Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 29 8 1415 616 100 Max 52 30 9 1418 627 105 Sum 1813 1045 313 50989 22419 3695 bravais-lattice index = 14 lattice parameter (alat) = 9.0062 a.u. unit-cell volume = 516.5546 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.006245 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 50989 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 22419 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 158, 32) NL pseudopotentials 0.10 Mb ( 79, 82) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1416) G-vector shells 0.00 Mb ( 388) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 158, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 82, 2, 32) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 23.95430, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 23.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 4.5 secs total energy = -150.10080980 Ry Harris-Foulkes estimate = -151.16998059 Ry estimated scf accuracy < 1.31141996 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 4.9 total cpu time spent up to now is 6.8 secs total energy = -149.30431508 Ry Harris-Foulkes estimate = -152.23700190 Ry estimated scf accuracy < 9.66806733 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-03, avg # of iterations = 4.0 total cpu time spent up to now is 8.8 secs total energy = -150.88471976 Ry Harris-Foulkes estimate = -150.87781716 Ry estimated scf accuracy < 0.17746877 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 1.2 total cpu time spent up to now is 10.1 secs total energy = -150.84931502 Ry Harris-Foulkes estimate = -150.88941009 Ry estimated scf accuracy < 0.19965860 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 1.0 total cpu time spent up to now is 11.5 secs total energy = -150.83044290 Ry Harris-Foulkes estimate = -150.85450340 Ry estimated scf accuracy < 0.07521066 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 2.5 total cpu time spent up to now is 13.0 secs total energy = -150.83659606 Ry Harris-Foulkes estimate = -150.83825070 Ry estimated scf accuracy < 0.00676783 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 4.1 total cpu time spent up to now is 14.9 secs total energy = -150.83583663 Ry Harris-Foulkes estimate = -150.83753106 Ry estimated scf accuracy < 0.00392104 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 3.8 total cpu time spent up to now is 16.7 secs total energy = -150.83643617 Ry Harris-Foulkes estimate = -150.83683722 Ry estimated scf accuracy < 0.00096557 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-06, avg # of iterations = 3.9 total cpu time spent up to now is 18.7 secs total energy = -150.83664857 Ry Harris-Foulkes estimate = -150.83671406 Ry estimated scf accuracy < 0.00019651 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 20.5 secs total energy = -150.83667473 Ry Harris-Foulkes estimate = -150.83667532 Ry estimated scf accuracy < 0.00000213 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-09, avg # of iterations = 4.2 total cpu time spent up to now is 22.7 secs total energy = -150.83667713 Ry Harris-Foulkes estimate = -150.83667732 Ry estimated scf accuracy < 0.00000155 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-09, avg # of iterations = 1.3 total cpu time spent up to now is 24.1 