Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 9 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 51 27 8 1365 544 90 Max 52 28 10 1368 560 93 Sum 1861 1005 301 49219 19913 3261 bravais-lattice index = 14 lattice parameter (alat) = 8.4981 a.u. unit-cell volume = 505.9002 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 8.498098 celldm(2)= 1.000000 celldm(3)= 0.824327 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 0.824327 ) 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 1.213110 ) PseudoPot. # 1 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 PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Rb 9.00 85.46780 Rb( 1.00) N 5.00 14.00670 N( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1733015), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3466030), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.5199044), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1666667 0.1733015), wk = 0.0317460 k( 7) = ( 0.0000000 0.1666667 0.3466030), wk = 0.0317460 k( 8) = ( 0.0000000 0.1666667 0.5199044), wk = 0.0317460 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730 k( 10) = ( 0.0000000 0.3333333 0.1733015), wk = 0.0317460 k( 11) = ( 0.0000000 0.3333333 0.3466030), wk = 0.0317460 k( 12) = ( 0.0000000 0.3333333 0.5199044), wk = 0.0317460 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 14) = ( 0.0000000 -0.5000000 0.1733015), wk = 0.0158730 k( 15) = ( 0.0000000 -0.5000000 0.3466030), wk = 0.0158730 k( 16) = ( 0.0000000 -0.5000000 0.5199044), wk = 0.0158730 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0158730 k( 18) = ( 0.1666667 0.1666667 0.1733015), wk = 0.0317460 k( 19) = ( 0.1666667 0.1666667 0.3466030), wk = 0.0317460 k( 20) = ( 0.1666667 0.1666667 0.5199044), wk = 0.0317460 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0317460 k( 22) = ( 0.1666667 0.3333333 0.1733015), wk = 0.0634921 k( 23) = ( 0.1666667 0.3333333 0.3466030), wk = 0.0634921 k( 24) = ( 0.1666667 0.3333333 0.5199044), wk = 0.0634921 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.1666667 -0.5000000 0.1733015), wk = 0.0317460 k( 27) = ( 0.1666667 -0.5000000 0.3466030), wk = 0.0317460 k( 28) = ( 0.1666667 -0.5000000 0.5199044), wk = 0.0317460 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0158730 k( 30) = ( 0.3333333 0.3333333 0.1733015), wk = 0.0317460 k( 31) = ( 0.3333333 0.3333333 0.3466030), wk = 0.0317460 k( 32) = ( 0.3333333 0.3333333 0.5199044), wk = 0.0317460 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0158730 k( 34) = ( 0.3333333 -0.5000000 0.1733015), wk = 0.0317460 k( 35) = ( 0.3333333 -0.5000000 0.3466030), wk = 0.0317460 k( 36) = ( 0.3333333 -0.5000000 0.5199044), wk = 0.0317460 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039683 k( 38) = ( -0.5000000 -0.5000000 0.1733015), wk = 0.0079365 k( 39) = ( -0.5000000 -0.5000000 0.3466030), wk = 0.0079365 k( 40) = ( -0.5000000 -0.5000000 0.5199044), wk = 0.0079365 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0317460 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0317460 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0317460 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0158730 k( 10) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0317460 k( 11) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0317460 k( 12) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0317460 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 14) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0158730 k( 15) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0158730 k( 16) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0158730 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0158730 k( 18) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0317460 k( 19) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0317460 k( 20) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0317460 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0317460 k( 22) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0634921 k( 23) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0634921 k( 24) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0634921 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0317460 k( 27) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0317460 k( 28) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0317460 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0158730 k( 30) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0317460 k( 31) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0317460 k( 32) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0317460 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0158730 k( 34) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0317460 k( 35) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0317460 k( 36) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0317460 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039683 k( 38) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0079365 k( 39) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0079365 k( 40) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0079365 Dense grid: 49219 G-vectors FFT dimensions: ( 50, 50, 40) Smooth grid: 19913 G-vectors FFT dimensions: ( 36, 36, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 146, 32) NL pseudopotentials 0.08 Mb ( 73, 76) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1367) G-vector shells 0.01 Mb ( 709) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 146, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 23.97713, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 22.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 4.3 secs total energy = -119.58733835 Ry Harris-Foulkes estimate = -120.15874409 Ry estimated scf accuracy < 0.75654455 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 4.5 total cpu time spent up to now is 6.4 secs total energy = -119.54217295 Ry Harris-Foulkes estimate = -120.36522094 Ry estimated scf accuracy < 2.15626327 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 3.0 total cpu time spent up to now is 8.0 secs total energy = -119.92430615 Ry Harris-Foulkes estimate = -119.94014202 Ry estimated scf accuracy < 0.05085443 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 3.1 total cpu time spent up to now is 9.5 secs total energy = -119.92848928 Ry Harris-Foulkes estimate = -119.93203433 Ry estimated scf accuracy < 0.00924107 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-05, avg # of iterations = 3.6 total cpu time spent up to now is 11.1 secs total energy = -119.92908934 Ry Harris-Foulkes estimate = -119.93033104 Ry estimated scf accuracy < 0.00336631 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 3.6 total cpu time spent up to now is 12.7 secs total energy = -119.92960898 Ry Harris-Foulkes estimate = -119.92967604 Ry estimated scf accuracy < 0.00041497 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 