Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:20:28 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 283 88 24 15540 2708 396 Max 287 89 25 15541 2733 401 Sum 10221 3189 885 559471 97905 14317 bravais-lattice index = 14 lattice parameter (alat) = 14.1711 a.u. unit-cell volume = 2051.4227 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 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)= 14.171055 celldm(2)= 1.000000 celldm(3)= 0.720856 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.720856 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.387239 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) 16 Sym. Ops., with inversion, found (14 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3604281 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3604281 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3604281 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3604281 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3604281 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3604281 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3604281 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3604281 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3468098), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6936197), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3468098), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6936197), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3468098), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6936197), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 559471 G-vectors FFT dimensions: ( 120, 120, 90) Smooth grid: 97905 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.42 Mb ( 690, 230) NL pseudopotentials 2.46 Mb ( 345, 468) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.12 Mb ( 15541) G-vector shells 0.05 Mb ( 7091) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.69 Mb ( 690, 920) Each subspace H/S matrix 0.81 Mb ( 230, 230) Each matrix 3.28 Mb ( 468, 2, 230) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 191.96909, renormalised to 192.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 22.9 secs total energy = -1451.80002832 Ry Harris-Foulkes estimate = -1453.83967759 Ry estimated scf accuracy < 2.90730821 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 4.1 total cpu time spent up to now is 42.0 secs total energy = -1452.08268642 Ry Harris-Foulkes estimate = -1454.33963834 Ry estimated scf accuracy < 5.08701779 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 3.2 total cpu time spent up to now is 57.8 secs total energy = -1453.13469190 Ry Harris-Foulkes estimate = -1453.35248741 Ry estimated scf accuracy < 0.55573923 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 3.0 total cpu time spent up to now is 70.9 secs total energy = -1453.22518161 Ry Harris-Foulkes estimate = -1453.23550141 Ry estimated scf accuracy < 0.02512332 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 6.7 total cpu time spent up to now is 98.8 secs total energy = -1453.23200237 Ry Harris-Foulkes estimate = -1453.23340187 Ry estimated scf accuracy < 0.00369753 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 3.3 total cpu time spent up to now is 114.8 secs total energy = -1453.23258449 Ry Harris-Foulkes estimate = -1453.23316877 Ry estimated scf accuracy < 0.00138210 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-07, avg # of iterations = 2.0 total cpu time spent up to now is 128.0 secs total energy = -1453.23283590 Ry Harris-Foulkes estimate = -1453.23289278 Ry estimated scf accuracy < 0.00013315 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-08, avg # of iterations = 3.0 total cpu time spent up to now is 142.7 secs total energy = -1453.23286877 Ry Harris-Foulkes estimate = -1453.23286873 Ry estimated scf accuracy < 0.00000301 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.6 total cpu time spent up to now is 165.4 secs total energy = -1453.23287035 Ry Harris-Foulkes estimate = -1453.23287060 Ry estimated scf accuracy < 0.00000056 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-10, avg # of iterations = 2.9 total cpu time spent up to now is 181.8 secs total energy = -1453.23287051 Ry Harris-Foulkes estimate = -1453.23287055 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 2.6 total cpu time spent up to now is 194.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12311 PWs) bands (ev): -16.2522 -16.2522 -16.1498 -16.1498 -15.8829 -15.8829 -15.8147 -15.8147 -15.5921 -15.5921 -15.5919 -15.5919 -15.5578 -15.5578 -15.5111 -15.5111 -15.3545 -15.3545 -15.3543 -15.3543 -15.3303 -15.3303 -15.3024 -15.3024 -10.2478 -10.2478 -10.2391 -10.2391 -1.0996 -1.0996 -1.0770 -1.0770 -0.9881 -0.9881 -0.8614 -0.8614 -0.8316 -0.8316 -0.8191 -0.8191 -0.7454 -0.7454 -0.7320 -0.7320 -0.7261 -0.7261 -0.6338 -0.6338 -0.5773 -0.5773 -0.4527 -0.4527 -0.4051 -0.4051 -0.2851 -0.2851 -0.2457 -0.2457 -0.2335 -0.2335 -0.2112 -0.2112 -0.1860 -0.1860 -0.1470 -0.1470 -0.0675 -0.0675 -0.0317 -0.0317 -0.0019 -0.0019 0.1279 0.1279 0.1309 0.1309 0.1352 0.1352 0.2590 0.2590 0.2827 0.2827 0.3031 0.3031 0.3367 0.3367 0.3575 0.3575 0.3986 0.3986 0.4071 0.4071 0.4217 0.4217 0.4960 0.4960 0.5663 0.5663 0.5859 0.5859 0.6410 0.6410 0.6448 0.6448 0.7070 0.7070 0.8033 0.8033 1.3518 1.3518 1.5694 1.5694 1.6149 1.6149 1.6167 1.6167 1.8258 1.8258 1.8718 1.8718 1.9364 1.9364 1.9490 1.9490 2.1110 2.1110 2.3327 2.3327 2.4016 2.4016 2.5316 2.5316 2.5383 2.5383 2.8977 2.8977 2.9753 2.9753 3.0277 3.0277 3.1053 3.1053 3.2003 3.2003 3.2103 3.2103 3.2446 3.2446 3.2466 3.2466 3.4158 3.4158 3.4296 3.4296 3.8430 3.8430 3.8431 3.8431 3.8555 3.8555 3.9024 3.9024 3.9050 3.9050 3.9390 3.9390 4.0047 4.0047 4.0408 4.0408 4.0537 4.0537 4.2261 4.2261 