secs total energy = -150.83667686 Ry Harris-Foulkes estimate = -150.83667717 Ry estimated scf accuracy < 0.00000073 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 3.5 total cpu time spent up to now is 25.9 secs total energy = -150.83667710 Ry Harris-Foulkes estimate = -150.83667714 Ry estimated scf accuracy < 0.00000021 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-10, avg # of iterations = 1.1 total cpu time spent up to now is 27.3 secs total energy = -150.83667708 Ry Harris-Foulkes estimate = -150.83667711 Ry estimated scf accuracy < 0.00000009 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-10, avg # of iterations = 3.2 total cpu time spent up to now is 28.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2741 PWs) bands (ev): -20.8018 -20.8018 -20.3016 -20.3016 -8.3595 -8.3595 -5.7155 -5.7155 -4.8873 -4.8873 -4.8873 -4.8873 -4.7827 -4.7827 -3.8593 -3.8593 -3.8593 -3.8593 5.3512 5.3512 5.3834 5.3834 5.3834 5.3834 7.5411 7.5411 10.5457 10.5457 10.5457 10.5457 12.0239 12.0239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 2800 PWs) bands (ev): -20.7669 -20.7669 -20.3338 -20.3338 -8.4060 -8.4060 -5.6749 -5.6749 -4.8560 -4.8560 -4.8435 -4.8435 -4.8371 -4.8371 -3.9504 -3.9504 -3.9161 -3.9161 5.3553 5.3553 5.4542 5.4542 5.4800 5.4800 8.2119 8.2119 10.8124 10.8124 10.8272 10.8272 11.6219 11.6219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 2812 PWs) bands (ev): -20.6725 -20.6725 -20.4226 -20.4226 -8.5027 -8.5027 -5.5378 -5.5378 -5.0337 -5.0337 -4.7131 -4.7131 -4.6880 -4.6880 -4.1798 -4.1798 -4.0991 -4.0991 5.5552 5.5552 5.6455 5.6455 5.6820 5.6820 9.2378 9.2378 11.4736 11.4736 11.5249 11.5249 11.5336 11.5336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 2824 PWs) bands (ev): -20.5469 -20.5469 -20.5454 -20.5454 -8.5523 -8.5523 -5.3618 -5.3618 -5.2351 -5.2351 -4.5485 -4.5485 -4.4677 -4.4677 -4.4396 -4.4396 -4.2854 -4.2854 5.7179 5.7179 5.7508 5.7508 5.7879 5.7879 9.5364 9.5364 11.9426 11.9426 12.0221 12.0221 12.0675 12.0675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 2800 PWs) bands (ev): -20.7669 -20.7669 -20.3338 -20.3338 -8.4060 -8.4060 -5.6749 -5.6749 -4.8560 -4.8560 -4.8435 -4.8435 -4.8371 -4.8371 -3.9504 -3.9504 -3.9161 -3.9161 5.3553 5.3553 5.4542 5.4542 5.4800 5.4800 8.2119 8.2119 10.8124 10.8124 10.8272 10.8272 11.6219 11.6219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 2794 PWs) bands (ev): -20.7579 -20.7579 -20.3413 -20.3413 -8.4235 -8.4235 -5.6969 -5.6969 -4.9670 -4.9670 -4.8848 -4.8848 -4.6770 -4.6770 -4.0375 -4.0375 -3.8139 -3.8139 5.2129 5.2129 5.5580 5.5580 5.5686 5.5686 8.4169 8.4169 10.6191 10.6191 10.7675 10.7675 12.0244 12.0244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 2805 PWs) bands (ev): -20.6908 -20.6908 -20.4025 -20.4025 -8.5090 -8.5090 -5.6550 -5.6550 -5.0814 -5.0814 -4.9482 -4.9482 -4.4291 -4.4291 -4.1888 -4.1888 -3.8625 -3.8625 5.3121 5.3121 5.7288 5.7288 5.7497 5.7497 9.2170 9.2170 10.5188 10.5188 11.2592 11.2592 12.4352 12.4353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 2819 PWs) bands (ev): -20.5860 -20.5860 -20.5029 -20.5029 -8.5789 -8.5789 -5.5229 -5.5229 -5.2930 -5.2930 -4.7888 -4.7888 -4.4190 -4.4190 -4.1564 -4.1564 -4.0742 -4.0742 5.6214 5.6214 5.8117 5.8117 5.8410 5.8410 9.3230 9.3230 11.5205 11.5205 12.1038 12.1038 12.2796 