Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 5:35 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 58 23 6 2490 617 98 Max 59 24 7 2495 632 105 Sum 2093 845 241 89715 22493 3655 bravais-lattice index = 14 lattice parameter (alat) = 7.9066 a.u. unit-cell volume = 609.5784 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 7.906614 celldm(2)= 1.000000 celldm(3)= 1.233270 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 1.233270 ) 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 0.810853 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 K 9.00 39.09830 K( 1.00) C 4.00 12.01070 C( 1.00) Au 11.00 196.96660 Au( 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1621705), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3243411), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.1621705), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.3243411), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.1621705), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.3243411), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.1621705), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.3243411), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.1621705), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.3243411), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.1621705), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.3243411), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.1621705), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.3243411), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.1621705), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.3243411), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.1621705), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.3243411), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.1621705), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.3243411), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 89715 G-vectors FFT dimensions: ( 54, 54, 64) Smooth grid: 22493 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 172, 36) NL pseudopotentials 0.13 Mb ( 86, 96) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2494) G-vector shells 0.01 Mb ( 1149) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 172, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 27.98098, renormalised to 28.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 53.3 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 5.9 secs total energy = -167.94429944 Ry Harris-Foulkes estimate = -169.04925887 Ry estimated scf accuracy < 1.37057638 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-03, avg # of iterations = 3.2 total cpu time spent up to now is 8.0 secs total energy = -168.16251323 Ry Harris-Foulkes estimate = -169.24387398 Ry estimated scf accuracy < 2.25416001 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-03, avg # of iterations = 2.4 total cpu time spent up to now is 9.9 secs total energy = -168.65541147 Ry Harris-Foulkes estimate = -168.66076189 Ry estimated scf accuracy < 0.01161592 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-05, avg # of iterations = 5.8 total cpu time spent up to now is 13.0 secs total energy = -168.66414137 Ry Harris-Foulkes estimate = -168.66722694 Ry estimated scf accuracy < 0.00649628 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 2.8 total cpu time spent up to