4.2343 4.2343 4.3123 4.3123 4.3934 4.3934 5.0248 5.0248 5.0671 5.0671 5.3029 5.3029 5.4537 5.4537 5.4911 5.4911 5.5009 5.5009 7.5028 7.5028 11.0405 11.0405 11.2080 11.2080 11.6101 11.6101 11.6193 11.6193 12.9872 12.9872 13.0548 13.0548 13.0579 13.0579 13.3176 13.3176 13.6104 13.6104 13.6492 13.6492 14.8436 14.8436 14.9031 14.9031 15.0194 15.0194 15.0377 15.0377 15.4979 15.4979 16.2470 16.2470 16.3151 16.3151 16.4993 16.4993 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3468 ( 12251 PWs) bands (ev): -16.2000 -16.2000 -16.1029 -16.1029 -15.9389 -15.9389 -15.8662 -15.8662 -15.5601 -15.5601 -15.5599 -15.5599 -15.5213 -15.5213 -15.4853 -15.4853 -15.3881 -15.3881 -15.3879 -15.3879 -15.3575 -15.3575 -15.3407 -15.3407 -10.2464 -10.2464 -10.2403 -10.2403 -1.0362 -1.0362 -0.9922 -0.9922 -0.9821 -0.9821 -0.9279 -0.9279 -0.8088 -0.8088 -0.7941 -0.7941 -0.6997 -0.6997 -0.6908 -0.6908 -0.6815 -0.6815 -0.5912 -0.5912 -0.5710 -0.5710 -0.4731 -0.4731 -0.4337 -0.4337 -0.3050 -0.3050 -0.2474 -0.2474 -0.2411 -0.2411 -0.2011 -0.2011 -0.1302 -0.1302 -0.1198 -0.1198 -0.0417 -0.0417 -0.0390 -0.0390 0.0129 0.0129 0.0704 0.0704 0.0931 0.0931 0.1106 0.1106 0.2075 0.2075 0.2738 0.2738 0.2809 0.2809 0.3375 0.3375 0.4275 0.4275 0.4391 0.4391 0.4496 0.4496 0.4829 0.4829 0.4972 0.4972 0.5225 0.5225 0.5494 0.5494 0.6039 0.6039 0.6338 0.6338 0.7219 0.7219 0.7565 0.7565 1.4156 1.4156 1.5052 1.5052 1.5244 1.5244 1.7591 1.7591 1.7895 1.7895 1.8567 1.8567 2.0990 2.0990 2.1165 2.1165 2.1826 2.1826 2.2507 2.2507 2.5142 2.5142 2.7090 2.7090 2.7137 2.7137 2.8110 2.8110 2.9352 2.9352 2.9716 2.9716 3.0652 3.0652 3.0814 3.0814 3.1122 3.1122 3.1395 3.1395 3.2905 3.2905 3.2945 3.2945 3.4655 3.4655 3.5912 3.5912 3.6544 3.6544 3.6601 3.6601 3.7603 3.7603 3.7761 3.7761 3.8137 3.8137 3.9304 3.9304 3.9567 3.9567 3.9624 3.9624 4.3084 4.3084 4.3166 4.3166 4.3241 4.3241 4.3887 4.3887 5.1741 5.1741 5.1974 5.1974 5.2019 5.2019 5.4157 5.4157 5.4873 5.4873 5.5007 5.5007 8.2536 8.2536 11.0107 11.0107 11.3933 11.3933 11.7693 11.7693 11.7743 11.7743 11.7768 11.7768 13.0532 13.0532 13.0554 13.0554 13.5282 13.5282 13.9801 13.9801 14.0973 14.0973 14.1191 14.1191 14.1663 14.1663 14.1679 14.1679 15.1623 15.1623 16.3009 16.3009 16.3039 16.3039 16.4956 16.4956 17.0008 17.0009 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6936 ( 12238 PWs) bands (ev): -16.0714 -16.0714 -16.0714 -16.0714 -15.9868 -15.9868 -15.9868 -15.9868 -15.5010 -15.5010 -15.5010 -15.5010 -15.4487 -15.4487 -15.4487 -15.4487 -15.4319 -15.4319 -15.4319 -15.4319 -15.4221 -15.4221 -15.4221 -15.4221 -10.2433 -10.2433 -10.2433 -10.2433 -0.9901 -0.9901 -0.9901 -0.9901 -0.9174 -0.9174 -0.9174 -0.9174 -0.7520 -0.7520 -0.7520 -0.7520 -0.7024 -0.7024 -0.7024 -0.7024 -0.5832 -0.5832 -0.5832 -0.5832 -0.4390 -0.4390 -0.4390 -0.4390 -0.4034 -0.4034 -0.4034 -0.4034 -0.3084 -0.3084 -0.3084 -0.3084 -0.1644 -0.1644 -0.1644 -0.1644 -0.0797 -0.0797 -0.0797 -0.0797 -0.0481 -0.0481 -0.0481 -0.0481 0.0373 0.0373 0.0373 0.0373 0.1442 0.1442 0.1442 0.1442 0.2838 0.2838 0.2838 0.2838 0.3672 0.3672 0.3672 0.3672 0.4649 0.4649 0.4649 0.4649 0.5186 0.5186 0.5186 0.5186 0.5554 0.5554 0.5554 0.5554 0.6179 0.6179 0.6179 0.6179 0.7435 0.7435 0.7435 0.7435 1.4192 1.4192 1.4192 1.4192 1.8179 1.8179 1.8179 1.8179 1.8546 1.8546 1.8546 1.8546 2.2910 2.2910 2.2910 2.2910 2.3987 2.3987 2.3987 2.3987 2.4723 2.4723 2.4723 2.4723 2.5517 2.5517 2.5517 2.5517 2.7702 2.7702 2.7702 2.7702 3.0353 3.0353 3.0353 3.0353 3.2438 3.2438 3.2438 3.2438 3.2803 3.2803 3.2803 3.2803 3.4787 3.4787 3.4787 3.4787 3.5070 3.5070 3.5070 3.5070 3.5846 3.5846 3.5846 3.5846 3.7519 3.7519 3.7519 3.7519 3.9704 3.9704 3.9704 3.9704 4.3110 4.3110 4.3110 4.3110 4.3576 4.3576 4.3576 4.3576 5.2500 5.2500 5.2500 5.2500 5.3060 5.3060 5.3060 5.3060 5.5080 5.5080 5.5080 5.5080 9.7238 9.7238 9.7238 9.7238 11.6368 11.6368 11.6368 11.6368 12.0287 12.0287 12.0287 12.0287 13.0521 13.0521 13.0521 13.0521 13.2375 13.2375 13.2375 13.2375 13.4319 13.4319 13.4319 13.4319 15.3563 15.3563 15.3563 15.3563 15.6001 15.6001 15.6001 15.6001 16.0954 16.0954 16.0954 16.0954 16.3290 16.3290 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 12218 PWs) bands (ev): -16.2274 -16.2274 -16.1763 -16.1763 -15.8672 -15.8672 -15.8332 -15.8332 -15.5836 -15.5836 -15.5733 -15.5733 -15.5669 -15.5669 -15.5333 -15.5333 -15.3465 -15.3465 -15.3384 -15.3384 -15.3349 -15.3349 -15.3128 -15.3128 -10.2469 -10.2469 -10.2426 -10.2426 -1.0468 -1.0468 -0.9828 -0.9828 -0.9623 -0.9623 -0.8138 -0.8138 -0.7928 -0.7928 -0.7528 -0.7528 -0.7395 -0.7395 -0.6829 -0.6829 -0.6633 -0.6633 -0.5893 -0.5893 -0.5564 -0.5564 -0.4322 -0.4322 -0.3774 -0.3774 -0.3382 -0.3382 -0.2865 -0.2865 -0.2587 -0.2587 -0.2254 -0.2254 -0.1819 -0.1819 -0.1503 -0.1503 -0.1350 -0.1350 -0.0831 -0.0831 -0.0601 -0.0601 0.0711 0.0711 0.0945 0.0945 0.1792 0.1792 0.2362 0.2362 0.2502 0.2502 0.2789 0.2789 0.2976 0.2976 0.3217 0.3217 0.3470 0.3470 0.3718 0.3718 0.4142 0.4142 0.4464 0.4464 0.4935 0.4935 0.5248 0.5248 0.5910 0.5910 0.6107 0.6107 0.6252 0.6252 0.6855 0.6855 1.3680 1.3680 1.4955 1.4955 1.6427 1.6427 1.6804 1.6804 1.6865 1.6865 1.7984 1.7984 2.0841 2.0841 2.2414 2.2414 2.3409 2.3409 2.4776 2.4776 2.5605 2.5605 2.6119 2.6119 2.6580 2.6580 2.7019 2.7019 2.9545 2.9545 2.9809 2.9809 3.0631 3.0631 3.0728 3.0728 3.2011 3.2011 3.3499 3.3499 3.4466 3.4466 3.5023 3.5023 3.5178 3.5178 3.5513 3.5513 3.7428 3.7428 3.8717 3.8717 3.9106 3.9106 3.9393 3.9393 3.9751 3.9751 3.9870 3.9870 4.0122 4.0122 4.1038 4.1038 4.1253 4.1253 4.2082 4.2082 4.3236 4.3236 4.3620 4.3620 4.9489 4.9489 5.1656 5.1656 5.2093 5.2093 5.3456 5.3456 5.4016 5.4016 5.4663 5.4663 8.2460 8.2460 9.7449 9.7449 11.4550 11.4550 11.8271 11.8271 12.2638 12.2638 12.4247 12.4247 12.5755 12.5755 12.9634 12.9634 13.7208 13.7208 14.1243 14.1243 