7.86s WALL ( 1372 calls) cegterg:last : 3.21s CPU 2.83s WALL ( 513 calls) cdiaghg:chol : 3.94s CPU 3.37s WALL ( 1872 calls) cdiaghg:inve : 3.04s CPU 2.61s WALL ( 1872 calls) cdiaghg:para : 5.16s CPU 4.47s WALL ( 3744 calls) Called by h_psi: h_psi:vloc : 193.76s CPU 116.36s WALL ( 1897 calls) h_psi:vnl : 49.11s CPU 29.46s WALL ( 1897 calls) add_vuspsi : 26.54s CPU 15.56s WALL ( 1897 calls) General routines calbec : 32.81s CPU 19.14s WALL ( 2397 calls) fft : 0.71s CPU 0.38s WALL ( 635 calls) ffts : 0.11s CPU 0.06s WALL ( 164 calls) fftw : 235.32s CPU 137.38s WALL ( 789968 calls) interpolate : 0.23s CPU 0.13s WALL ( 164 calls) Parallel routines fft_scatter : 84.26s CPU 50.48s WALL ( 790767 calls) PWSCF : 7m59.02s CPU 5m 2.79s WALL This run was terminated on: 4:10:27 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=