12.2796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 2808 PWs) bands (ev): -20.6174 -20.6174 -20.4731 -20.4731 -8.5600 -8.5600 -5.5570 -5.5570 -5.2020 -5.2020 -4.7137 -4.7137 -4.4708 -4.4708 -4.3651 -4.3651 -3.9437 -3.9437 5.6599 5.6599 5.7303 5.7303 5.7812 5.7812 9.2793 9.2793 11.2622 11.2622 11.9344 11.9344 12.4889 12.4889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 2818 PWs) bands (ev): -20.7148 -20.7148 -20.3816 -20.3816 -8.4723 -8.4723 -5.6404 -5.6404 -4.9729 -4.9729 -4.8571 -4.8571 -4.6458 -4.6458 -4.1735 -4.1735 -3.8743 -3.8743 5.4029 5.4029 5.5481 5.5481 5.6772 5.6772 8.9192 8.9192 10.7459 10.7459 11.2755 11.2755 11.7638 11.7638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 2812 PWs) bands (ev): -20.6725 -20.6725 -20.4226 -20.4226 -8.5027 -8.5027 -5.5378 -5.5378 -5.0337 -5.0337 -4.7131 -4.7131 -4.6880 -4.6880 -4.1798 -4.1798 -4.0991 -4.0991 5.5552 5.5552 5.6455 5.6455 5.6820 5.6820 9.2378 9.2378 11.4736 11.4736 11.5249 11.5249 11.5336 11.5336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 2805 PWs) bands (ev): -20.6908 -20.6908 -20.4025 -20.4025 -8.5090 -8.5090 -5.6550 -5.6550 -5.0814 -5.0814 -4.9482 -4.9482 -4.4291 -4.4291 -4.1888 -4.1888 -3.8625 -3.8625 5.3121 5.3121 5.7288 5.7288 5.7497 5.7497 9.2170 9.2170 10.5188 10.5188 11.2592 11.2592 12.4351 12.4352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 2822 PWs) bands (ev): -20.6678 -20.6678 -20.4189 -20.4189 -8.5714 -8.5714 -5.7524 -5.7524 -5.2221 -5.2221 -5.1173 -5.1173 -4.1652 -4.1652 -4.1032 -4.1032 -3.7210 -3.7210 5.1848 5.1848 5.8953 5.8953 5.9037 5.9037 9.2488 9.2488 10.4230 10.4230 11.3004 11.3004 12.8129 12.8129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 2820 PWs) bands (ev): -20.6124 -20.6124 -20.4695 -20.4695 -8.6306 -8.6306 -5.7273 -5.7273 -5.3931 -5.3931 -5.0479 -5.0479 -4.2542 -4.2542 -3.8709 -3.8709 -3.7924 -3.7924 5.3789 5.3789 5.9570 5.9570 5.9752 5.9752 9.0039 9.0039 11.2932 11.2932 11.8272 11.8272 11.8483 11.8483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 2798 PWs) bands (ev): -20.5422 -20.5422 -20.5416 -20.5416 -8.6254 -8.6254 -5.6418 -5.6418 -5.3924 -5.3924 -4.8125 -4.8125 -4.4636 -4.4636 -4.0491 -4.0491 -3.8110 -3.8110 5.6614 5.6614 5.8530 5.8530 5.8900 5.8900 9.0729 9.0729 11.4561 11.4561 12.1832 12.1832 12.6887 12.6890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 2808 PWs) bands (ev): -20.6174 -20.6174 -20.4731 -20.4731 -8.5600 -8.5600 -5.5570 -5.5570 -5.2020 -5.2020 -4.7137 -4.7137 -4.4708 -4.4708 -4.3651 -4.3651 -3.9437 -3.9437 5.6599 5.6599 5.7303 5.7303 5.7812 5.7812 9.2793 9.2793 11.2622 11.2622 11.9344 11.9344 12.4889 12.4889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 2824 PWs) bands (ev): -20.5469 -20.5469 -20.5454 -20.5454 -8.5523 -8.5523 -5.3618 -5.3618 -5.2351 -5.2351 -4.5485 -4.5485 -4.4677 -4.4677 -4.4396 -4.4396 -4.2854 -4.2854 5.7179 5.7179 5.7508 5.7508 5.7879 5.7879 9.5364 9.5364 11.9426 11.9426 12.0221 12.0221 12.0675 12.0675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 2819 PWs) bands (ev): -20.5860 -20.5860 -20.5029 -20.5029 -8.5789 -8.5789 -5.5229 -5.5229 -5.2930 -5.2930 -4.7888 -4.7888 -4.4190 -4.4190 -4.1564 -4.1564 -4.0742 -4.0742 5.6214 5.6214 5.8117 5.8117 5.8410 5.8410 9.3230 9.3230 11.5205 11.5205 12.1038 12.1038 12.2796 12.2796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 