Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:23 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 95 38 10 15103 3756 544 Max 96 39 11 15122 3780 561 Sum 3427 1369 379 543917 135665 19801 bravais-lattice index = 14 lattice parameter (alat) = 10.8281 a.u. unit-cell volume = 3687.2208 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 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)= 10.828130 celldm(2)= 1.000000 celldm(3)= 3.353576 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.353576 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.298189 ) PseudoPot. # 1 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. # 2 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. # 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 As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) Au 11.00 196.96660 Au( 1.00) 24 Sym. Ops., with 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6767880 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6767880 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6767880 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6767880 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6767880 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6767880 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6767880 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6767880 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6767880 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6767880 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6767880 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6767880 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.0993964), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.0993964), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.0993964), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.0993964), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 543917 G-vectors FFT dimensions: ( 72, 72, 240) Smooth grid: 135665 G-vectors FFT dimensions: ( 45, 45, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.32 Mb ( 964, 158) NL pseudopotentials 3.41 Mb ( 482, 464) Each V/rho on FFT grid 0.55 Mb ( 36288) Each G-vector array 0.12 Mb ( 15122) G-vector shells 0.06 Mb ( 7217) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.30 Mb ( 964, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 2.24 Mb ( 464, 2, 158) Arrays for rho mixing 4.43 Mb ( 36288, 8) Initial potential from superposition of free atoms starting charge 131.81054, renormalised to 132.