3.6 total cpu time spent up to now is 14.2 secs total energy = -119.92963273 Ry Harris-Foulkes estimate = -119.92963757 Ry estimated scf accuracy < 0.00002006 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-08, avg # of iterations = 3.1 total cpu time spent up to now is 15.7 secs total energy = -119.92963598 Ry Harris-Foulkes estimate = -119.92963603 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 2.9 total cpu time spent up to now is 17.2 secs total energy = -119.92963602 Ry Harris-Foulkes estimate = -119.92963604 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 2.5 total cpu time spent up to now is 18.7 secs total energy = -119.92963603 Ry Harris-Foulkes estimate = -119.92963603 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-11, avg # of iterations = 1.9 total cpu time spent up to now is 19.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2495 PWs) bands (ev): -22.2875 -22.2875 -19.8089 -19.8089 -15.0364 -15.0364 -9.5788 -9.5788 -6.9109 -6.9109 -6.1533 -6.1533 -5.9030 -5.9030 -4.0529 -4.0529 -4.0043 -4.0043 4.6454 4.6454 4.6597 4.6597 5.6943 5.6943 7.4374 7.4374 7.4565 7.4565 8.0318 8.1335 8.1335 9.7071 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 0.1733 ( 2507 PWs) bands (ev): -22.2746 -22.2746 -19.7428 -19.7428 -15.2764 -15.2764 -9.2941 -9.2941 -6.9254 -6.9254 -6.1179 -6.1179 -6.0153 -6.0153 -3.9190 -3.9190 -3.8761 -3.8761 3.4455 3.4455 3.4614 3.4614 6.0532 6.0532 7.5639 7.5639 8.3245 8.3245 8.8002 8.8002 8.8190 8.8190 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 0.3466 ( 2467 PWs) bands (ev): -22.2454 -22.2454 -19.5771 -19.5771 -15.7810 -15.7810 -8.6918 -8.6918 -7.0057 -7.0057 -6.2002 -6.2002 -6.0396 -6.0396 -3.5511 -3.5511 -3.5224 -3.5224 1.7895 1.7895 1.8087 1.8087 6.5340 6.5340 7.0466 7.0466 8.8665 8.8665 10.2473 10.2473 10.7685 10.7689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5199 ( 2458 PWs) bands (ev): -22.2218 -22.2218 -19.4207 -19.4207 -16.1722 -16.1722 -8.2290 -8.2290 -7.1229 -7.1229 -6.2788 -6.2788 -5.9779 -5.9779 -3.1405 -3.1405 -3.1259 -3.1259 0.6751 0.6751 0.6995 0.6995 5.8794 5.8794 8.1913 8.1913 9.4620 9.4620 9.5568 9.5568 10.6937 10.6937 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 0.1667-0.0000 ( 2494 PWs) bands (ev): -22.2842 -22.2842 -19.8107 -19.8107 -15.0360 -15.0360 -9.5878 -9.5878 -6.9002 -6.9002 -6.1326 -6.1326 -5.8967 -5.8967 -4.1145 -4.1145 -4.0602 -4.0602 4.6387 4.6387 4.6622 4.6622 5.9886 5.9886 7.2815 7.2815 7.3869 7.3869 8.0186 8.0186 8.4416 8.4416 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 0.6893 0.6893 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1733 ( 2486 PWs) bands (ev): -22.2715 -22.2715 -19.7442 -19.7442 -15.2763 -15.2763 -9.3035 -9.3035 -6.9171 -6.9171 -6.1010 -6.1010 -6.0102 -6.0102 -3.9718 -3.9718 -3.9237 -3.9237 3.4039 3.4039 3.4436 3.4436 6.3629 6.3629 7.5548 7.5548 8.4196 8.4196 8.7631 8.7631 8.8391 8.8391 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 0.1667 0.3466 ( 2488 PWs) bands (ev): -22.2428 -22.2428 -19.5773 -19.5773 -15.7820 -15.7820 -8.7026 -8.7026 -7.0022 -7.0022 -6.1979 -6.1979 -6.0283 -6.0283 -3.5835 -3.5835 -3.5495 -3.5495 1.7279 1.7279 1.7738 1.7738 6.5382 6.5382 7.3130 7.3130 9.0446 9.0446 10.3226 10.3226 10.7558 10.7559 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 0.1796 0.1796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.5199 ( 2476 PWs) bands (ev): -22.2196 -22.2196 -19.4198 -19.4198 -16.1740 -16.1740 -8.2420 -8.2420 -7.1218 -7.1218 -6.2770 -6.2770 -5.9721 -5.9721 -3.1498 -3.1498 -3.1295 -3.1295 0.5951 0.5951 0.6474 0.6474 5.8677 5.8677 8.2918 8.2918 9.5129 9.5129 9.9008 9.9008 10.6021 10.6022 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 0.3333-0.0000 ( 2482 PWs) bands (ev): -22.2775 -22.2775 -19.8144 -19.8144 -15.0348 -15.0348 -9.6060 -9.6060 -6.8783 -6.8783 -6.0876 -6.0876 -5.8819 -5.8819 -4.2597 -4.2597 -4.1518 -4.1518 4.6184 4.6184 4.6754 4.6754 6.6320 6.6320 7.1539 7.1539 7.2784 7.2784 7.9912 7.9912 8.8889 8.8889 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 0.7365 0.7365 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1733 ( 2500 PWs) bands (ev): -22.2652 -22.2652 -19.7469 -19.7469 -15.2762 -15.2762 -9.3223 -9.3223 -6.9001 -6.9001 -6.0664 -6.0664 -5.9965 -5.9965 -4.0958 -4.0958 -4.0018 -4.0018 3.3193 3.3193 3.4207 3.4207 7.1101 7.1101 7.5447 7.5447 8.3702 8.3702 8.6862 8.6862 9.0400 9.0400 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 0.3333 0.3466 ( 2489 PWs) bands (ev): -22.2375 -22.2375 -19.5778 -19.5778 -15.7837 -15.7837 -8.7242 -8.7242 -6.9952 -6.9952 -6.1933 -6.1933 -6.0039 -6.0039 -3.6602 -3.6602 -3.5918 -3.5918 1.6019 1.6019 1.7204 1.7204 6.5231 6.5231 7.9394 7.9394 9.1193 9.1193 10.4686 10.4686 10.7311 10.7311 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 0.3333 0.5199 ( 2489 PWs) bands (ev): -22.2151 -22.2151 -19.4181 -19.4181 -16.1776 -16.1776 -8.2679 -8.2679 -7.1198 -7.1198 -6.2732 -6.2732 -5.9594 -5.9594 -3.1745 -3.1745 -3.1304 -3.1304 0.4278 0.4278 0.5628 0.5628 5.8393 5.8393 8.1907 8.1907 9.8983 9.8983 10.4147 10.4147 10.9224 10.9226 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 = 0.0000-0.5000 0.0000 ( 2494 PWs) bands (ev): -22.2741 -22.2741 -19.8162 -19.8162 -15.0343 -15.0343 -9.6151 -9.6151 -6.8670 -6.8670 -6.0631 -6.0631 -5.8731 -5.8731 -4.3349 -4.3349 -4.1964 -4.1964 4.6079 4.6079 4.6827 4.6827 6.7781 6.7781 7.2294 7.2294 7.4866 7.4866 7.9765 7.9765 8.7994 8.7994 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 0.9903 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1733 ( 2484 PWs) bands (ev): -22.2621 -22.2621 -19.7483 -19.7483 -15.2760 -15.2760 -9.3317 -9.3317 -6.8914 -6.8914 -6.0496 -6.0496 -5.9868 -5.9868 -4.1596 -4.1596 -4.0394 -4.0394 3.2805 3.2805 3.4100 3.4100 7.4674 7.4674 7.7549 7.7549 8.4139 8.4139 8.6538 8.6538 8.7260 8.7260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3466 ( 2488 PWs) bands (ev): -22.2349 -22.2349 -19.5780 -19.5780 -15.7847 -15.7847 -8.7351 -8.7351 -6.9917 -6.9917 -6.1910 -6.1910 -5.9907 -5.9907 -3.6995 -3.6995 -3.6121 -3.6121 1.5434 1.5434 1.6950 1.6950 6.5103 6.5103 8.3933 8.3933 8.9122 8.9122 10.3684 10.3684 10.7326 10.7326 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 = 0.0000-0.5000 0.5199 ( 2488 PWs) bands (ev): -22.2129 -22.2129 -19.4172 -19.4172 -16.1795 -16.1795 -8.2808 -8.2808 -7.1190 -7.1190 -6.2713 -6.2713 -5.9526 -5.9526 -3.1872 -3.1872 -3.1304 -3.1304 0.3483 0.3483 0.5218 0.5218 5.8224 5.8224 8.0751 8.0751 10.1887 10.1887 10.3260 10.3260 11.1846 11.1846 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 0.1667-0.0000 ( 2501 PWs) bands (ev): -22.2812 -22.2812 -19.8117 -19.8117 -15.0354 -15.0354 -9.5918 -9.5918 -6.9079 -6.9079 -6.1385 -6.1385 -5.8894 -5.8894 -4.2068 -4.2068 -4.0267 -4.0267 4.6217 4.6217 4.6621 4.6621 6.2577 6.2577 7.2079 7.2079 7.3496 7.3496 8.0186 8.0186 8.7415 8.7415 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 