now is 14.9 secs total energy = -168.66536291 Ry Harris-Foulkes estimate = -168.66553667 Ry estimated scf accuracy < 0.00053024 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 5.9 total cpu time spent up to now is 17.5 secs total energy = -168.66548592 Ry Harris-Foulkes estimate = -168.66549224 Ry estimated scf accuracy < 0.00002078 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-08, avg # of iterations = 3.5 total cpu time spent up to now is 19.5 secs total energy = -168.66548832 Ry Harris-Foulkes estimate = -168.66549216 Ry estimated scf accuracy < 0.00000811 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-08, avg # of iterations = 2.2 total cpu time spent up to now is 21.4 secs total energy = -168.66548990 Ry Harris-Foulkes estimate = -168.66548995 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-10, avg # of iterations = 4.0 total cpu time spent up to now is 23.9 secs total energy = -168.66549001 Ry Harris-Foulkes estimate = -168.66549003 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 1.9 total cpu time spent up to now is 25.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2793 PWs) bands (ev): -25.0824 -25.0824 -9.5494 -9.5494 -8.7712 -8.7712 -8.5197 -8.5197 -8.4515 -8.4515 -2.7831 -2.7831 -0.8767 -0.8767 0.1722 0.1722 0.2196 0.2196 1.3618 1.3618 1.3889 1.3889 1.8772 1.8772 1.9270 1.9270 2.0212 2.0212 9.7001 9.7002 9.8760 9.8760 10.1627 10.1627 10.5106 10.5107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1622 ( 2804 PWs) bands (ev): -25.0823 -25.0823 -9.4817 -9.4817 -8.7758 -8.7758 -8.5235 -8.5235 -8.4517 -8.4517 -3.4962 -3.4962 -0.1972 -0.1972 0.0779 0.0779 0.1637 0.1637 1.0771 1.0771 1.3062 1.3062 2.0151 2.0151 2.4486 2.4486 2.6558 2.6558 9.0940 9.0940 9.4717 9.4717 9.7011 9.7011 9.8213 9.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3243 ( 2820 PWs) bands (ev): -25.0821 -25.0821 -9.3619 -9.3619 -8.7845 -8.7845 -8.5301 -8.5301 -8.4519 -8.4519 -4.2231 -4.2231 -0.3669 -0.3669 -0.1362 -0.1362 0.9374 0.9374 1.1178 1.1178 1.3521 1.3521 2.0213 2.0213 3.2672 3.2672 3.5601 3.5601 7.8482 7.8482 8.2144 8.2145 9.5790 9.5790 9.8631 9.8632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2798 PWs) bands (ev): -25.0804 -25.0804 -9.6512 -9.6512 -8.7439 -8.7439 -8.4968 -8.4968 -8.3786 -8.3786 -2.7767 -2.7767 -0.8694 -0.8694 0.1817 0.1817 0.2212 0.2212 1.3409 1.3409 1.3865 1.3865 1.8192 1.8192 1.8521 1.8521 2.0624 2.0624 8.9848 8.9848 10.0911 10.0911 10.3390 10.3390 10.5268 10.5268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1622 ( 2801 PWs) bands (ev): -25.0803 -25.0803 -9.5905 -9.5905 -8.7474 -8.7474 -8.4988 -8.4988 -8.3738 -8.3738 -3.4922 -3.4922 -0.2103 -0.2103 0.0460 0.0460 0.1708 0.1708 1.0422 1.0422 1.4309 1.4309 2.0113 2.0113 2.3714 2.3714 2.5837 2.5837 8.3982 8.3982 9.4523 9.4523 10.0703 10.0703 10.1805 10.1805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3243 ( 2803 PWs) bands (ev): -25.0801 -25.0801 -9.4855 -9.4855 -8.7534 -8.7534 -8.5017 -8.5017 -8.3637 -8.3637 -4.2210 -4.2210 -0.4167 -0.4167 -0.1807 -0.1807 0.9149 0.9149 1.1693 1.1693 1.4777 1.4777 2.0253 2.0253 3.1752 3.1752 3.4836 3.4836 7.3623 7.3623 8.2069 8.2069 9.8683 9.8683 10.0809 10.