Program PWSCF v.5.4.0 starts on 24Apr2017 at 15:58: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 27 7 2105 926 139 Max 48 28 9 2112 950 144 Sum 3441 2001 577 151779 67283 10251 bravais-lattice index = 14 lattice parameter (alat) = 11.5595 a.u. unit-cell volume = 1544.5855 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.559454 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Ag 11.00 107.86820 Ag( 1.00) 24 Sym. Ops. (no inversion) found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6S4 -6S4 6s_d -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -5 -7 -8 -6 -12 -9 -10 -11 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -15 -16 -20 -19 -23 -24 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 151779 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 67283 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 256, 148) NL pseudopotentials 0.67 Mb ( 128, 344) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2110) G-vector shells 0.00 Mb ( 581) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.31 Mb ( 256, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.55 Mb ( 344, 2, 148) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 123.99715, renormalised to 124.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 13.0 secs total energy = -803.13573377 Ry Harris-Foulkes estimate = -805.79690971 Ry estimated scf accuracy < 3.57290565 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 4.7 total cpu time spent up to now is 24.1 secs total energy = -804.10117965 Ry Harris-Foulkes estimate = -806.45391241 Ry estimated scf accuracy < 5.15085513 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-03, avg # of iterations = 4.1 total cpu time spent up to now is 31.5 secs total energy = -804.81715433 Ry Harris-Foulkes estimate = -804.88359351 Ry estimated scf accuracy < 0.20119647 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 4.0 total cpu time spent up to now is 42.8 secs total energy = -805.09569618 Ry Harris-Foulkes estimate = -805.12838907 Ry estimated scf accuracy < 0.05719068 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 3.8 total cpu time spent up to now is 50.7 secs total energy = -805.11168914 Ry Harris-Foulkes estimate = -805.11618442 Ry estimated scf accuracy < 0.01076979 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-06, avg # of iterations = 3.0 total cpu time spent up to now is 57.9 secs total energy = -805.11360478 Ry Harris-Foulkes estimate = -805.11408988 Ry estimated scf accuracy < 0.00114711 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-07, avg # of iterations = 4.4 total cpu time spent up to now is 67.2 secs total energy = -805.11420182 Ry Harris-Foulkes estimate = -805.11420569 Ry estimated scf accuracy < 0.00013082 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.2 total cpu time spent up to now is 73.7 secs total energy = -805.11415325 Ry Harris-Foulkes estimate = -805.11422521 Ry estimated scf accuracy < 0.00021286 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 3.0 total cpu time spent up to now is 80.5 secs total