0.9980 0.9980 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1733 ( 2495 PWs) bands (ev): -22.2687 -22.2687 -19.7448 -19.7448 -15.2760 -15.2760 -9.3076 -9.3076 -6.9233 -6.9233 -6.1169 -6.1169 -5.9970 -5.9970 -4.0476 -4.0476 -3.8997 -3.8997 3.3853 3.3853 3.4222 3.4222 6.6332 6.6332 7.5594 7.5594 8.5243 8.5243 8.5931 8.5931 9.0998 9.0998 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 0.1667 0.3466 ( 2488 PWs) bands (ev): -22.2404 -22.2404 -19.5772 -19.5772 -15.7822 -15.7822 -8.7074 -8.7074 -7.0054 -7.0054 -6.2088 -6.2088 -6.0268 -6.0268 -3.6199 -3.6199 -3.5497 -3.5497 1.6767 1.6767 1.7699 1.7699 6.5469 6.5469 7.5469 7.5469 9.2219 9.2219 10.3857 10.3857 10.8422 10.8424 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 0.1667 0.5199 ( 2490 PWs) bands (ev): -22.2175 -22.2175 -19.4190 -19.4190 -16.1749 -16.1749 -8.2479 -8.2479 -7.1230 -7.1230 -6.2850 -6.2850 -5.9763 -5.9763 -3.1616 -3.1616 -3.1377 -3.1377 0.5088 0.5088 0.6640 0.6640 5.8670 5.8670 8.3749 8.3749 9.7467 9.7467 9.8379 9.8379 10.4440 10.4440 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 0.3333-0.0000 ( 2502 PWs) bands (ev): -22.2752 -22.2752 -19.8137 -19.8137 -15.0344 -15.0344 -9.6001 -9.6001 -6.9166 -6.9166 -6.1508 -6.1508 -5.8893 -5.8893 -4.2648 -4.2648 -4.0749 -4.0749 4.5981 4.5981 4.6521 4.6521 6.8290 6.8290 7.1780 7.1780 7.2976 7.2976 8.0179 8.0179 9.1724 9.1724 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 0.9998 0.9998 0.4051 0.4051 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1733 ( 2504 PWs) bands (ev): -22.2631 -22.2631 -19.7462 -19.7462 -15.2755 -15.2755 -9.3164 -9.3164 -6.9312 -6.9312 -6.1300 -6.1300 -5.9996 -5.9996 -4.0996 -4.0996 -3.9429 -3.9429 3.3278 3.3278 3.4001 3.4001 7.2957 7.2957 7.5891 7.5891 8.4445 8.4445 8.6322 8.6322 9.3109 9.3109 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 0.4383 0.4383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3466 ( 2492 PWs) bands (ev): -22.2356 -22.2356 -19.5769 -19.5769 -15.7828 -15.7828 -8.7176 -8.7176 -7.0100 -7.0100 -6.2171 -6.2171 -6.0402 -6.0402 -3.6595 -3.6595 -3.5791 -3.5791 1.6100 1.6100 1.7263 1.7263 6.5535 6.5535 8.1250 8.1250 9.2785 9.2785 10.4696 10.4696 10.6786 10.6788 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 0.3333 0.5199 ( 2492 PWs) bands (ev): -22.2133 -22.2133 -19.4171 -19.4171 -16.1766 -16.1766 -8.2604 -8.2604 -7.1246 -7.1246 -6.2947 -6.2947 -5.9914 -5.9914 -3.1864 -3.1864 -3.1509 -3.1509 0.4308 0.4308 0.6041 0.6041 5.8625 5.8625 8.3572 8.3572 9.6412 9.6412 10.4785 10.4785 11.2001 11.2001 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 = 0.1667-0.5000 0.0000 ( 2500 PWs) bands (ev): -22.2722 -22.2722 -19.8147 -19.8147 -15.0339 -15.0339 -9.6045 -9.6045 -6.9175 -6.9175 -6.1581 -6.1581 -5.8961 -5.8961 -4.2422 -4.2422 -4.1445 -4.1445 4.5892 4.5892 4.6446 4.6446 6.9168 6.9168 7.2422 7.2422 7.5655 7.5655 8.0172 8.0172 9.0304 9.0304 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 0.9756 0.9756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1733 ( 2502 PWs) bands (ev): -22.2603 -22.2603 -19.7469 -19.7469 -15.2753 -15.2753 -9.3209 -9.3209 -6.9326 -6.9326 -6.1302 -6.1302 -6.0126 -6.0126 -4.0857 -4.0857 -4.0000 -4.0000 3.2969 3.2969 3.3912 3.3912 7.5159 7.5159 7.9076 7.9076 8.4635 8.4635 8.6352 8.6352 8.9559 8.9559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3466 ( 2500 PWs) bands (ev): -22.2331 -22.2331 -19.5768 -19.5768 -15.7832 -15.7832 -8.7231 -8.7231 -7.0114 -7.0114 -6.2144 -6.2144 -6.0554 -6.0554 -3.6669 -3.6669 -3.6039 -3.6039 1.5846 1.5846 1.6964 1.6964 6.5534 6.5534 8.5922 8.5922 9.0323 9.0323 10.3608 10.3608 10.7172 10.7173 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 = 0.1667-0.5000 0.5199 ( 2474 PWs) bands (ev): -22.2112 -22.2112 -19.4162 -19.4162 -16.1774 -16.1774 -8.2670 -8.2670 -7.1249 -7.1249 -6.2964 -6.2964 -6.0024 -6.0024 -3.1985 -3.1985 -3.1567 -3.1567 0.4192 0.4192 0.5475 0.5475 5.8586 5.8586 8.2746 8.2746 9.6978 9.6978 10.7926 10.7926 11.4755 11.4755 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 0.3333-0.0000 ( 2501 PWs) bands (ev): -22.2708 -22.2708 -19.8122 -19.8122 -15.0335 -15.0335 -9.5885 -9.5885 -6.9871 -6.9871 -6.2686 -6.2686 -5.9152 -5.9152 -4.1830 -4.1830 -4.0163 -4.0163 4.5625 4.5625 4.6020 4.6020 7.1045 7.1045 7.2983 7.2983 7.4587 7.4587 8.0700 8.0700 9.8125 9.8125 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 0.3925 0.3925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1733 ( 2492 PWs) bands (ev): -22.2588 -22.2588 -19.7446 -19.7446 -15.2743 -15.2743 -9.3044 -9.3044 -6.9902 -6.9902 -6.2326 -6.2326 -6.0301 -6.0301 -4.0362 -4.0362 -3.8989 -3.8989 3.3338 3.3338 3.3651 3.3651 7.5603 7.5603 7.8882 7.8882 8.5396 8.5396 8.6030 8.6030 9.9274 9.9274 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 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 0.3466 ( 2499 PWs) bands (ev): -22.2316 -22.2316 -19.5751 -19.5751 -15.7810 -15.7810 -8.7045 -8.7045 -7.0410 -7.0410 -6.2484 -6.2484 -6.1254 -6.1254 -3.6378 -3.6378 -3.5744 -3.5744 1.6357 1.6357 1.7232 1.7232 6.6053 6.6053 8.6161 8.6161 9.4625 9.4625 10.1961 10.1961 10.6985 10.6986 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 0.3333 0.5199 ( 2488 PWs) bands (ev): -22.2097 -22.2097 -19.4152 -19.4152 -16.1744 -16.1744 -8.2454 -8.2454 -7.1358 -7.1358 -6.3286 -6.3286 -6.0611 -6.0611 -3.2118 -3.2118 -3.1890 -3.1890 0.4849 0.4849 0.6332 0.6332 5.9031 5.9031 8.6870 8.6870 9.2457 9.2457 11.0065 11.0065 11.6170 11.6170 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 = 0.3333-0.5000 0.0000 ( 2506 PWs) bands (ev): -22.2685 -22.2685 -19.8115 -19.8115 -15.0331 -15.0331 -9.5827 -9.5827 -7.0189 -7.0189 -6.3282 -6.3282 -5.9280 -5.9280 -4.0919 -4.0919 -4.0404 -4.0404 4.5502 4.5502 4.5721 4.5721 7.1765 7.1765 7.2744 7.2744 7.7573 7.7573 8.0953 8.0953 9.6350 9.6350 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 0.9998 0.9998 0.7888 0.7888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1733 ( 2490 PWs) bands (ev): -22.2566 -22.2566 -19.7439 -19.7439 -15.2737 -15.2737 -9.2984 -9.2984 -7.0177 -7.0177 -6.2835 -6.2835 -6.0455 -6.0455 -3.9638 -3.9638 -3.9199 -3.9199 3.3259 3.3259 3.3564 3.3564 7.6020 7.6020 8.2442 8.2442 8.5678 8.5678 8.6207 8.6207 9.5602 9.5602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3466 ( 2510 PWs) bands (ev): -22.2297 -22.2297 -19.5743 -19.5743 -15.7802 -15.7802 -8.6980 -8.6980 -7.0567 -7.0567 -6.2521 -6.2521 -6.1782 -6.1782 -3.6125 -3.6125 -3.5874 -3.5874 1.6657 1.6657 1.7017 1.7017 6.6276 6.6276 9.0895 9.0895 9.2798 9.2798 10.1114 10.1114 10.7159 10.7159 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 = 0.3333-0.5000 0.5199 ( 2500 PWs) bands (ev): -22.2078 -22.2078 -19.4142 -19.4142 -16.1734 -16.1734 -8.2379 -8.2379 -7.1421 -7.1421 -6.3406 -6.3406 -6.0992 -6.0992 -3.2240 -3.2240 -3.2087 -3.2087 0.5570 0.5570 0.5998 0.5998 5.9209 5.9209 8.7564 8.7564 9.2320 9.2320 11.4034 11.4034 11.5830 11.5830 