14.2512 14.2512 14.8553 14.8553 14.8918 14.8918 14.9818 14.9818 15.2165 15.2165 15.5568 15.5568 15.6839 15.6839 16.4014 16.4014 16.7371 16.7371 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3468 ( 12249 PWs) bands (ev): -16.1766 -16.1766 -16.1282 -16.1282 -15.9220 -15.9220 -15.8857 -15.8857 -15.5504 -15.5504 -15.5431 -15.5431 -15.5316 -15.5316 -15.5064 -15.5064 -15.3781 -15.3781 -15.3732 -15.3732 -15.3635 -15.3635 -15.3500 -15.3500 -10.2462 -10.2462 -10.2432 -10.2432 -1.0141 -1.0141 -0.9760 -0.9760 -0.8835 -0.8835 -0.8376 -0.8376 -0.7908 -0.7908 -0.7636 -0.7636 -0.7119 -0.7119 -0.6704 -0.6704 -0.6122 -0.6122 -0.5634 -0.5634 -0.5452 -0.5452 -0.4309 -0.4309 -0.3844 -0.3844 -0.3273 -0.3273 -0.2750 -0.2750 -0.2191 -0.2191 -0.2030 -0.2030 -0.1843 -0.1843 -0.1453 -0.1453 -0.1100 -0.1100 -0.0818 -0.0818 -0.0410 -0.0410 0.0203 0.0203 0.0463 0.0463 0.1712 0.1712 0.2185 0.2185 0.2305 0.2305 0.2673 0.2673 0.3227 0.3227 0.3503 0.3503 0.3863 0.3863 0.3972 0.3972 0.4212 0.4212 0.4482 0.4482 0.5067 0.5067 0.5298 0.5298 0.5864 0.5864 0.6023 0.6023 0.6590 0.6590 0.7049 0.7049 1.4297 1.4297 1.5391 1.5391 1.5820 1.5820 1.6016 1.6016 1.7232 1.7232 1.7424 1.7424 2.2302 2.2302 2.2898 2.2898 2.3849 2.3849 2.4436 2.4436 2.5209 2.5209 2.6536 2.6536 2.7387 2.7387 2.8337 2.8337 2.8475 2.8475 3.0031 3.0031 3.0587 3.0587 3.0753 3.0753 3.1970 3.1970 3.2521 3.2521 3.3011 3.3011 3.3544 3.3544 3.4836 3.4836 3.4972 3.4972 3.5823 3.5823 3.7578 3.7578 3.7853 3.7853 3.8531 3.8531 3.8774 3.8774 3.8983 3.8983 3.9709 3.9709 4.0114 4.0114 4.0531 4.0531 4.2040 4.2040 4.3430 4.3430 4.3673 4.3673 5.0529 5.0529 5.1720 5.1720 5.2832 5.2832 5.3643 5.3643 5.4231 5.4231 5.4486 5.4486 8.8409 8.8409 10.1041 10.1041 11.5326 11.5326 11.9590 11.9590 11.9910 11.9910 12.1827 12.1827 12.4450 12.4450 12.5762 12.5762 13.7629 13.7629 13.8497 13.8497 14.1615 14.1615 14.4386 14.4386 14.4658 14.4658 14.4829 14.4829 15.5702 15.5702 16.0666 16.0666 16.2105 16.2105 16.2925 16.2925 16.5651 16.5651 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.6936 ( 12232 PWs) bands (ev): -16.0518 -16.0518 -16.0509 -16.0509 -16.0097 -16.0097 -16.0085 -16.0085 -15.4876 -15.4876 -15.4870 -15.4870 -15.4634 -15.4634 -15.4600 -15.4600 -15.4297 -15.4297 -15.4279 -15.4279 -15.4239 -15.4239 -15.4231 -15.4231 -10.2447 -10.2447 -10.2447 -10.2447 -0.9821 -0.9821 -0.9640 -0.9640 -0.8555 -0.8555 -0.8397 -0.8397 -0.7790 -0.7790 -0.7433 -0.7433 -0.7185 -0.7185 -0.6405 -0.6405 -0.5707 -0.5707 -0.5519 -0.5519 -0.4291 -0.4291 -0.4059 -0.4059 -0.3516 -0.3516 -0.3453 -0.3453 -0.2708 -0.2708 -0.2465 -0.2465 -0.2113 -0.2113 -0.1653 -0.1653 -0.1277 -0.1277 -0.1135 -0.1135 -0.0895 -0.0895 -0.0622 -0.0622 -0.0284 -0.0284 0.0369 0.0369 0.1319 0.1319 0.1493 0.1493 0.2452 0.2452 0.2900 0.2900 0.2963 0.2963 0.3679 0.3679 0.3887 0.3887 0.4217 0.4217 0.4417 0.4417 0.4817 0.4817 0.5204 0.5204 0.5616 0.5616 0.5859 0.5859 