energy = -805.11416307 Ry Harris-Foulkes estimate = -805.11416938 Ry estimated scf accuracy < 0.00003343 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 2.8 total cpu time spent up to now is 87.7 secs total energy = -805.11416720 Ry Harris-Foulkes estimate = -805.11416905 Ry estimated scf accuracy < 0.00000712 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-09, avg # of iterations = 2.4 total cpu time spent up to now is 94.0 secs total energy = -805.11416723 Ry Harris-Foulkes estimate = -805.11416786 Ry estimated scf accuracy < 0.00000143 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 102.8 secs total energy = -805.11416783 Ry Harris-Foulkes estimate = -805.11416790 Ry estimated scf accuracy < 0.00000017 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.8 total cpu time spent up to now is 108.8 secs total energy = -805.11416784 Ry Harris-Foulkes estimate = -805.11416785 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 3.4 total cpu time spent up to now is 119.0 secs total energy = -805.11416786 Ry Harris-Foulkes estimate = -805.11416787 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 2.4 total cpu time spent up to now is 125.3 secs total energy = -805.11416785 Ry Harris-Foulkes estimate = -805.11416786 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 133.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8385 PWs) bands (ev): -14.2747 -14.2747 -14.1725 -14.1725 -11.4076 -11.4076 -11.3614 -11.3614 -11.3614 -11.3614 -11.3427 -11.3427 -11.2922 -11.2922 -11.2922 -11.2922 -1.5297 -1.5297 -1.4414 -1.4414 0.9569 0.9569 1.0604 1.0604 1.0604 1.0604 1.5868 1.5868 1.6985 1.6985 1.6985 1.6985 2.5406 2.5406 2.5406 2.5406 3.0290 3.0290 3.0290 3.0290 3.2703 3.2703 3.2703 3.2703 3.3186 3.3186 3.6678 3.6678 3.6678 3.6678 3.7607 3.7607 4.1162 4.1162 4.2275 4.2275 4.2275 4.2275 4.2687 4.2687 4.3090 4.3090 4.3090 4.3090 4.3116 4.3116 4.3701 4.3701 4.3701 4.3701 4.8239 4.8239 5.1033 5.1033 5.1033 5.1033 5.1210 5.1210 5.2899 5.2899 5.2899 5.2899 5.4200 5.4200 5.5173 5.5173 5.5173 5.5173 5.6351 5.6351 5.6825 5.6825 5.6930 5.6930 5.6930 5.6930 5.8217 5.8217 5.8217 5.8217 6.0504 6.0504 6.0504 6.0504 6.0627 6.0627 6.2381 6.2381 6.5637 6.5637 6.5637 6.5637 6.6444 6.6444 6.6444 6.6444 6.7314 6.7314 7.3592 7.3592 7.3592 7.3592 7.3877 7.3877 7.5376 7.5376 11.3366 11.3366 11.3366 11.3366 12.6853 12.6853 12.6853 12.6853 12.8534 12.8534 12.8626 12.8626 12.8626 12.8626 12.9868 12.9868 15.2474 15.2474 15.2474 15.2474 15.3208 15.3208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1297 0.1297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 8441 PWs) bands (ev): -14.2566 -14.2566 -14.1842 -14.1842 -11.4014 -11.4014 -11.3589 -11.3589 -11.3556 -11.3556 -11.3484 -11.3484 -11.3068 -11.3068 -11.3009 -11.3009 -1.4797 -1.4797 -1.4131 -1.4131 0.9839 0.9839 1.0633 1.0633 1.1304 1.1304 1.4502 1.4502 1.5352 1.5352 1.5874 1.5874 2.5628 2.5628 2.7001 2.7001 2.9559 2.9559 3.0389 3.0389 3.3265 3.3265 3.3955 3.3955 3.4276 3.4276 3.5423 3.5423 3.7478 3.7478 3.7935 3.7935 3.9893 3.9893 3.9997 3.9997 4.1975 4.1975 4.2178 