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 87.9 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.84E-04, avg # of iterations = 2.5 total cpu time spent up to now is 28.5 secs total energy = -839.71209044 Ry Harris-Foulkes estimate = -840.63105870 Ry estimated scf accuracy < 1.29586930 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 4.5 total cpu time spent up to now is 41.0 secs total energy = -839.80016290 Ry Harris-Foulkes estimate = -840.70074162 Ry estimated scf accuracy < 1.90194520 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 4.2 total cpu time spent up to now is 52.6 secs total energy = -840.19542611 Ry Harris-Foulkes estimate = -840.35072562 Ry estimated scf accuracy < 0.45471901 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 3.9 total cpu time spent up to now is 63.2 secs total energy = -840.27124696 Ry Harris-Foulkes estimate = -840.27540782 Ry estimated scf accuracy < 0.01337756 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 11.2 total cpu time spent up to now is 82.6 secs total energy = -840.27386764 Ry Harris-Foulkes estimate = -840.27495047 Ry estimated scf accuracy < 0.00225070 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.71E-06, avg # of iterations = 9.6 total cpu time spent up to now is 98.5 secs total energy = -840.27440091 Ry Harris-Foulkes estimate = -840.27452504 Ry estimated scf accuracy < 0.00028524 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 108.8 secs total energy = -840.27447151 Ry Harris-Foulkes estimate = -840.27447204 Ry estimated scf accuracy < 0.00000774 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-09, avg # of iterations = 4.0 total cpu time spent up to now is 122.1 secs total energy = -840.27447573 Ry Harris-Foulkes estimate = -840.27447524 Ry estimated scf accuracy < 0.00000064 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-10, avg # of iterations = 2.4 total cpu time spent up to now is 133.2 secs total energy = -840.27447598 Ry Harris-Foulkes estimate = -840.27447597 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-11, avg # of iterations = 2.9 total cpu time spent up to now is 143.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16947 PWs) bands (ev): -26.4530 -26.4530 -26.4530 -26.4530 -26.1990 -26.1990 -26.1987 -26.1987 -26.1708 -26.1708 -26.1706 -26.1706 -26.0244 -26.0244 -26.0243 -26.0243 -26.0182 -26.0182 -26.0181 -26.0181 -10.1655 -10.1655 -10.1652 -10.1652 -9.9664 -9.9664 -9.9408 -9.9408 -9.9339 -9.9339 -9.8818 -9.8818 -9.8814 -9.8814 -9.8812 -9.8812 -9.8652 -9.8652 -9.8299 -9.8299 -9.7769 -9.7769 -9.7580 -9.7580 -9.7104 -9.7104 -9.6967 -9.6967 -9.6815 -9.6815 -9.6787 -9.6787 -9.6603 -9.6603 -9.6467 -9.6467 -9.6087 -9.6087 -9.5968 -9.5968 -9.5799 -9.5799 -9.5770 -9.5770 -9.4994 -9.4994 -9.4827 -9.4827 -9.4597 -9.4597 -9.4440 -9.4440 -9.4008 -9.4008 -9.3996 -9.3996 -9.3905 -9.3905 -9.3886 -9.3886 -4.9114 -4.9114 -4.8615 -4.8615 -4.3155 -4.3155 -4.2486 -4.2486 -0.0933 -0.0933 -0.0580 -0.0580 0.2858 0.2858 0.2861 0.2861 0.9580 0.9580 1.0529 1.0529 1.4685 1.4685 1.4706 1.4706 1.5000 1.5000 1.5101 1.5101 1.8929 1.8929 1.8930 1.8930 3.2807 3.2807 3.7819 3.7819 3.8103 3.8103 3.8524 3.8524 4.0066 4.0066 4.0614 4.0614 4.5827 4.5827 4.6471 4.6471 4.7849 4.7849 4.8682 4.8682 5.2136 5.2136 6.1096 6.1096 6.7228 6.7228 7.1500 7.1500 7.2631 7.2631 7.2751 7.2751 7.3847 7.3847 7.4247 7.4247 7.4614 