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2790 PWs) bands (ev): -25.0764 -25.0764 -9.8143 -9.8143 -8.7154 -8.7154 -8.4760 -8.4760 -8.2210 -8.2210 -2.7635 -2.7635 -0.8537 -0.8537 0.1932 0.1932 0.2201 0.2201 1.0960 1.0960 1.3828 1.3828 1.7130 1.7130 1.8707 1.8707 2.2928 2.2928 7.5334 7.5334 10.1159 10.1159 10.8440 10.8440 11.0916 11.0917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1622 ( 2788 PWs) bands (ev): -25.0763 -25.0763 -9.7607 -9.7607 -8.7181 -8.7181 -8.4768 -8.4768 -8.2090 -8.2090 -3.4843 -3.4843 -0.2572 -0.2572 -0.0115 -0.0115 0.1801 0.1801 0.9819 0.9819 1.6272 1.6272 1.9917 1.9917 2.3534 2.3534 2.4890 2.4890 7.1468 7.1468 9.7417 9.7417 10.1044 10.1044 11.0675 11.0676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3243 ( 2812 PWs) bands (ev): -25.0762 -25.0762 -9.6694 -9.6694 -8.7225 -8.7225 -8.4781 -8.4781 -8.1850 -8.1850 -4.2172 -4.2172 -0.5457 -0.5457 -0.2503 -0.2503 0.8848 0.8848 1.2706 1.2706 1.7008 1.7008 2.1246 2.1246 3.0088 3.0088 3.3663 3.3663 6.2945 6.2945 8.4824 8.4824 10.2673 10.2673 10.8247 10.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2792 PWs) bands (ev): -25.0745 -25.0745 -9.8837 -9.8837 -8.7058 -8.7058 -8.4675 -8.4675 -8.1470 -8.1470 -2.7569 -2.7569 -0.8453 -0.8453 0.1947 0.1947 0.2199 0.2199 0.9432 0.9432 1.3801 1.3801 1.6518 1.6518 1.8836 1.8836 2.5251 2.5251 6.8586 6.8586 10.0300 10.0300 11.0478 11.0478 11.6196 11.6196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1622 ( 2794 PWs) bands (ev): -25.0744 -25.0744 -9.8323 -9.8323 -8.7079 -8.7079 -8.4679 -8.4679 -8.1327 -8.1327 -3.4804 -3.4804 -0.2928 -0.2928 -0.0352 -0.0352 0.1830 0.1830 0.9526 0.9526 1.6691 1.6691 1.9619 1.9619 2.4036 2.4036 2.5423 2.5423 6.5393 6.5393 9.9152 9.9152 10.0688 10.0688 11.4164 11.4164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3243 ( 2804 PWs) bands (ev): -25.0742 -25.0742 -9.7451 -9.7451 -8.7112 -8.7112 -8.4685 -8.4685 -8.1045 -8.1045 -4.2155 -4.2155 -0.6201 -0.6201 -0.2779 -0.2779 0.8710 0.8710 1.3168 1.3168 1.7648 1.7648 2.2715 2.2715 2.9588 2.9588 3.3156 3.3156 5.7403 5.7403 8.6507 8.6507 10.6391 10.6391 10.7658 10.7658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2781 PWs) bands (ev): -25.0785 -25.0785 -9.6898 -9.6898 -8.7420 -8.7420 -8.5180 -8.5180 -8.3189 -8.3189 -2.7707 -2.7707 -0.8562 -0.8562 0.1848 0.1848 0.2245 0.2245 1.2890 1.2890 1.3843 1.3843 1.7540 1.7540 1.9489 1.9489 2.0628 2.0628 8.8148 8.8148 9.9480 9.9480 10.1470 10.1470 10.6199 10.6199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1622 ( 2791 PWs) bands (ev): -25.0784 -25.0784 -9.6312 -9.6312 -8.7449 -8.7449 -8.5204 -8.5204 -8.3115 -8.3115 -3.4863 -3.4863 -0.2200 -0.2200 0.0261 0.0261 0.1784 0.1784 1.0243 1.0243 1.5398 1.5398 2.0121 2.0121 2.3373 2.3373 2.5407 2.5407 8.3538 8.3538 8.7913 8.7913 10.3124 10.3124 10.3842 10.3842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3243 ( 2809 PWs) bands (ev): -25.0782 -25.0782 -9.5305 -9.5305 -8.7497 -8.7497 -8.5241 -8.5241 -8.2964 -8.2964 -4.2158 -4.2158 -0.4515 -0.4515 -0.2111 -0.2111 0.9094 0.9094 1.2208 1.2208 1.5931 1.5931 2.0231 2.0231 3.1190 3.1190 3.4408 3.4408 7.3266 7.3266 7.6930 7.6930 10.1329 10.1329 10.4023 10.