4.2178 4.2695 4.2695 4.3151 4.3151 4.3822 4.3822 4.4115 4.4115 4.5490 4.5490 4.9202 4.9202 5.1127 5.1127 5.1695 5.1695 5.2564 5.2564 5.2886 5.2886 5.3144 5.3144 5.4031 5.4031 5.4215 5.4215 5.5174 5.5174 5.5888 5.5888 5.6573 5.6573 5.7169 5.7169 5.7254 5.7254 5.8022 5.8022 5.8514 5.8514 6.0007 6.0007 6.0445 6.0445 6.0755 6.0755 6.1346 6.1346 6.4309 6.4309 6.5390 6.5390 6.5936 6.5936 6.6831 6.6831 6.9320 6.9320 7.1836 7.1836 7.2066 7.2066 7.3026 7.3026 8.1804 8.1804 10.6588 10.6588 11.4541 11.4541 12.1462 12.1462 12.3158 12.3158 12.5109 12.5109 13.0708 13.0708 13.0771 13.0771 14.3556 14.3556 14.7046 14.7046 14.7277 14.7277 15.3791 15.3791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 8410 PWs) bands (ev): -14.2172 -14.2172 -14.2172 -14.2172 -11.3824 -11.3824 -11.3824 -11.3824 -11.3398 -11.3398 -11.3398 -11.3398 -11.3211 -11.3211 -11.3211 -11.3211 -1.4066 -1.4066 -1.4066 -1.4066 1.0405 1.0405 1.0405 1.0405 1.3173 1.3173 1.3173 1.3173 1.3855 1.3855 1.3855 1.3855 2.7010 2.7010 2.7010 2.7010 3.0985 3.0985 3.0985 3.0985 3.2966 3.2966 3.2966 3.2966 3.4840 3.4840 3.4840 3.4840 3.7434 3.7434 3.7434 3.7434 3.8206 3.8206 3.8206 3.8206 4.2534 4.2534 4.2534 4.2534 4.3431 4.3431 4.3431 4.3431 4.4159 4.4159 4.4159 4.4159 4.9094 4.9094 4.9094 4.9094 5.2436 5.2436 5.2436 5.2436 5.2735 5.2735 5.2735 5.2735 5.3666 5.3666 5.3666 5.3666 5.4136 5.4136 5.4136 5.4136 5.5823 5.5823 5.5823 5.5823 5.7400 5.7400 5.7400 5.7400 5.7843 5.7843 5.7843 5.7843 6.0043 6.0043 6.0043 6.0043 6.2252 6.2252 6.2252 6.2252 6.2725 6.2725 6.2725 6.2725 6.6487 6.6487 6.6487 6.6487 7.0290 7.0290 7.0290 7.0290 7.1757 7.1757 7.1757 7.1757 9.3827 9.3827 9.3827 9.3827 11.7927 11.7927 11.7927 11.7927 12.1930 12.1930 12.1930 12.1930 13.5822 13.5822 13.5822 13.5822 13.8997 13.8997 13.8997 13.8997 15.0626 15.0626 15.0626 15.0626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 8378 PWs) bands (ev): -14.2427 -14.2426 -14.1912 -14.1912 -11.4042 -11.4038 -11.3701 -11.3694 -11.3566 -11.3556 -11.3376 -11.3359 -11.3206 -11.3201 -11.3000 -11.3000 -1.4282 -1.4281 -1.3783 -1.3781 0.9019 0.9080 1.0517 1.0578 1.2271 1.2487 1.2865 1.2888 1.3669 1.3889 1.6517 1.6570 2.6330 2.6428 2.7850 2.7901 2.9698 2.9834 2.9901 2.9945 3.2172 3.2196 3.4218 3.4329 3.4637 3.5223 3.5959 3.6139 3.7399 3.7437 3.8045 3.8156 3.9263 3.9488 3.9936 4.0021 4.1072 4.1181 4.1706 4.2308 4.2882 4.2987 4.3407 4.3808 4.4150 4.4237 4.4685 4.4925 4.6087 4.6378 4.8806 5.0156 5.0588 5.1306 5.1841 5.1998 5.2200 5.2715 5.2792 5.2967 5.3316 5.3580 5.3795 5.3988 5.4286 5.4870 5.4971 5.5612 5.5899 5.5981 5.6406 5.6618 5.6682 5.6826 5.7172 5.7342 5.8168 5.8381 5.8693 5.9014 5.9709 5.9733 6.0065 6.0443 6.0756 6.0959 6.1766 6.1942 6.2236 6.2338 6.4609 6.4891 6.5689 6.6112 6.7931 6.8140 6.9026 6.9266 7.0336 7.0351 7.0919 7.1377 7.3081 7.3157 8.6046 8.6111 10.7337 10.7365 10.8279 10.8344 11.8721 11.8739 11.8889 11.8972 12.3288 12.3385 13.2200 13.2213 13.8784 13.8867 14.5647 14.5701 14.7832 14.7832 14.8667 14.8694 15.2903 15.2949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 8390 PWs) bands (ev): -14.2136 -14.2135 -14.2134 -14.2134 -11.4034 -11.3992 -11.3921 -11.3875 -11.3457 -11.3453 -11.3385 -11.3357 -11.3215 -11.3186 -11.3096 -11.3069 -1.3600 -1.3599 -1.3582 -1.3581 0.8568 0.8696 1.0480 1.0712 1.1129 1.1256 1.2325 1.2591 1.3985 1.4104 1.6206 1.6330 2.7555 2.7576 2.7956 2.8059 2.9666 2.9819 3.0669 3.0699 3.1606 3.1624 3.2483 3.2621 3.5242 3.5777 3.6101 3.6327 3.7131 3.7281 3.7617 3.7781 3.7951 3.8328 3.9539 3.9579 4.1531 4.1593 4.1933 4.2094 4.3898 4.3967 4.4315 4.4400 4.5134 4.5187 4.5294 4.5379 4.8559 4.8651 4.9383 5.0451 5.0982 5.1181 5.1687 5.2085 5.2228 5.2519 5.2714 5.3183 5.3377 5.3563 5.3813 5.4037 5.4166 5.4405 5.5031 5.5208 5.5551 5.5765 5.5867 5.6320 5.6640 5.6811 5.7246 5.7558 5.8304 5.8401 5.8620 5.8692 5.9152 5.9654 6.0303 6.0502 6.1026 6.1309 6.1574 6.2128 6.2164 6.2392 6.2518 6.2940 6.5011 6.5508 6.7601 6.8042 6.8246 6.8403 6.9664 7.0132 7.0710 7.0807 7.3612 7.3631 9.5840 9.5874 9.5973 9.5984 11.1173 11.1182 11.3280 11.3348 12.0336 12.0347 12.1017 12.1027 13.5986 13.6085 13.9540 13.9950 14.4303 14.4317 14.6055 14.6363 14.8821 14.9209 14.9624 14.9789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 8396 PWs) bands (ev): -14.2098 -14.2098 -14.2096 -14.2096 -11.4168 -11.4168 -11.3986 -11.3986 -11.3421 -11.3421 -11.3419 -11.3419 -11.3173 -11.3173 -11.3007 -11.3007 -1.3114 -1.3114 -1.3089 -1.3089 0.7279 0.7279 1.0237 1.0237 1.1251 1.1251 1.1282 1.1282 1.4262 1.4262 1.7531 1.7531 2.7696 2.7696 2.9041 2.9041 2.9096 2.9096 2.9214 2.9214 3.2187 3.2187 3.2322 3.2322 3.5795 3.5795 3.5807 3.5807 3.6838 3.6838 3.7180 3.7180 3.7365 3.7365 4.1104 4.1104 4.1506 4.1506 4.1623 4.1623 4.5055 4.5055 4.6512 4.6512 4.6514 4.6514 4.7701 4.7701 4.9310 4.9310 4.9336 4.9336 5.0392 5.0392 5.1449 5.1449 5.1729 5.1729 5.3180 5.3180 5.3590 5.3590 5.3985 5.3985 5.4065 5.4065 5.5329 5.5329 5.5750 5.5750 5.5955 5.5955 5.6593 5.6593 5.7275 5.7275 5.7698 5.7698 5.8416 5.8416 5.8720 5.8720 6.0324 6.0324 6.0816 6.0816 6.2014 6.2014 6.2684 6.2684 6.2822 6.2822 6.3249 6.3249 6.6110 6.6110 6.6713 6.6713 7.0575 7.0575 7.1495 7.1495 7.4696 7.4696 9.9667 9.9667 9.9719 9.9719 10.4796 10.4796 10.6801 10.6801 12.0744 12.0744 12.1094 12.1094 13.7716 13.7716 14.2526 14.2526 14.3230 14.3230 14.4087 14.4087 14.8035 14.8035 15.4948 15.4948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9569 0.9569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 8394 PWs) bands (ev): -14.2316 -14.2316 -14.1952 -14.1952 -11.4015 -11.4015 -11.3789 -11.3789 -11.3630 -11.3624 -11.3288 -11.3288 -11.3241 -11.3241 -11.3065 -11.3060 -1.3746 -1.3746 -1.3374 -1.3374 0.9197 0.9197 0.9917 0.9921 1.0846 1.0846 1.3598 1.3598 1.4049 1.4049 1.4615 1.4620 2.7880 2.7960 2.7960 2.8047 2.9942 3.0069 3.0130 3.0130 3.2371 3.2371 3.3831 3.4114 3.4114 3.4329 3.6549 3.6549 3.6766 3.6989 3.7433 3.7433 4.1031 4.1057 4.1057 4.1092 4.1490 4.1490 4.2179 4.2352 4.2370 4.2370 4.3194 4.3194 4.4283 4.4283 4.5641 4.5641 4.6700 4.6706 4.9188 4.9188 5.0912 5.0912 5.1786 5.2145 5.2145 5.2381 5.3170 5.3276 5.3319 5.3319 5.4171 5.4171 5.4573 5.4872 5.4872 5.5914 5.5914 5.6071 5.6446 5.6446 