0.6294 0.6294 0.6713 0.6713 0.7251 0.7251 1.4788 1.4788 1.4966 1.4966 1.5504 1.5504 1.6833 1.6833 1.7600 1.7600 1.9534 1.9534 2.2352 2.2352 2.2725 2.2725 2.4699 2.4699 2.5023 2.5023 2.5197 2.5197 2.5829 2.5829 2.6987 2.6987 2.7243 2.7243 2.8085 2.8085 2.8468 2.8468 2.9112 2.9112 3.0712 3.0712 3.1172 3.1172 3.2688 3.2688 3.3560 3.3560 3.4299 3.4299 3.4890 3.4890 3.4953 3.4953 3.5025 3.5025 3.5308 3.5308 3.6567 3.6567 3.6614 3.6614 3.6901 3.6901 3.8608 3.8608 3.9741 3.9741 4.0079 4.0079 4.0327 4.0327 4.1905 4.1905 4.3393 4.3393 4.3488 4.3488 5.1316 5.1316 5.1961 5.1961 5.3247 5.3247 5.3655 5.3655 5.4218 5.4218 5.4769 5.4769 10.0636 10.0636 10.0932 10.0932 11.1853 11.1853 11.3614 11.3614 11.8904 11.8904 12.2218 12.2218 12.5125 12.5125 12.7162 12.7162 13.5810 13.5810 13.7026 13.7026 13.7166 13.7166 13.9049 13.9049 14.5277 14.5277 14.5740 14.5740 16.0049 16.0049 16.0664 16.0664 16.1809 16.1809 16.2164 16.2164 17.0031 17.0032 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.0000 ( 12288 PWs) bands (ev): -16.2130 -16.2130 -16.1872 -16.1872 -15.8585 -15.8585 -15.8414 -15.8414 -15.5993 -15.5993 -15.5869 -15.5869 -15.5482 -15.5482 -15.5324 -15.5324 -15.3492 -15.3492 -15.3419 -15.3419 -15.3235 -15.3235 -15.3124 -15.3124 -10.2471 -10.2471 -10.2450 -10.2450 -0.9605 -0.9605 -0.9177 -0.9177 -0.8923 -0.8923 -0.8104 -0.8104 -0.7545 -0.7545 -0.7172 -0.7172 -0.6847 -0.6847 -0.6557 -0.6557 -0.5954 -0.5954 -0.5679 -0.5679 -0.5346 -0.5346 -0.4142 -0.4142 -0.4014 -0.4014 -0.3212 -0.3212 -0.2855 -0.2855 -0.2608 -0.2608 -0.2201 -0.2201 -0.2173 -0.2173 -0.1959 -0.1959 -0.1866 -0.1866 -0.0706 -0.0706 -0.0500 -0.0500 -0.0109 -0.0109 0.0450 0.0450 0.1174 0.1174 0.1380 0.1380 0.1680 0.1680 0.2436 0.2436 0.2997 0.2997 0.3407 0.3407 0.3490 0.3490 0.3766 0.3766 0.3829 0.3829 0.4177 0.4177 0.4599 0.4599 0.4707 0.4707 0.5230 0.5230 0.5451 0.5451 0.5554 0.5554 0.6096 0.6096 1.2766 1.2766 1.3473 1.3473 1.5740 1.5740 1.6051 1.6051 1.9011 1.9011 2.0428 2.0428 2.3039 2.3039 2.3726 2.3726 2.4649 2.4649 2.5735 2.5735 2.5823 2.5823 2.6337 2.6337 2.7331 2.7331 2.7613 2.7613 2.8744 2.8744 2.9036 2.9036 3.0073 3.0073 3.1337 3.1337 3.2052 3.2052 3.3052 3.3052 3.3590 3.3590 3.3840 3.3840 3.5228 3.5228 3.7142 3.7142 3.8645 3.8645 3.8857 3.8857 3.9105 3.9105 3.9191 3.9191 3.9487 3.9487 3.9631 3.9631 3.9867 3.9867 4.0009 4.0009 4.0909 4.0909 4.1248 4.1248 4.3237 4.3237 4.3389 4.3389 4.9534 4.9534 5.0609 5.0609 5.2209 5.2209 5.3546 5.3546 5.4084 5.4084 5.4696 5.4696 8.7885 8.7885 9.9199 9.9199 10.3042 10.3042 11.0910 11.0910 12.7005 12.7005 12.8074 12.8074 12.9609 12.9609 13.0597 13.0597 14.0139 14.0139 14.2881 14.2881 14.5442 14.5442 14.9966 14.9966 15.0494 15.0494 15.3449 15.3449 15.4142 15.4142 15.6552 15.6552 15.7312 15.7312 15.8032 15.8032 16.5052 16.5053 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333 0.3468 ( 12257 PWs) bands (ev): -16.1631 -16.1631 -16.1387 -16.1387 -15.9126 -15.9126 -15.8943 -15.8943 -15.5673 -15.5673 -15.5549 -15.5549 -15.5166 -15.5166 -15.5019 -15.5019 -15.3820 -15.3820 -15.3740 -15.3740 -15.3566 -15.3566 -15.3467 -15.3467 -10.2468 -10.2468 -10.2453 -10.2453 -0.9535 -0.9535 -0.9027 -0.9027 -0.8363 -0.8363 -0.8166 -0.8166 -0.7593 -0.7593 -0.7275 -0.7275 -0.6910 -0.6910 -0.6540 -0.6540 -0.5822 -0.5822 -0.5414 -0.5414 -0.4848 -0.4848 -0.3863 -0.3863 -0.3624 -0.3624 -0.3169 -0.3169 -0.2874 -0.2874 -0.2504 -0.2504 -0.2165 -0.2165 -0.1990 -0.1990 -0.1737 -0.1737 -0.1437 -0.1437 -0.1068 -0.1068 -0.0715 -0.0715 -0.0106 -0.0106 0.0543 0.0543 0.1123 0.1123 0.1659 0.1659 0.1825 0.1825 0.2137 0.2137 0.2624 0.2624 0.3071 0.3071 0.3624 0.3624 0.3816 0.3816 0.4020 0.4020 0.4317 0.4317 0.4831 0.4831 0.5015 0.5015 0.5523 0.5523 0.5806 0.5806 0.6188 0.6188 0.6436 0.6436 1.3208 1.3208 1.3847 1.3847 1.5775 1.5775 1.6404 1.6404 1.7920 1.7920 2.0233 2.0233 2.2471 2.2471 2.4085 2.4085 2.4932 2.4932 2.5671 2.5671 2.6195 2.6195 2.6630 2.6630 2.6884 2.6884 2.7536 2.7536 2.8140 2.8140 2.9346 2.9346 3.0810 3.0810 3.1162 3.1162 3.1547 3.1547 3.1771 3.1771 3.2640 3.2640 3.3689 3.3689 3.5085 3.5085 3.5952 3.5952 3.7037 3.7037 3.7550 3.7550 3.7784 3.7784 3.8516 3.8516 3.8697 3.8697 3.9124 3.9124 3.9413 3.9413 4.0093 4.0093 4.1305 4.1305 4.1458 4.1458 4.2596 4.2596 4.2939 4.2939 5.1136 5.1136 5.1696 5.1696 5.2249 5.2249 5.3230 5.3230 5.3612 5.3612 5.4252 5.4252 9.3136 9.3136 10.2803 10.2803 10.6624 10.6624 11.3873 11.3873 12.1099 12.1099 12.3903 12.3903 12.4770 12.4770 12.8003 12.8003 13.8869 13.8869 13.9413 13.9413 14.3665 14.3665 14.7716 14.7716 14.8612 14.8612 15.1035 15.1035 15.1970 15.1970 15.8686 15.8686 16.0826 16.0826 16.3064 16.3064 16.6709 16.6710 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.6936 ( 12246 PWs) bands (ev): -16.0399 -16.0399 -16.0399 -16.0399 -16.0187 -16.0187 -16.0187 -16.0187 -15.5083 -15.5083 -15.5081 -15.5081 -15.4431 -15.4431 -15.4429 -15.4429 -15.4275 -15.4275 -15.4268 -15.4268 -15.4252 -15.4252 -15.4245 -15.4245 -10.2460 -10.2460 -10.2460 -10.2460 -0.9315 -0.9315 -0.8658 -0.8658 -0.8624 -0.8624 -0.7975 -0.7975 -0.7583 -0.7583 -0.7231 -0.7231 -0.7221 -0.7221 -0.6157 -0.6157 -0.5626 -0.5626 -0.5532 -0.5532 -0.4059 -0.4059 -0.4001 -0.4001 -0.3070 -0.3070 -0.2883 -0.2883 -0.2695 -0.2695 -0.2388 -0.2388 -0.1953 -0.1953 -0.1871 -0.1871 -0.1614 -0.1614 -0.1544 -0.1544 -0.1281 -0.1281 -0.0796 -0.0796 -0.0146 -0.0146 0.0117 0.0117 0.1310 0.1310 0.1467 0.1467 0.2042 0.2042 0.2264 0.2264 0.3064 0.3064 0.3211 0.3211 0.3706 0.3706 0.3766 0.3766 0.4058 0.4058 0.4251 0.4251 0.5198 0.5198 0.5275 0.5275 0.5785 0.5785 0.5959 0.5959 0.6511 0.6511 0.6642 0.6642 1.3903 1.3903 1.4197 1.4197 1.6700 1.6700 1.6826 1.6826 1.8843 1.8843 1.8965 1.8965 2.1152 2.1152 2.1182 2.1182 2.5803 2.5803 2.5826 2.5826 2.6151 2.6151 2.6427 2.6427 2.7307 2.7307 2.7423 2.7423 2.9215 2.9215 2.9301 