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 =-0.5000-0.5000 0.0000 ( 2528 PWs) bands (ev): -22.2667 -22.2667 -19.8100 -19.8100 -15.0327 -15.0327 -9.5714 -9.5714 -7.0693 -7.0693 -6.4052 -6.4052 -5.9396 -5.9396 -4.0367 -4.0367 -3.9816 -3.9816 4.5271 4.5271 4.5406 4.5406 7.2923 7.2923 7.2953 7.2953 7.8705 7.8705 8.1325 8.1325 10.3056 10.5157 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 0.5002 0.5002 0.4462 0.4462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1733 ( 2504 PWs) bands (ev): -22.2548 -22.2548 -19.7424 -19.7424 -15.2729 -15.2729 -9.2868 -9.2868 -7.0612 -7.0612 -6.3545 -6.3545 -6.0573 -6.0573 -3.9194 -3.9194 -3.8735 -3.8735 3.3361 3.3361 3.3424 3.3424 7.6411 7.6411 8.4391 8.4391 8.6146 8.6146 8.6175 8.6175 10.2674 10.2675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3466 ( 2488 PWs) bands (ev): -22.2279 -22.2279 -19.5730 -19.5730 -15.7786 -15.7786 -8.6846 -8.6846 -7.0821 -7.0821 -6.2643 -6.2643 -6.2395 -6.2395 -3.5951 -3.5951 -3.5746 -3.5746 1.7037 1.7037 1.7074 1.7074 6.6597 6.6597 9.4118 9.4118 9.4458 9.4459 9.9179 9.9180 10.9090 10.9239 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 =-0.5000-0.5000 0.5199 ( 2504 PWs) bands (ev): -22.2062 -22.2062 -19.4132 -19.4132 -16.1714 -16.1714 -8.2225 -8.2225 -7.1534 -7.1534 -6.3596 -6.3596 -6.1465 -6.1465 -3.2394 -3.2394 -3.2327 -3.2327 0.6173 0.6173 0.6335 0.6335 5.9479 5.9479 9.0557 9.0557 9.0648 9.0648 11.3828 11.3828 11.5730 11.5730 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 7.2923 ev ! total energy = -119.92963603 Ry Harris-Foulkes estimate = -119.92963603 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.49674704 Ry hartree contribution = 39.31765941 Ry xc contribution = -36.83056332 Ry ewald contribution = -62.91973085 Ry smearing contrib. (-TS) = -0.00025422 Ry convergence has been achieved in 11 iterations Writing output data file RbN3.save init_run : 0.64s CPU 0.69s WALL ( 1 calls) electrons : 17.35s CPU 17.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.49s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 14.47s CPU 14.94s WALL ( 11 calls) sum_band : 2.48s CPU 2.53s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 0.34s CPU 0.35s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 920 calls) cegterg : 13.95s CPU 14.30s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.54s WALL ( 440 calls) addusdens : 0.23s CPU 0.24s WALL ( 11 calls) Called by *egterg: h_psi : 7.65s CPU 7.89s WALL ( 1959 calls) s_psi : 0.36s CPU 0.32s WALL ( 1959 calls) g_psi : 0.03s CPU 0.02s WALL ( 1479 calls) cdiaghg : 5.25s CPU 5.42s WALL ( 1919 calls) cegterg:over : 0.36s CPU 0.34s WALL ( 1479 calls) cegterg:upda : 0.28s CPU 0.25s WALL ( 1479 calls) cegterg:last : 0.14s CPU 0.12s WALL ( 440 calls) cdiaghg:chol : 0.31s CPU 0.29s WALL ( 1919 calls) cdiaghg:inve : 0.09s CPU 0.09s WALL ( 1919 calls) cdiaghg:para : 0.34s CPU 0.35s WALL ( 3838 calls) Called by h_psi: h_psi:vloc : 6.81s CPU 7.01s WALL ( 1959 calls) h_psi:vnl : 0.83s CPU 0.86s WALL ( 1959 calls) add_vuspsi : 0.40s CPU 0.41s WALL ( 1959 calls) General routines calbec : 0.57s CPU 0.60s WALL ( 2399 calls) fft : 0.10s CPU 0.09s WALL ( 356 calls) ffts : 0.02s CPU 0.01s WALL ( 92 calls) fftw : 7.51s CPU 7.75s WALL ( 172184 calls) interpolate : 0.04s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 3.90s CPU 4.00s WALL ( 172632 calls) PWSCF : 20.08s CPU 21.74s WALL This run was terminated on: 20:54:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=