5.6855 5.6918 5.7140 5.7140 5.8331 5.8331 5.8681 5.9028 5.9318 5.9318 6.0108 6.0607 6.0607 6.0831 6.1980 6.2125 6.2125 6.2154 6.3029 6.3029 6.6755 6.6755 6.7274 6.7766 6.7847 6.7847 7.0994 7.1085 7.1085 7.1197 7.1653 7.1653 8.9790 8.9790 10.8969 10.8969 10.8997 10.9122 10.9464 10.9464 11.7946 11.7997 11.7997 11.8069 14.1357 14.1357 14.1374 14.1500 14.3692 14.3692 14.4626 14.4626 15.4185 15.4185 15.4693 15.4744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 8404 PWs) bands (ev): -14.2099 -14.2099 -14.2097 -14.2097 -11.4003 -11.4003 -11.3923 -11.3923 -11.3507 -11.3507 -11.3432 -11.3432 -11.3181 -11.3181 -11.3129 -11.3129 -1.3084 -1.3084 -1.3065 -1.3065 0.8985 0.8985 0.9320 0.9320 1.1207 1.1207 1.1596 1.1596 1.4264 1.4264 1.4453 1.4453 2.8683 2.8683 2.8758 2.8758 3.0500 3.0500 3.0535 3.0535 3.1843 3.1843 3.2126 3.2126 3.5281 3.5281 3.5768 3.5768 3.6446 3.6446 3.6722 3.6722 4.0453 4.0453 4.0743 4.0743 4.2585 4.2585 4.2826 4.2826 4.3600 4.3600 4.4146 4.4146 4.5430 4.5430 4.6242 4.6242 4.8545 4.8545 5.0124 5.0124 5.0862 5.0862 5.1207 5.1207 5.2519 5.2519 5.2771 5.2771 5.3397 5.3397 5.3968 5.3968 5.4387 5.4387 5.5359 5.5359 5.5628 5.5628 5.6273 5.6273 5.6703 5.6703 5.7690 5.7690 5.7886 5.7886 5.8671 5.8671 5.9799 5.9799 6.0020 6.0020 6.0546 6.0546 6.1022 6.1022 6.2081 6.2081 6.2431 6.2431 6.5877 6.5877 6.6487 6.6487 6.8439 6.8439 6.8908 6.8908 7.1741 7.1741 7.2241 7.2241 9.8332 9.8332 9.8431 9.8431 11.1550 11.1550 11.1617 11.1617 11.4499 11.4499 11.4544 11.4544 13.9885 13.9885 14.0229 14.0229 14.7647 14.7647 14.7853 14.7853 15.0049 15.0049 15.0223 15.0223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 8416 PWs) bands (ev): -14.2062 -14.2062 -14.2061 -14.2061 -11.4051 -11.4051 -11.3931 -11.3931 -11.3494 -11.3494 -11.3455 -11.3455 -11.3259 -11.3259 -11.3141 -11.3141 -1.2549 -1.2549 -1.2529 -1.2529 0.8090 0.8090 0.9870 0.9870 1.0893 1.0893 1.0956 1.0956 1.2845 1.2845 1.4270 1.4270 2.9849 2.9849 2.9867 2.9867 3.0231 3.0231 3.0506 3.0506 3.2049 3.2049 3.2157 3.2157 3.4555 3.4555 3.5045 3.5045 3.5569 3.5569 3.5685 3.5685 4.0314 4.0314 4.2574 4.2574 4.2894 4.2894 4.3688 4.3688 4.5444 4.5444 4.5783 4.5783 4.6261 4.6261 4.8087 4.8087 4.9298 4.9298 4.9660 4.9660 5.0739 5.0739 5.1023 5.1023 5.2293 5.2293 5.2455 5.2455 5.3073 5.3073 5.3777 5.3777 5.4165 5.4165 5.4604 5.4604 5.5546 5.5546 5.6403 5.6403 5.6896 5.6896 5.7351 5.7351 5.7814 5.7814 5.8612 5.8612 5.9020 5.9020 5.9705 5.9705 6.0247 6.0247 6.0618 6.0618 6.1394 6.1394 6.1803 6.1803 6.5345 6.5345 6.7226 6.7226 6.7635 6.7635 6.7939 6.7939 7.1141 7.1141 7.2740 7.2740 10.3070 10.3070 10.3131 10.3131 10.5293 10.5293 10.6884 10.6884 11.3137 11.3137 11.4863 11.4863 13.4901 13.4901 13.5188 13.5188 15.1818 15.1818 15.2264 15.2264 15.2747 15.2747 15.7861 15.7861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 8480 PWs) bands (ev): -14.2026 -14.2026 -14.2026 -14.2026 -11.3899 -11.3899 -11.3899 -11.3899 -11.3422 -11.3422 -11.3422 -11.3422 -11.3422 -11.3422 -11.3422 -11.3422 -1.1950 -1.1950 -1.1950 -1.1950 0.9859 0.9859 0.9859 0.9859 1.0821 1.0821 1.0821 1.0821 1.0821 