Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:30 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 38 26 8 929 542 91 Max 39 27 9 933 561 93 Sum 1369 955 295 33487 19891 3287 bravais-lattice index = 14 lattice parameter (alat) = 8.7497 a.u. unit-cell volume = 473.6554 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 259.0000 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)= 8.749687 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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 Cl 7.00 35.45300 Cl( 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 33487 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 19891 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 150, 24) NL pseudopotentials 0.08 Mb ( 75, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 930) G-vector shells 0.00 Mb ( 280) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 150, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 15.97714, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 28.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.45E-04, avg # of iterations = 2.7 total cpu time spent up to now is 7.6 secs total energy = -94.04755487 Ry Harris-Foulkes estimate = -94.10297384 Ry estimated scf accuracy < 0.08415434 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 3.0 total cpu time spent up to now is 9.6 secs total energy = -94.07139883 Ry Harris-Foulkes estimate = -94.08715812 Ry estimated scf accuracy < 0.03030288 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 2.5 total cpu time spent up to now is 11.5 secs total energy = -94.07816462 Ry Harris-Foulkes estimate = -94.07791760 Ry estimated scf accuracy < 0.00045731 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 7.2 total cpu time spent up to now is 14.5 secs total energy = -94.07824575 Ry Harris-Foulkes estimate = -94.07824429 Ry estimated scf accuracy < 0.00000533 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 2.0 total cpu time spent up to now is 16.3 secs total energy = -94.07824754 Ry Harris-Foulkes estimate = -94.07824681 Ry estimated scf accuracy < 0.00000061 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-09, avg # of iterations = 2.0 total cpu time spent up to now is 18.1 secs total energy = -94.07824775 Ry Harris-Foulkes estimate = -94.07824779 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-10, avg # of iterations = 2.0 total cpu time spent up to now is 19.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev): -22.7294 -22.7294 -10.8606 -10.8606 -7.3789 -7.3789 -6.5001 -6.5001 -6.5001 -6.5001 1.0584 1.0584 1.1938 1.1938 1.1938 1.1938 6.1971 6.1971 9.1388 9.1388 9.1388 9.1388 9.1523 9.1523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2526 PWs) bands (ev): -22.7261 -22.7261 -10.8738 -10.8738 -7.3770 -7.3770 -6.5025 -6.5025 -6.4984 -6.4984 0.9174 0.9174 1.0653 1.0653 1.1218 1.1218 6.6707 6.6707 9.0040 9.0040 9.3965 9.3965 9.4046 9.4046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2496 PWs) bands (ev): -22.7188 -22.7188 -10.9031 -10.9031 -7.3729 -7.3729 -6.5077 -6.5077 -6.4945 -6.4945 0.5562 0.5562 0.8971 0.8971 0.9679 0.9679 7.7791 7.7791 8.9409 8.9409 10.1296 