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2797 PWs) bands (ev): -25.0746 -25.0746 -9.7681 -9.7681 -8.7278 -8.7278 -8.5117 -8.5117 -8.2575 -8.2575 -2.7589 -2.7589 -0.8283 -0.8283 0.1869 0.1869 0.2219 0.2219 1.1421 1.1421 1.3745 1.3745 1.6404 1.6404 2.0029 2.0029 2.3348 2.3348 7.7409 7.7409 9.8837 9.8837 10.2913 10.2913 10.4676 10.4676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1622 ( 2793 PWs) bands (ev): -25.0745 -25.0745 -9.7136 -9.7136 -8.7297 -8.7297 -8.5133 -8.5133 -8.2465 -8.2465 -3.4747 -3.4747 -0.2491 -0.2491 -0.0133 -0.0133 0.1942 0.1942 0.9893 0.9893 1.7080 1.7080 2.0197 2.0197 2.3593 2.3593 2.5034 2.5034 7.2958 7.2958 8.8941 8.8941 10.1222 10.1222 11.0905 11.0905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3243 ( 2801 PWs) bands (ev): -25.0744 -25.0744 -9.6208 -9.6208 -8.7326 -8.7326 -8.5157 -8.5157 -8.2245 -8.2245 -4.2056 -4.2056 -0.5329 -0.5329 -0.2641 -0.2641 0.9002 0.9002 1.3097 1.3097 1.8158 1.8158 2.1137 2.1137 3.0293 3.0293 3.3576 3.3576 6.3683 6.3683 7.7642 7.7642 10.4243 10.4243 10.9468 10.9468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2784 PWs) bands (ev): -25.0727 -25.0727 -9.8072 -9.8072 -8.7173 -8.7173 -8.4967 -8.4967 -8.2419 -8.2419 -2.7529 -2.7529 -0.8133 -0.8133 0.1864 0.1864 0.2169 0.2169 1.0629 1.0629 1.3687 1.3687 1.5844 1.5844 1.9919 1.9919 2.5848 2.5848 7.1118 7.1118 9.8173 9.8173 10.2581 10.2581 10.8658 10.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1622 ( 2802 PWs) bands (ev): -25.0726 -25.0726 -9.7546 -9.7546 -8.7188 -8.7188 -8.4978 -8.4978 -8.2295 -8.2295 -3.4690 -3.4690 -0.2684 -0.2684 -0.0314 -0.0314 0.2019 0.2019 0.9719 0.9719 1.7456 1.7456 2.0069 2.0069 2.3705 2.3705 2.6152 2.6152 6.7095 6.7095 9.0727 9.0727 9.9043 9.9043 11.5316 11.5316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3243 ( 2806 PWs) bands (ev): -25.0724 -25.0724 -9.6654 -9.6654 -8.7210 -8.7210 -8.4994 -8.4994 -8.2043 -8.2043 -4.2007 -4.2007 -0.5777 -0.5777 -0.2869 -0.2869 0.8935 0.8935 1.3488 1.3488 1.8633 1.8633 2.2786 2.2786 3.0112 3.0112 3.3166 3.3166 5.8147 5.8147 7.8782 7.8782 10.5941 10.5941 10.9580 10.9580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2802 PWs) bands (ev): -25.0710 -25.0710 -9.6685 -9.6685 -8.7579 -8.7579 -8.5475 -8.5475 -8.3678 -8.3678 -2.7497 -2.7497 -0.7734 -0.7734 0.1742 0.1742 0.2106 0.2106 1.2384 1.2384 1.3618 1.3618 1.5498 1.5498 2.1020 2.1020 2.6025 2.6025 8.0806 8.0806 9.0770 9.0770 9.5797 9.5797 9.8793 9.8793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1622 ( 2815 PWs) bands (ev): -25.0709 -25.0709 -9.6118 -9.6118 -8.7584 -8.7584 -8.5501 -8.5501 -8.3596 -8.3596 -3.4557 -3.4557 -0.2372 -0.2372 -0.0211 -0.0211 0.2266 0.2266 0.9960 0.9960 1.8453 1.8453 2.0791 2.0791 2.3447 2.3447 2.6622 2.6622 7.4764 7.4764 7.8676 7.8676 9.9174 9.9174 10.8248 10.8248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3243 ( 2812 PWs) bands (ev): -25.0707 -25.0707 -9.5152 -9.5152 -8.7588 -8.7588 -8.5542 -8.5542 -8.3427 -8.3427 -4.1826 -4.1826 -0.5157 -0.5157 -0.2867 -0.2867 0.9180 0.9180 1.3785 1.3785 2.0680 2.0680 2.1656 2.1656 3.0855 3.0855 3.3387 3.3387 6.3672 6.3672 6.7489 6.7489 10.5142 10.5142 11.2572 11.2572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2810 PWs) bands (ev): -25.0692 -25.0692 -9.6149 -9.6149 -8.7668 -8.7668 -8.5417 -8.5417 -8.4565 -8.4565 -2.7453 -2.7453 -0.7435 -0.7435 0.1659 0.1659 0.1997 0.1997 1.2911 1.2911 1.3630 1.3630 1.5005 1.5005 2.1087 2.1087 2.8277 2.8277 7.7954 7.7954 9.2247 9.2247 9.4837 9.4837 9.6543 9.