1.0821 1.0821 1.0821 3.1868 3.1868 3.1868 3.1868 3.1868 3.1868 3.1868 3.1868 3.2646 3.2646 3.2646 3.2646 3.2646 3.2646 3.2646 3.2646 3.3102 3.3102 3.3102 3.3102 4.4707 4.4707 4.4707 4.4707 4.4707 4.4707 4.4707 4.4707 4.5331 4.5331 4.5331 4.5331 4.8145 4.8145 4.8145 4.8145 5.0593 5.0593 5.0593 5.0593 5.0593 5.0593 5.0593 5.0593 5.2194 5.2194 5.2194 5.2194 5.3063 5.3063 5.3063 5.3063 5.3063 5.3063 5.3063 5.3063 5.5344 5.5344 5.5344 5.5344 5.8209 5.8209 5.8209 5.8209 5.8209 5.8209 5.8209 5.8209 5.8374 5.8374 5.8374 5.8374 5.9987 5.9987 5.9987 5.9987 5.9987 5.9987 5.9987 5.9987 6.8159 6.8159 6.8159 6.8159 6.8159 6.8159 6.8159 6.8159 6.9130 6.9130 6.9130 6.9130 10.7927 10.7927 10.7927 10.7927 10.8117 10.8117 10.8117 10.8117 10.8117 10.8117 10.8117 10.8117 12.6954 12.6954 12.6954 12.6954 16.0729 16.0729 16.0730 16.0730 16.1890 16.1890 16.1890 16.1890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5117 ev ! total energy = -805.11416785 Ry Harris-Foulkes estimate = -805.11416785 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -163.62741517 Ry hartree contribution = 187.36617351 Ry xc contribution = -217.86593361 Ry ewald contribution = -610.98696373 Ry smearing contrib. (-TS) = -0.00002885 Ry convergence has been achieved in 16 iterations Writing output data file Ag3AsO4.save init_run : 6.56s CPU 3.64s WALL ( 1 calls) electrons : 190.74s CPU 127.96s WALL ( 1 calls) Called by init_run: wfcinit : 5.34s CPU 2.94s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 152.59s CPU 107.44s WALL ( 16 calls) sum_band : 31.93s CPU 17.14s WALL ( 16 calls) v_of_rho : 0.21s CPU 0.10s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.18s CPU 0.09s WALL ( 17 calls) newd : 5.97s CPU 3.21s WALL ( 17 calls) mix_rho : 0.14s CPU 0.08s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.14s WALL ( 330 calls) cegterg : 149.26s CPU 105.70s WALL ( 160 calls) Called by sum_band: sum_band:bec : 4.56s CPU 2.32s WALL ( 160 calls) addusdens : 1.38s CPU 0.86s WALL ( 16 calls) Called by *egterg: h_psi : 103.47s CPU 65.92s WALL ( 688 calls) s_psi : 8.72s CPU 6.02s WALL ( 688 calls) g_psi : 0.10s CPU 0.06s WALL ( 518 calls) cdiaghg : 28.98s CPU 26.38s WALL ( 678 calls) cegterg:over : 3.86s CPU 3.82s WALL ( 518 calls) cegterg:upda : 3.54s CPU 2.58s WALL ( 518 calls) cegterg:last : 0.98s CPU 0.98s WALL ( 161 calls) cdiaghg:chol : 1.36s CPU 1.29s WALL ( 678 calls) cdiaghg:inve : 0.96s CPU 0.95s WALL ( 678 calls) cdiaghg:para : 2.09s CPU 1.97s WALL ( 1356 calls) Called by h_psi: h_psi:vloc : 86.82s CPU 54.87s WALL ( 688 calls) h_psi:vnl : 16.48s CPU 10.96s WALL ( 688 calls) add_vuspsi : 9.04s CPU 5.93s WALL ( 688 calls) General routines calbec : 11.32s CPU 7.05s WALL ( 848 calls) fft : 0.62s CPU 0.34s WALL ( 511 calls) ffts : 0.12s CPU 0.07s WALL ( 132 calls) fftw : 104.50s CPU 64.22s WALL ( 305100 calls) interpolate : 0.22s CPU 0.13s WALL ( 132 calls) Parallel routines fft_scatter : 63.76s CPU 40.93s WALL ( 305743 calls) PWSCF : 3m22.29s CPU 2m18.04s WALL This run was terminated on: 16: 0:26 24Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=