10.1296 10.1359 10.1359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2485 PWs) bands (ev): -22.7129 -22.7129 -10.9263 -10.9263 -7.3698 -7.3698 -6.5118 -6.5118 -6.4915 -6.4915 0.2977 0.2977 0.7826 0.7826 0.8513 0.8513 8.7851 8.7851 9.1282 9.1282 11.1114 11.1115 11.1242 11.1242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2526 PWs) bands (ev): -22.7261 -22.7261 -10.8738 -10.8738 -7.3770 -7.3770 -6.5025 -6.5025 -6.4984 -6.4984 0.9174 0.9174 1.0653 1.0653 1.1218 1.1218 6.6707 6.6707 9.0040 9.0040 9.3965 9.3965 9.4046 9.4046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2529 PWs) bands (ev): -22.7251 -22.7251 -10.8733 -10.8733 -7.3822 -7.3822 -6.5215 -6.5215 -6.4913 -6.4913 0.8194 0.8194 1.0843 1.0843 1.1642 1.1642 6.7639 6.7639 8.6301 8.6302 9.6664 9.6664 9.6814 9.6814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2513 PWs) bands (ev): -22.7192 -22.7192 -10.8862 -10.8862 -7.3910 -7.3910 -6.5359 -6.5359 -6.5058 -6.5058 0.6040 0.6040 0.9750 0.9750 1.0648 1.0648 7.5666 7.5666 8.4317 8.4317 10.2649 10.2649 10.4047 10.4047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2499 PWs) bands (ev): -22.7129 -22.7129 -10.9027 -10.9027 -7.3972 -7.3972 -6.5413 -6.5413 -6.5251 -6.5251 0.4401 0.4401 0.8281 0.8281 0.9194 0.9194 8.5649 8.5649 8.7668 8.7668 10.9209 10.9209 11.3229 11.3229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2488 PWs) bands (ev): -22.7109 -22.7109 -10.9103 -10.9103 -7.3971 -7.3971 -6.5549 -6.5549 -6.5113 -6.5113 0.3684 0.3684 0.7941 0.7941 0.8619 0.8619 8.9034 8.9034 9.1607 9.1607 11.0991 11.0991 11.2967 11.2967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2488 PWs) bands (ev): -22.7148 -22.7148 -10.9035 -10.9035 -7.3900 -7.3900 -6.5492 -6.5492 -6.4925 -6.4925 0.4506 0.4506 0.8291 0.8291 0.9743 0.9743 8.3069 8.3069 8.8739 8.8739 10.3432 10.3432 10.9283 10.9283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2515 PWs) bands (ev): -22.7216 -22.7216 -10.8874 -10.8874 -7.3805 -7.3805 -6.5258 -6.5258 -6.4874 -6.4874 0.6866 0.6866 0.9463 0.9463 1.0948 1.0948 7.2947 7.2947 8.7909 8.7909 9.6334 9.6334 10.1478 10.1478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2496 PWs) bands (ev): -22.7188 -22.7188 -10.9031 -10.9031 -7.3729 -7.3729 -6.5077 -6.5077 -6.4945 -6.4945 0.5562 0.5562 0.8971 0.8971 0.9679 0.9679 7.7791 7.7791 8.9409 8.9409 10.1296 10.1296 10.1359 10.1359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2513 PWs) bands (ev): -22.7192 -22.7192 -10.8862 -10.8862 -7.3910 -7.3910 -6.5359 -6.5359 -6.5058 -6.5058 0.6040 0.6040 0.9750 0.9750 1.0648 1.0648 7.5666 7.5666 8.4317 8.4317 10.2649 10.2650 10.4047 10.4047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2501 PWs) bands (ev): -22.7157 -22.7157 -10.8656 -10.8656 -7.4280 -7.4280 -6.5697 -6.5697 -6.5627 -6.5627 0.5955 0.5955 1.0254 1.0254 1.1194 1.1194 7.8557 7.8557 7.8617 7.8617 10.7250 10.7250 11.0866 11.0866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2481 PWs) bands (ev): -22.7109 -22.7109 -10.8563 -10.8563 -7.4581 -7.4581 -6.6257 -6.6257 -6.5792 -6.5792 0.6456 0.6456 0.9353 0.9353 1.0350 1.0350 7.8302 7.8302 8.7000 8.7000 11.2128 11.2128 11.3018 