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1622 ( 2818 PWs) bands (ev): -25.0691 -25.0691 -9.5569 -9.5569 -8.7665 -8.7665 -8.5441 -8.5441 -8.4507 -8.4507 -3.4462 -3.4462 -0.2334 -0.2334 -0.0258 -0.0258 0.2439 0.2439 0.9962 0.9962 1.9009 1.9009 2.0964 2.0964 2.3300 2.3300 2.8327 2.8327 7.0617 7.0617 7.9144 7.9144 9.7711 9.7711 10.8877 10.8877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3243 ( 2810 PWs) bands (ev): -25.0689 -25.0689 -9.4582 -9.4582 -8.7653 -8.7653 -8.5479 -8.5479 -8.4380 -8.4380 -4.1711 -4.1711 -0.5123 -0.5123 -0.2936 -0.2936 0.9211 0.9211 1.4089 1.4089 2.0753 2.0753 2.3700 2.3700 3.1374 3.1374 3.3275 3.3275 5.9296 5.9296 6.6831 6.6831 10.6179 10.6179 11.2708 11.2708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 2832 PWs) bands (ev): -25.0675 -25.0675 -9.4780 -9.4780 -8.8275 -8.8275 -8.5806 -8.5806 -8.5512 -8.5512 -2.7415 -2.7415 -0.7049 -0.7049 0.1511 0.1511 0.1877 0.1877 1.3202 1.3202 1.4355 1.4355 1.4813 1.4813 2.1335 2.1335 3.0236 3.0236 8.2906 8.2906 8.8063 8.8063 9.2940 9.2940 9.4222 9.4223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1622 ( 2816 PWs) bands (ev): -25.0673 -25.0673 -9.4116 -9.4116 -8.8288 -8.8288 -8.5807 -8.5807 -8.5548 -8.5548 -3.4349 -3.4349 -0.2225 -0.2225 -0.0225 -0.0225 0.2657 0.2657 1.0019 1.0019 1.9894 1.9894 2.1092 2.1092 2.3333 2.3333 3.0049 3.0049 7.1189 7.1189 7.5201 7.5201 9.9290 9.9290 10.5018 10.5020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3243 ( 2800 PWs) bands (ev): -25.0671 -25.0671 -9.2952 -9.2952 -8.8311 -8.8311 -8.5810 -8.5810 -8.5606 -8.5606 -4.1564 -4.1564 -0.4933 -0.4933 -0.2869 -0.2869 0.9277 0.9277 1.4364 1.4364 2.1372 2.1372 2.5154 2.5154 3.2372 3.2372 3.3318 3.3318 5.8573 5.8573 6.2244 6.2244 10.7768 10.7768 11.6323 11.6324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7654 ev ! total energy = -168.66549001 Ry Harris-Foulkes estimate = -168.66549002 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -51.39975638 Ry hartree contribution = 40.47830468 Ry xc contribution = -52.16344720 Ry ewald contribution = -105.58059111 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file KAuC2.save init_run : 0.97s CPU 1.36s WALL ( 1 calls) electrons : 19.89s CPU 22.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.63s CPU 0.76s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 15.94s CPU 17.61s WALL ( 10 calls) sum_band : 3.12s CPU 3.19s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.80s CPU 0.83s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 630 calls) cegterg : 15.40s CPU 15.59s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.65s WALL ( 300 calls) addusdens : 0.71s CPU 0.71s WALL ( 10 calls) Called by *egterg: h_psi : 9.42s CPU 9.64s WALL ( 1371 calls) s_psi : 0.59s CPU 0.53s WALL ( 1371 calls) g_psi : 0.01s CPU 0.02s WALL ( 1041 calls) cdiaghg : 5.00s CPU 4.87s WALL ( 1341 calls) cegterg:over : 0.35s CPU 0.37s WALL ( 1041 calls) cegterg:upda : 0.24s CPU 0.29s WALL ( 1041 calls) cegterg:last : 0.11s CPU 0.12s WALL ( 309 calls) cdiaghg:chol : 0.30s CPU 0.27s WALL ( 1341 calls) cdiaghg:inve : 0.15s CPU 0.13s WALL ( 1341 calls) cdiaghg:para : 0.28s CPU 0.29s WALL ( 2682 calls) Called by h_psi: h_psi:vloc : 8.45s CPU 8.62s WALL ( 1371 calls) h_psi:vnl : 0.95s CPU 1.00s WALL ( 1371 calls) add_vuspsi : 0.50s CPU 0.51s WALL ( 1371 calls) General routines calbec : 0.70s CPU 0.61s WALL ( 1671 calls) fft : 0.12s CPU 0.11s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 9.13s CPU 9.37s WALL ( 147484 calls) interpolate : 0.04s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 3.65s CPU 3.74s WALL ( 147893 calls) PWSCF : 23.72s CPU 31.06s WALL This run was terminated on: 16: 6: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=