7.4614 7.5525 7.5525 8.3229 8.3229 8.3252 8.3253 8.3449 8.3450 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.0994 ( 16971 PWs) bands (ev): -26.4530 -26.4530 -26.4530 -26.4530 -26.1989 -26.1989 -26.1988 -26.1988 -26.1707 -26.1707 -26.1707 -26.1707 -26.0244 -26.0244 -26.0244 -26.0244 -26.0182 -26.0182 -26.0181 -26.0181 -10.1654 -10.1654 -10.1653 -10.1653 -9.9630 -9.9630 -9.9532 -9.9532 -9.9176 -9.9176 -9.8967 -9.8967 -9.8816 -9.8816 -9.8814 -9.8814 -9.8516 -9.8516 -9.8364 -9.8364 -9.7723 -9.7723 -9.7631 -9.7631 -9.7063 -9.7063 -9.6996 -9.6996 -9.6808 -9.6808 -9.6794 -9.6794 -9.6573 -9.6573 -9.6507 -9.6507 -9.6052 -9.6052 -9.5994 -9.5994 -9.5792 -9.5792 -9.5778 -9.5778 -9.4961 -9.4961 -9.4882 -9.4882 -9.4544 -9.4544 -9.4470 -9.4470 -9.4006 -9.4006 -9.3999 -9.3999 -9.3899 -9.3899 -9.3890 -9.3890 -4.8998 -4.8998 -4.8750 -4.8750 -4.2978 -4.2978 -4.2644 -4.2644 -0.0842 -0.0842 -0.0665 -0.0665 0.2858 0.2858 0.2860 0.2860 0.9801 0.9801 1.0275 1.0275 1.4690 1.4690 1.4701 1.4701 1.5016 1.5016 1.5065 1.5065 1.8929 1.8929 1.8930 1.8930 3.3887 3.3887 3.6347 3.6347 3.8164 3.8164 3.8397 3.8397 4.0194 4.0194 4.0467 4.0467 4.6014 4.6014 4.6350 4.6350 4.8065 4.8065 4.8481 4.8481 5.4229 5.4229 5.8458 5.8458 6.8296 6.8296 7.0392 7.0392 7.1951 7.1951 7.2444 7.2444 7.4543 7.4543 7.5178 7.5178 7.5675 7.5675 7.6358 7.6358 8.2642 8.2643 8.3435 8.3436 8.3623 8.3626 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 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 16895 PWs) bands (ev): -26.4525 -26.4525 -26.4525 -26.4525 -26.1946 -26.1946 -26.1945 -26.1945 -26.1737 -26.1737 -26.1735 -26.1735 -26.0253 -26.0253 -26.0252 -26.0252 -26.0187 -26.0187 -26.0186 -26.0186 -10.1694 -10.1694 -10.1691 -10.1691 -9.9700 -9.9700 -9.9559 -9.9559 -9.9317 -9.9317 -9.9170 -9.9170 -9.9010 -9.9010 -9.8885 -9.8885 -9.8660 -9.8660 -9.8547 -9.8547 -9.7707 -9.7707 -9.7604 -9.7604 -9.7363 -9.7363 -9.7154 -9.7154 -9.6860 -9.6860 -9.6778 -9.6778 -9.6372 -9.6372 -9.6366 -9.6366 -9.5955 -9.5955 -9.5845 -9.5845 -9.5709 -9.5709 -9.5650 -9.5650 -9.4902 -9.4902 -9.4767 -9.4767 -9.4562 -9.4562 -9.4488 -9.4488 -9.4038 -9.4038 -9.3985 -9.3985 -9.3960 -9.3960 -9.3925 -9.3925 -4.8524 -4.8524 -4.8177 -4.8177 -4.2607 -4.2607 -4.2136 -4.2136 -0.0694 -0.0694 -0.0436 -0.0436 0.2726 0.2726 0.2729 0.2729 0.9822 0.9822 1.0500 1.0500 1.4504 1.4504 1.4525 1.4525 1.6599 1.6599 1.6644 1.6644 1.8760 1.8760 1.8768 1.8768 3.3704 3.3704 3.3778 3.3778 3.4979 3.4979 3.7813 3.7813 3.9789 3.9789 4.0209 4.0209 4.3104 4.3104 4.4258 4.4258 4.7549 4.7549 4.8144 4.8144 5.9357 5.9357 6.5197 6.5197 6.6333 6.6333 6.7456 6.7456 7.3545 7.3545 7.3808 7.3808 7.5148 7.5148 7.5813 7.5813 7.7539 7.7539 7.9666 7.9666 8.0250 8.0250 8.1447 8.1447 8.3547 8.3547 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 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 0.0000 0.0000 k = 0.0000 0.2887 0.0994 ( 16926 PWs) bands (ev): -26.4525 -26.4525 -26.4525 -26.4525 -26.1946 -26.1946 -26.1945 -26.1945 -26.1737 -26.1737 -26.1736 -26.1736 -26.0253 -26.0253 -26.0252 -26.0252 -26.0187 -26.0187 -26.0187 -26.0187 -10.1694 -10.1694 -10.1692 -10.1692 -9.9675 -9.9675 -9.9609 -9.9609 -9.9258 -9.9258 -9.9190 -9.9190 -9.8993 -9.8993 -9.8934 -9.8934 -9.8620 -9.8620 -9.8567 -9.8567 -9.7693 -9.7693 -9.7645 -9.7645 -9.7297 -9.7297 -9.7197 -9.7197 -9.6839 -9.6839 -9.6797 -9.6797 -9.6373 -9.6373 -9.6368 -9.6368 -9.5926 -9.5926 -9.5871 -9.5871 -9.5695 -9.5695 -9.5665 -9.5665 -9.4872 -9.4872 -9.4806 -9.4806 -9.4537 -9.4537 -9.4502 -9.4502 -9.4028 -9.4028 -9.4004 -9.4004 -9.3945 -9.3945 -9.3930 -9.3930 -4.8442 -4.8442 -4.8269 -4.8269 -4.2485 -4.2485 -4.2249 -4.2249 -0.0628 -0.0628 -0.0499 -0.0499 0.2727 0.2727 0.2728 0.2728 0.9983 0.9983 1.0322 1.0322 1.4511 1.4511 1.4521 1.4521 1.6610 1.6610 1.6633 1.6633 1.8762 1.8762 1.8766 1.8766 3.3349 3.3349 3.3490 3.3490 3.6231 3.6231 3.7580 3.7580 3.9918 3.9918 4.0121 4.0121 4.3031 4.3031 4.3577 4.3577 4.7681 4.7681 4.7970 4.7970 6.1217 6.1217 6.4688 6.4688 6.5795 6.5795 6.6401 6.6401 7.3861 7.3861 7.4251 7.4251 7.4981 7.4981 7.5956 7.5956 7.7560 7.7560 7.9467 7.9467 8.0074 8.0074 8.1003 8.1003 8.3737 8.3737 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 16964 PWs) bands (ev): -26.4521 -26.4521 -26.4521 -26.4521 -26.1882 -26.1882 -26.1881 -26.1881 -26.1789 -26.1789 -26.1787 -26.1787 -26.0262 -26.0262 -26.0261 -26.0261 -26.0192 -26.0192 -26.0192 -26.0192 -10.1740 -10.1740 -10.1730 -10.1730 -9.9734 -9.9734 -9.9733 -9.9733 -9.9352 -9.9352 -9.9212 -9.9212 -9.9182 -9.9182 -9.9087 -9.9087 -9.8776 -9.8776 -9.8767 -9.8767 -9.7691 -9.7691 -9.7670 -9.7670 -9.7489 -9.7489 -9.7313 -9.7313 -9.6977 -9.6977 -9.6812 -9.6812 -9.6122 -9.6122 -9.5978 -9.5978 -9.5863 -9.5863 -9.5774 -9.5774 -9.5728 -9.5728 -9.5688 -9.5688 -9.4786 -9.4786 -9.4771 -9.4771 -9.4523 -9.4523 -9.4504 -9.4504 -9.4061 -9.4061 -9.3998 -9.3998 -9.3958 -9.3958 -9.3925 -9.3925 -4.7920 -4.7920 -4.7795 -4.7795 -4.2009 -4.2009 -4.1834 -4.1834 -0.0432 -0.0432 -0.0336 -0.0336 0.2593 0.2593 0.2593 0.2593 1.0126 1.0126 1.0401 1.0401 1.4345 1.4345 1.4348 1.4348 1.8281 1.8281 1.8285 1.8285 1.8943 1.8943 1.9054 1.9054 3.0798 3.0798 3.1117 3.1117 3.5323 3.5323 3.7367 3.7367 4.0401 4.0401 4.0550 4.0550 4.0727 4.0727 4.2752 4.2752 4.8128 4.8128 4.8177 4.8177 5.9764 5.9764 6.1823 6.1823 6.6604 6.6604 6.7766 6.7766 7.0873 7.0873 7.4139 7.4139 7.5829 7.5829 7.6384 7.6384 7.6835 7.6835 7.7407 7.7407 8.0313 8.0313 8.2976 8.2976 8.5053 8.5053 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.0994 ( 16956 PWs) bands (ev): -26.4521 -26.4521 -26.4520 -26.4520 -26.1882 -26.1882 -26.1881 -26.1881 -26.1788 -26.1788 -26.1787 -26.1787 -26.0261 -26.0261 -26.0261 -26.0261 -26.0192 -26.0192 -26.0192 -26.0192 -10.1737 -10.1737 -10.1732 -10.1732 -9.9735 -9.9735 -9.9734 -9.9734 -9.9332 -9.9332 -9.9274 -9.9274 -9.9129 -9.9129 -9.9084 -9.9084 -9.8787 -9.8787 -9.8768 -9.8768 -9.7698 -9.7698 -9.7685 -9.7685 -9.7434 -9.7434 -9.7349 -9.7349 -9.6936 -9.6936 -9.6854 -9.6854 -9.6085 -9.6085 -9.6013 -9.6013 -9.5848 -9.5848 -9.5804 -9.5804 -9.5708 -9.5708 -9.5689 -9.5689 -9.4782 -9.4782 -9.4774 -9.4774 -9.4519 -9.4519 -9.4510 -9.4510 -9.4048 -9.4048 -9.4018 -9.4018 -9.3945 -9.3945 -9.3930 -9.3930 -4.7889 -4.7889 -4.7827 -4.7827 -4.1965 -4.1965 -4.1877 -4.1877 -0.0408 -0.0408 -0.0360 -0.0360 0.2593 0.2593 0.2593 0.2593 1.0195 1.0195 1.0332 1.0332 1.4348 1.4348 1.4350 1.4350 1.8284 1.8284 1.8286 1.8286 1.8974 1.8974 1.9030 1.9030 3.0613 3.0613 3.0787 3.0787 3.6368 3.6368 3.7626 3.7626 4.0436 4.0436 4.0506 4.0506 4.0583 4.0583 4.1836 4.1836 4.8130 4.8130 4.8152 4.8152 6.0646 6.0646 6.1811 6.1811 6.6606 6.6606 6.6815 6.6815 7.2534 7.2534 7.4479 7.4479 7.4849 7.4849 7.5620 7.5620 7.6013 7.6013 7.6457 7.6457 8.2037 8.2037 8.4335 8.4335 8.4778 8.4778 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 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 16985 PWs) bands (ev): -26.4521 -26.4521 -26.4520 -26.4520 -26.1882 -26.1882 -26.1881 -26.1881 -26.1788 -26.1788 -26.1787 -26.1787 -26.0261 -26.0261 -26.0261 -26.0261 -26.0192 -26.0192 -26.0192 -26.0192 -10.1757 -10.1757 -10.1714 -10.1714 -9.9759 -9.9759 -9.9696 -9.9696 -9.9327 -9.9327 -9.9228 -9.9228 -9.9220 -9.9220 -9.9063 -9.9063 -9.8909 -9.8909 -9.8656 -9.8656 -9.7853 -9.7853 -9.7664 -9.7664 -9.7471 -9.7471 -9.7260 -9.7260 -9.6681 -9.6681 -9.6569 -9.6569 -9.6440 -9.6440 -9.6327 -9.6327 -9.5967 -9.5967 -9.5950 -9.5950 -9.5433 -9.5433 -9.5421 -9.5421 -9.4854 -9.4854 -9.4693 -9.4693 -9.4612 -9.4612 -9.4395 -9.4395 -9.4112 -9.4112 -9.4011 -9.4011 -9.3987 -9.3987 -9.3909 -9.3909 -4.7939 -4.7939 -4.7796 -4.7796 -4.2022 -4.2022 -4.1826 -4.1826 -0.0481 -0.0481 -0.0300 -0.0300 0.2586 0.2586 0.2592 0.2592 1.0096 1.0096 1.0450 1.0450 1.4196 1.4196 1.4496 1.4496 1.8247 1.8247 1.8264 1.8264 1.8737 1.8737 1.9059 1.9059 3.2455 3.2455 3.3265 3.3265 3.5561 3.5561 3.7403 3.7403 3.7962 3.7962 3.8136 3.8136 4.2029 4.2029 4.3221 4.3221 4.6199 4.6199 4.6638 4.6638 6.1500 6.1500 6.3407 6.3407 6.7794 6.7794 6.8344 6.8344 6.9070 6.9070 6.9784 6.9784 7.2752 7.2752 7.6930 7.6930 8.1749 8.1749 8.2834 8.2834 8.3669 8.3669 8.4164 8.4164 8.5474 8.5475 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 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 0.0000 0.0000 k = 0.2500 0.4330 0.0994 ( 16957 PWs) bands (ev): -26.4521 -26.4521 -26.4520 -26.4520 -26.1882 -26.1882 -26.1881 -26.1881 -26.1788 -26.1788 -26.1787 -26.1787 -26.0261 -26.0261 -26.0261 -26.0261 -26.0192 -26.0192 -26.0192 -26.0192 -10.1757 -10.1757 -10.1714 -10.1714 -9.9756 -9.9756 -9.9702 -9.9702 -9.9317 -9.9317 -9.9226 -9.9226 -9.9214 -9.9214 -9.9080 -9.9080 -9.8908 -9.8908 -9.8654 -9.8654 -9.7894 -9.7894 -9.7588 -9.7588 -9.7473 -9.7473 -9.7299 -9.7299 -9.6679 -9.6679 -9.6571 -9.6571 -9.6427 -9.6427 -9.6332 -9.6332 -9.5973 -9.5973 -9.5949 -9.5949 -9.5431 -9.5431 -9.5420 -9.5420 -9.4855 -9.4855 -9.4694 -9.4694 -9.4610 -9.4610 -9.4395 -9.4395 -9.4112 -9.4112 -9.4010 -9.4010 -9.3988 -9.3988 -9.3909 -9.3909 -4.7904 -4.7904 -4.7832 -4.7832 -4.1973 -4.1973 -4.1874 -4.1874 -0.0468 -0.0468 -0.0313 -0.0313 0.2586 0.2586 0.2592 0.2592 1.0146 1.0146 1.0399 1.0399 1.4197 1.4197 1.4500 1.4500 1.8253 1.8253 1.8262 1.8262 1.8743 1.8743 1.9058 1.9058 3.2370 3.2370 3.2655 3.2655 3.6416 3.6416 3.7133 3.7133 3.8198 3.8198 3.8799 3.8799 4.1956 4.1956 4.2520 4.2520 4.6139 4.6139 4.6371 4.6371 6.2272 6.2272 6.3485 6.3485 6.7591 6.7591 6.7914 6.7914 6.9197 6.9197 6.9739 6.9739 7.3930 7.3930 7.7312 7.7312 7.8408 7.8408 8.0998 8.0998 8.3785 8.3785 8.4475 8.4475 8.7163 8.7165 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 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 0.0000 0.0000 the Fermi energy is 5.0457 ev ! total energy = -840.27447601 Ry Harris-Foulkes estimate = -840.27447600 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -317.86478182 Ry hartree contribution = 205.14255785 Ry xc contribution = -222.26911422 Ry ewald contribution = -505.28313782 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 10 iterations Writing output data file K5As2Au.save init_run : 5.34s CPU 5.72s WALL ( 1 calls) electrons : 129.72s CPU 135.30s WALL ( 1 calls) Called by init_run: wfcinit : 3.75s CPU 3.81s WALL ( 1 calls) potinit : 0.22s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 106.12s CPU 106.83s WALL ( 11 calls) sum_band : 18.32s CPU 20.64s WALL ( 11 calls) v_of_rho : 0.31s CPU 0.31s WALL ( 11 calls) v_h : 0.03s CPU 0.03s WALL ( 11 calls) v_xc : 0.28s CPU 0.29s WALL ( 11 calls) newd : 4.99s CPU 7.79s WALL ( 11 calls) mix_rho : 0.19s CPU 0.19s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.43s WALL ( 184 calls) cegterg : 100.60s CPU 101.26s WALL ( 88 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.37s WALL ( 88 calls) addusdens : 4.64s CPU 6.86s WALL ( 11 calls) Called by *egterg: h_psi : 55.04s CPU 55.42s WALL ( 524 calls) s_psi : 8.30s CPU 8.31s WALL ( 524 calls) g_psi : 0.15s CPU 0.14s WALL ( 428 calls) cdiaghg : 23.81s CPU 24.14s WALL ( 508 calls) cegterg:over : 5.59s CPU 5.59s WALL ( 428 calls) cegterg:upda : 5.44s CPU 5.45s WALL ( 428 calls) cegterg:last : 1.67s CPU 1.67s WALL ( 88 calls) cdiaghg:chol : 1.57s CPU 1.57s WALL ( 508 calls) cdiaghg:inve : 1.29s CPU 1.25s WALL ( 508 calls) cdiaghg:para : 2.09s CPU 2.15s WALL ( 1016 calls) Called by h_psi: h_psi:vloc : 40.63s CPU 40.96s WALL ( 524 calls) h_psi:vnl : 13.99s CPU 14.02s WALL ( 524 calls) add_vuspsi : 7.17s CPU 7.15s WALL ( 524 calls) General routines calbec : 9.22s CPU 9.28s WALL ( 612 calls) fft : 1.30s CPU 1.33s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 43.60s CPU 43.83s WALL ( 178836 calls) interpolate : 0.21s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 13.08s CPU 13.46s WALL ( 179259 calls) PWSCF : 2m20.13s CPU 2m27.91s WALL This run was terminated on: 19:17:51 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=