11.3018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2508 PWs) bands (ev): -22.7084 -22.7084 -10.8655 -10.8655 -7.4606 -7.4606 -6.6459 -6.6459 -6.5571 -6.5571 0.6245 0.6245 0.8523 0.8523 0.9145 0.9145 8.3369 8.3369 9.5089 9.5089 10.7882 10.7882 11.0167 11.0167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2500 PWs) bands (ev): -22.7102 -22.7102 -10.8867 -10.8867 -7.4305 -7.4305 -6.6115 -6.6115 -6.5186 -6.5186 0.4766 0.4766 0.8188 0.8188 0.9460 0.9460 8.7666 8.7666 9.1318 9.1318 10.5532 10.5532 11.0131 11.0131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2488 PWs) bands (ev): -22.7148 -22.7148 -10.9035 -10.9035 -7.3900 -7.3900 -6.5492 -6.5492 -6.4925 -6.4925 0.4506 0.4506 0.8291 0.8291 0.9743 0.9743 8.3069 8.3069 8.8739 8.8739 10.3432 10.3432 10.9283 10.9283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2485 PWs) bands (ev): -22.7129 -22.7129 -10.9263 -10.9263 -7.3698 -7.3698 -6.5118 -6.5118 -6.4915 -6.4915 0.2977 0.2977 0.7826 0.7826 0.8513 0.8513 8.7851 8.7851 9.1282 9.1282 11.1114 11.1114 11.1242 11.1242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2499 PWs) bands (ev): -22.7129 -22.7129 -10.9027 -10.9027 -7.3972 -7.3972 -6.5413 -6.5413 -6.5251 -6.5251 0.4401 0.4401 0.8281 0.8281 0.9194 0.9194 8.5649 8.5649 8.7668 8.7668 10.9209 10.9209 11.3229 11.3229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2481 PWs) bands (ev): -22.7109 -22.7109 -10.8563 -10.8563 -7.4581 -7.4581 -6.6257 -6.6257 -6.5792 -6.5792 0.6456 0.6456 0.9353 0.9353 1.0350 1.0350 7.8302 7.8302 8.7000 8.7000 11.2128 11.2128 11.3018 11.3018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2478 PWs) bands (ev): -22.7084 -22.7084 -10.8214 -10.8214 -7.5092 -7.5092 -6.7023 -6.7023 -6.6087 -6.6087 0.7779 0.7779 1.0023 1.0023 1.1025 1.1025 7.4028 7.4028 9.0045 9.0045 11.1526 11.1526 11.1964 11.1964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2498 PWs) bands (ev): -22.7073 -22.7073 -10.8254 -10.8254 -7.5113 -7.5113 -6.7103 -6.7103 -6.5992 -6.5992 0.8360 0.8360 0.9121 0.9121 1.0260 1.0260 7.6113 7.6113 9.6318 9.6318 10.4797 10.4797 11.3571 11.3576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2508 PWs) bands (ev): -22.7084 -22.7084 -10.8655 -10.8655 -7.4606 -7.4606 -6.6459 -6.6459 -6.5571 -6.5571 0.6245 0.6245 0.8523 0.8523 0.9145 0.9145 8.3369 8.3369 9.5089 9.5089 10.7882 10.7882 11.0167 11.0167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2488 PWs) bands (ev): -22.7109 -22.7109 -10.9103 -10.9103 -7.3971 -7.3971 -6.5549 -6.5549 -6.5113 -6.5113 0.3684 0.3684 0.7941 0.7941 0.8619 0.8619 8.9034 8.9034 9.1607 9.1607 11.0991 11.0991 11.2967 11.2967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2513 PWs) bands (ev): -22.7192 -22.7192 -10.8862 -10.8862 -7.3910 -7.3910 -6.5359 -6.5359 -6.5058 -6.5058 0.6040 0.6040 0.9750 0.9750 1.0648 1.0648 7.5666 7.5666 8.4317 8.4317 10.2649 10.2649 10.4047 10.4048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2515 PWs) bands (ev): -22.7216 -22.7216 -10.8874 -10.8874 -7.3805 -7.3805 -6.5258 -6.5258 -6.4874 -6.4874 0.6866 0.6866 0.9463 0.9463 1.0948 1.0948 7.2947 7.2947 8.7909 8.7909 9.6334 9.6334 10.1478 10.1478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2484 