2820 PWs) bands (ev): -20.6124 -20.6124 -20.4695 -20.4695 -8.6306 -8.6306 -5.7273 -5.7273 -5.3931 -5.3931 -5.0479 -5.0479 -4.2542 -4.2542 -3.8709 -3.8709 -3.7924 -3.7924 5.3789 5.3789 5.9570 5.9570 5.9752 5.9752 9.0039 9.0039 11.2932 11.2932 11.8272 11.8272 11.8483 11.8483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 2794 PWs) bands (ev): -20.6215 -20.6215 -20.4569 -20.4569 -8.6560 -8.6560 -5.7983 -5.7983 -5.4104 -5.4104 -5.1895 -5.1895 -4.1680 -4.1680 -3.7608 -3.7608 -3.6735 -3.6735 5.2660 5.2660 6.0324 6.0324 6.0493 6.0493 8.7552 8.7552 11.4706 11.4706 11.6149 11.6149 11.6369 11.6369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 2805 PWs) bands (ev): -20.6908 -20.6908 -20.4025 -20.4025 -8.5090 -8.5090 -5.6550 -5.6550 -5.0814 -5.0814 -4.9482 -4.9482 -4.4291 -4.4291 -4.1888 -4.1888 -3.8625 -3.8625 5.3121 5.3121 5.7288 5.7288 5.7497 5.7497 9.2170 9.2170 10.5188 10.5188 11.2592 11.2592 12.4352 12.4356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 2818 PWs) bands (ev): -20.7148 -20.7148 -20.3816 -20.3816 -8.4723 -8.4723 -5.6404 -5.6404 -4.9729 -4.9729 -4.8571 -4.8571 -4.6458 -4.6458 -4.1735 -4.1735 -3.8743 -3.8743 5.4029 5.4029 5.5481 5.5481 5.6772 5.6772 8.9192 8.9192 10.7459 10.7459 11.2755 11.2755 11.7638 11.7638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 2802 PWs) bands (ev): -20.6265 -20.6265 -20.4604 -20.4604 -8.5857 -8.5857 -5.6694 -5.6694 -5.2658 -5.2658 -4.9090 -4.9090 -4.3714 -4.3714 -4.1305 -4.1305 -3.8220 -3.8220 5.4591 5.4591 5.8436 5.8436 5.8762 5.8762 9.2258 9.2258 10.9072 10.9072 11.7934 11.7934 12.5468 12.5468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 2808 PWs) bands (ev): -20.5421 -20.5421 -20.5417 -20.5417 -8.6253 -8.6253 -5.6689 -5.6689 -5.3574 -5.3574 -4.7311 -4.7311 -4.6064 -4.6064 -3.9096 -3.9096 -3.8970 -3.8970 5.7172 5.7172 5.7360 5.7360 5.9427 5.9427 9.1448 9.1448 11.6049 11.6049 11.6955 11.6955 12.3144 12.3144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 2819 PWs) bands (ev): -20.5860 -20.5860 -20.5029 -20.5029 -8.5789 -8.5789 -5.5229 -5.5229 -5.2930 -5.2930 -4.7888 -4.7888 -4.4190 -4.4190 -4.1564 -4.1564 -4.0742 -4.0742 5.6214 5.6214 5.8117 5.8117 5.8410 5.8410 9.3230 9.3230 11.5205 11.5205 12.1038 12.1038 12.2796 12.2796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 2808 PWs) bands (ev): -20.6174 -20.6174 -20.4731 -20.4731 -8.5600 -8.5600 -5.5570 -5.5570 -5.2020 -5.2020 -4.7137 -4.7137 -4.4708 -4.4708 -4.3651 -4.3651 -3.9437 -3.9437 5.6599 5.6599 5.7303 5.7303 5.7812 5.7812 9.2793 9.2793 11.2622 11.2622 11.9344 11.9344 12.4889 12.4889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 2802 PWs) bands (ev): -20.6265 -20.6265 -20.4604 -20.4604 -8.5857 -8.5857 -5.6694 -5.6694 -5.2658 -5.2658 -4.9090 -4.9090 -4.3714 -4.3714 -4.1305 -4.1305 -3.8220 -3.8220 5.4591 5.4591 5.8436 5.8436 5.8762 5.8762 9.2258 9.2258 10.9072 10.9072 11.7934 11.7934 12.5468 12.5468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 2820 PWs) bands (ev): -20.6124 -20.6124 -20.4695 -20.4695 -8.6306 -8.6306 -5.7273 -5.7273 -5.3931 -5.3931 -5.0479 -5.0479 -4.2542 -4.2542 -3.8709 -3.8709 -3.7924 -3.7924 5.3789 5.3789 5.9570 5.9570 5.9752 5.9752 9.0039 9.0039 11.2932 11.2932 11.8272 11.8272 11.8483 11.8483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 2814 PWs) bands (ev): -20.5813 -20.5813 -20.4990 -20.4990 -8.6512 -8.6512 -5.7537 -5.7537 -5.4032 -5.4032 -4.9547 -4.9547 -4.4047 -4.4047 -3.7866 -3.7866 -3.7833 -3.7833 5.5146 5.5146 5.8924 5.8924 6.0082 6.0082 9.0008 9.0008 11.4742 11.4742 11.5143 11.5143 12.4817 12.4817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 2808 PWs) bands (ev): -20.5421 -20.5421 -20.5417 -20.5417 -8.6253 -8.6253 -5.6689 -5.6689 -5.3574 -5.3574 -4.7311 -4.7311 -4.6064 -4.6064 -3.9096 -3.9096 -3.8970 -3.8970 5.7172 5.7172 5.7360 5.7360 5.9427 5.9427 9.1448 9.1448 11.6049 11.6049 11.6955 11.6955 12.3144 12.3144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 2798 PWs) bands (ev): -20.5422 -20.5422 -20.5416 -20.5416 -8.6254 -8.6254 -5.6418 -5.6418 -5.3924 -5.3924 -4.8125 -4.8125 -4.4636 -4.4636 -4.0491 -4.0491 -3.8110 -3.8110 5.6614 5.6614 5.8530 5.8530 5.8900 5.8900 9.0729 9.0729 11.4561 11.4561 12.1832 12.1832 12.6890 12.6893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 2808 PWs) bands (ev): -20.5421 -20.5421 -20.5417 -20.5417 -8.6253 -8.6253 -5.6689 -5.6689 -5.3574 -5.3574 -4.7311 -4.7311 -4.6064 -4.6064 -3.9096 -3.9096 -3.8970 -3.8970 5.7172 5.7172 5.7360 5.7360 5.9427 5.9427 9.1448 9.1448 11.6049 11.6049 11.6955 11.6955 12.3144 12.3144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5272 ev ! total energy = -150.83667710 Ry Harris-Foulkes estimate = -150.83667710 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -33.48083281 Ry hartree contribution = 27.68152495 Ry xc contribution = -46.30281961 Ry ewald contribution = -98.73454963 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Rb2O.save init_run : 0.73s CPU 0.79s WALL ( 1 calls) electrons : 26.13s CPU 28.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.55s CPU 0.58s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 21.10s CPU 21.65s WALL ( 15 calls) sum_band : 4.36s CPU 4.41s WALL ( 15 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.06s WALL ( 16 calls) newd : 0.55s CPU 0.56s WALL ( 16 calls) mix_rho : 0.04s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 992 calls) cegterg : 20.27s CPU 20.66s WALL ( 480 calls) Called by sum_band: sum_band:bec : 0.92s CPU 1.00s WALL ( 480 calls) addusdens : 0.29s CPU 0.29s WALL ( 15 calls) Called by *egterg: h_psi : 13.42s CPU 13.93s WALL ( 2016 calls) s_psi : 0.39s CPU 0.44s WALL ( 2016 calls) g_psi : 0.02s CPU 0.02s WALL ( 1504 calls) cdiaghg : 5.68s CPU 5.51s WALL ( 1984 calls) cegterg:over : 0.41s CPU 0.40s WALL ( 1504 calls) cegterg:upda : 0.33s CPU 0.31s WALL ( 1504 calls) cegterg:last : 0.13s CPU 0.14s WALL ( 480 calls) cdiaghg:chol : 0.33s CPU 0.30s WALL ( 1984 calls) cdiaghg:inve : 0.08s CPU 0.08s WALL ( 1984 calls) cdiaghg:para : 0.39s CPU 0.36s WALL ( 3968 calls) Called by h_psi: h_psi:vloc : 12.31s CPU 12.82s WALL ( 2016 calls) h_psi:vnl : 1.09s CPU 1.09s WALL ( 2016 calls) add_vuspsi : 0.58s CPU 0.57s WALL ( 2016 calls) General routines calbec : 0.64s CPU 0.70s WALL ( 2496 calls) fft : 0.12s CPU 0.14s WALL ( 480 calls) ffts : 0.02s CPU 0.02s WALL ( 124 calls) fftw : 14.11s CPU 14.50s WALL ( 184256 calls) interpolate : 0.06s CPU 0.06s WALL ( 124 calls) Parallel routines fft_scatter : 5.44s CPU 5.64s WALL ( 184860 calls) PWSCF : 28.82s CPU 31.82s WALL This run was terminated on: 21: 2:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=