2.9301 2.9546 2.9546 2.9601 2.9601 3.2106 3.2106 3.2321 3.2321 3.4496 3.4496 3.4558 3.4558 3.4724 3.4724 3.5055 3.5055 3.5273 3.5273 3.5345 3.5345 3.6411 3.6411 3.6679 3.6679 3.7625 3.7625 3.7672 3.7672 3.9066 3.9066 3.9297 3.9297 4.2038 4.2038 4.2062 4.2062 4.2441 4.2441 4.2460 4.2460 5.2095 5.2095 5.2202 5.2202 5.2762 5.2762 5.2964 5.2964 5.3723 5.3723 5.3816 5.3816 10.3983 10.3983 10.4013 10.4013 11.4363 11.4363 11.4397 11.4397 11.5839 11.5839 11.5881 11.5881 12.1887 12.1887 12.1912 12.1912 13.7403 13.7403 13.7477 13.7477 14.3457 14.3457 14.3662 14.3662 14.8393 14.8393 14.8441 14.8441 15.9369 15.9369 15.9639 15.9639 16.1700 16.1700 16.1794 16.1794 16.7920 16.7922 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6211 ev ! total energy = -1453.23287052 Ry Harris-Foulkes estimate = -1453.23287053 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -474.60135087 Ry hartree contribution = 393.19271004 Ry xc contribution = -314.19099679 Ry ewald contribution = -1057.63323290 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cd4OF6.save init_run : 10.08s CPU 6.62s WALL ( 1 calls) electrons : 246.82s CPU 185.52s WALL ( 1 calls) Called by init_run: wfcinit : 6.60s CPU 4.08s WALL ( 1 calls) potinit : 0.45s CPU 0.40s WALL ( 1 calls) Called by electrons: c_bands : 178.10s CPU 147.27s WALL ( 11 calls) sum_band : 55.65s CPU 30.27s WALL ( 11 calls) v_of_rho : 1.00s CPU 0.53s WALL ( 12 calls) v_h : 0.07s CPU 0.04s WALL ( 12 calls) v_xc : 0.93s CPU 0.49s WALL ( 12 calls) newd : 11.80s CPU 7.35s WALL ( 12 calls) mix_rho : 0.53s CPU 0.30s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.35s WALL ( 207 calls) cegterg : 170.11s CPU 143.08s WALL ( 99 calls) Called by sum_band: sum_band:bec : 4.27s CPU 2.16s WALL ( 99 calls) addusdens : 7.74s CPU 5.24s WALL ( 11 calls) Called by *egterg: h_psi : 90.42s CPU 63.10s WALL ( 448 calls) s_psi : 11.76s CPU 10.70s WALL ( 448 calls) g_psi : 0.18s CPU 0.17s WALL ( 340 calls) cdiaghg : 47.13s CPU 47.95s WALL ( 439 calls) cegterg:over : 8.64s CPU 8.64s WALL ( 340 calls) cegterg:upda : 6.36s CPU 6.35s WALL ( 340 calls) cegterg:last : 2.88s CPU 2.88s WALL ( 99 calls) cdiaghg:chol : 3.18s CPU 3.27s WALL ( 439 calls) cdiaghg:inve : 2.39s CPU 2.47s WALL ( 439 calls) cdiaghg:para : 4.69s CPU 4.73s WALL ( 878 calls) Called by h_psi: h_psi:vloc : 62.82s CPU 41.63s WALL ( 448 calls) h_psi:vnl : 26.97s CPU 20.98s WALL ( 448 calls) add_vuspsi : 12.73s CPU 10.24s WALL ( 448 calls) General routines calbec : 23.63s CPU 15.55s WALL ( 547 calls) fft : 2.00s CPU 1.05s WALL ( 356 calls) ffts : 0.18s CPU 0.09s WALL ( 92 calls) fftw : 67.82s CPU 41.69s WALL ( 290824 calls) interpolate : 0.63s CPU 0.32s WALL ( 92 calls) Parallel routines fft_scatter : 36.83s CPU 24.46s WALL ( 291272 calls) PWSCF : 4m22.63s CPU 3m22.12s WALL This run was terminated on: 19:23:50 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=