PWs) bands (ev): -22.7139 -22.7139 -10.8832 -10.8832 -7.4164 -7.4164 -6.5775 -6.5775 -6.5272 -6.5272 0.5336 0.5336 0.8816 0.8816 1.0334 1.0334 8.3002 8.3002 8.3166 8.3166 10.8856 10.8857 10.9450 10.9450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2489 PWs) bands (ev): -22.7096 -22.7096 -10.8804 -10.8804 -7.4383 -7.4383 -6.6207 -6.6207 -6.5335 -6.5335 0.5283 0.5283 0.8298 0.8298 0.9293 0.9293 8.6861 8.6861 9.0148 9.0148 10.7132 10.7132 11.3092 11.3092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2499 PWs) bands (ev): -22.7129 -22.7129 -10.9027 -10.9027 -7.3972 -7.3972 -6.5413 -6.5413 -6.5251 -6.5251 0.4401 0.4401 0.8281 0.8281 0.9194 0.9194 8.5649 8.5649 8.7668 8.7668 10.9209 10.9209 11.3229 11.3229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2488 PWs) bands (ev): -22.7148 -22.7148 -10.9035 -10.9035 -7.3900 -7.3900 -6.5492 -6.5492 -6.4925 -6.4925 0.4506 0.4506 0.8291 0.8291 0.9743 0.9743 8.3069 8.3069 8.8739 8.8739 10.3432 10.3432 10.9283 10.9283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2484 PWs) bands (ev): -22.7139 -22.7139 -10.8832 -10.8832 -7.4164 -7.4164 -6.5775 -6.5775 -6.5272 -6.5272 0.5336 0.5336 0.8816 0.8816 1.0334 1.0334 8.3002 8.3002 8.3166 8.3166 10.8856 10.8857 10.9450 10.9450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2481 PWs) bands (ev): -22.7109 -22.7109 -10.8563 -10.8563 -7.4581 -7.4581 -6.6257 -6.6257 -6.5792 -6.5792 0.6456 0.6456 0.9353 0.9353 1.0350 1.0350 7.8302 7.8302 8.7000 8.7000 11.2128 11.2128 11.3018 11.3018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2485 PWs) bands (ev): -22.7080 -22.7080 -10.8425 -10.8425 -7.4887 -7.4887 -6.6868 -6.6868 -6.5755 -6.5755 0.7424 0.7424 0.8737 0.8737 1.0061 1.0061 7.9264 7.9264 9.3852 9.3852 10.4636 10.4636 11.3945 11.3946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2504 PWs) bands (ev): -22.7075 -22.7075 -10.8531 -10.8531 -7.4811 -7.4811 -6.6871 -6.6871 -6.5518 -6.5518 0.6629 0.6629 0.8899 0.8899 0.9222 0.9222 8.5454 8.5454 9.2361 9.2361 10.5529 10.5529 10.7067 10.7068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2489 PWs) bands (ev): -22.7096 -22.7096 -10.8804 -10.8804 -7.4383 -7.4383 -6.6207 -6.6207 -6.5335 -6.5335 0.5283 0.5283 0.8298 0.8298 0.9293 0.9293 8.6861 8.6861 9.0148 9.0148 10.7132 10.7132 11.3092 11.3092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2488 PWs) bands (ev): -22.7109 -22.7109 -10.9103 -10.9103 -7.3971 -7.3971 -6.5549 -6.5549 -6.5113 -6.5113 0.3684 0.3684 0.7941 0.7941 0.8619 0.8619 8.9034 8.9034 9.1607 9.1607 11.0991 11.0991 11.2967 11.2967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2489 PWs) bands (ev): -22.7096 -22.7096 -10.8804 -10.8804 -7.4383 -7.4383 -6.6207 -6.6207 -6.5335 -6.5335 0.5283 0.5283 0.8298 0.8298 0.9293 0.9293 8.6861 8.6861 9.0148 9.0148 10.7132 10.7132 11.3092 11.3092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2485 PWs) bands (ev): -22.7080 -22.7080 -10.8425 -10.8425 -7.4887 -7.4887 -6.6868 -6.6868 -6.5755 -6.5755 0.7424 0.7424 0.8737 0.8737 1.0061 1.0061 7.9264 7.9264 9.3852 9.3852 10.4636 10.4636 11.3945 11.3946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2498 PWs) bands (ev): -22.7073 -22.7073 -10.8254 -10.8254 -7.5113 -7.5113 -6.7103 -6.7103 -6.5992 -6.5992 0.8360 0.8360 0.9121 0.9121 1.0260 1.0260 7.6113 7.6113 9.6318 9.6318 10.4797 10.4797 11.3571 11.3571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2508 PWs) bands (ev): -22.7084 -22.7084 -10.8655 -10.8655 -7.4606 -7.4606 -6.6459 -6.6459 -6.5571 -6.5571 0.6245 0.6245 0.8523 0.8523 0.9145 0.9145 8.3369 8.3369 9.5089 9.5089 10.7882 10.7882 11.0167 11.0167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2489 PWs) bands (ev): -22.7096 -22.7096 -10.8804 -10.8804 -7.4383 -7.4383 -6.6207 -6.6207 -6.5335 -6.5335 0.5283 0.5283 0.8298 0.8298 0.9293 0.9293 8.6861 8.6861 9.0148 9.0148 10.7132 10.7132 11.3092 11.3092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2500 PWs) bands (ev): -22.7102 -22.7102 -10.8867 -10.8867 -7.4305 -7.4305 -6.6115 -6.6115 -6.5186 -6.5186 0.4766 0.4766 0.8188 0.8188 0.9460 0.9460 8.7666 8.7666 9.1318 9.1318 10.5532 10.5532 11.0131 11.0131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2504 PWs) bands (ev): -22.7075 -22.7075 -10.8531 -10.8531 -7.4811 -7.4811 -6.6871 -6.6871 -6.5518 -6.5518 0.6629 0.6629 0.8899 0.8899 0.9222 0.9222 8.5454 8.5454 9.2361 9.2361 10.5529 10.5529 10.7068 10.7068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.8772 ev ! total energy = -94.07824776 Ry Harris-Foulkes estimate = -94.07824776 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -20.20850779 Ry hartree contribution = 15.69202717 Ry xc contribution = -30.29695285 Ry ewald contribution = -59.26481429 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file RbCl.save init_run : 0.72s CPU 0.99s WALL ( 1 calls) electrons : 15.15s CPU 16.87s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.60s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 12.48s CPU 13.81s WALL ( 8 calls) sum_band : 2.36s CPU 2.40s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.30s CPU 0.31s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 748 calls) cegterg : 11.91s CPU 12.19s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.69s WALL ( 352 calls) addusdens : 0.18s CPU 0.19s WALL ( 8 calls) Called by *egterg: h_psi : 8.04s CPU 8.24s WALL ( 1621 calls) s_psi : 0.20s CPU 0.25s WALL ( 1621 calls) g_psi : 0.01s CPU 0.01s WALL ( 1225 calls) cdiaghg : 3.45s CPU 3.54s WALL ( 1533 calls) cegterg:over : 0.22s CPU 0.22s WALL ( 1225 calls) cegterg:upda : 0.19s CPU 0.18s WALL ( 1225 calls) cegterg:last : 0.07s CPU 0.07s WALL ( 352 calls) cdiaghg:chol : 0.19s CPU 0.19s WALL ( 1533 calls) cdiaghg:inve : 0.06s CPU 0.04s WALL ( 1533 calls) cdiaghg:para : 0.19s CPU 0.25s WALL ( 3066 calls) Called by h_psi: h_psi:vloc : 7.49s CPU 7.68s WALL ( 1621 calls) h_psi:vnl : 0.53s CPU 0.55s WALL ( 1621 calls) add_vuspsi : 0.32s CPU 0.31s WALL ( 1621 calls) General routines calbec : 0.27s CPU 0.30s WALL ( 1973 calls) fft : 0.05s CPU 0.05s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 8.29s CPU 8.52s WALL ( 110552 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 3.02s CPU 3.13s WALL ( 110858 calls) PWSCF : 18.29s CPU 23.24s WALL This run was terminated on: 17: 5:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=