Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:25 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 72 processors 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 17 5 2060 923 137 Max 31 18 6 2073 948 146 Sum 2221 1285 367 148913 67397 10139 bravais-lattice index = 14 lattice parameter (alat) = 10.7544 a.u. unit-cell volume = 1902.2622 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 10.754431 celldm(2)= 1.000000 celldm(3)= 1.765946 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 1.765946 ) 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 0.566269 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) P 5.00 30.97380 P( 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 ) ( 0.8829731 ) 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 ) ( 0.8829731 ) 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 ) ( 0.8829731 ) 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 ) ( 0.8829731 ) 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 ) ( 0.8829731 ) 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 ) ( 0.8829731 ) 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 ) ( 0.8829731 ) 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 ) ( 0.8829731 ) 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 ) ( 0.8829731 ) 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 ) ( 0.8829731 ) 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 ) ( 0.8829731 ) 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 ) ( 0.8829731 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1887562), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1887562), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1887562), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1887562), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1887562), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1887562), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1887562), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 148913 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 67397 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 258, 76) NL pseudopotentials 0.54 Mb ( 129, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2067) G-vector shells 0.01 Mb ( 1049) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.20 Mb ( 258, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.63 Mb ( 272, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.88669, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 49.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 12.9 secs total energy = -380.26383681 Ry Harris-Foulkes estimate = -381.15416705 Ry estimated scf accuracy < 1.19926996 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 4.1 total cpu time spent up to now is 17.7 secs total energy = -380.40346286 Ry Harris-Foulkes estimate = -381.39432772 Ry estimated scf accuracy < 2.43133820 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 3.0 total cpu time spent up to now is 21.9 secs total energy = -380.85884646 Ry Harris-Foulkes estimate = -380.86406818 Ry estimated scf accuracy < 0.02345092 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-05, avg # of iterations = 7.5 total cpu time spent up to now is 27.7 secs total energy = -380.86174310 Ry Harris-Foulkes estimate = -380.86199087 Ry estimated scf accuracy < 0.00139806 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 9.1 total cpu time spent up to now is 34.0 secs total energy = -380.86194276 Ry Harris-Foulkes estimate = -380.86200266 Ry estimated scf accuracy < 0.00014126 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 2.0 total cpu time spent up to now is 37.8 secs total energy = -380.86196405 Ry Harris-Foulkes estimate = -380.86196278 Ry estimated scf accuracy < 0.00001322 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 41.8 secs total energy = -380.86196601 Ry Harris-Foulkes estimate = -380.86196603 Ry estimated scf accuracy < 0.00000029 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-10, avg # of iterations = 3.3 total cpu time spent up to now is 46.7 secs total energy = -380.86196613 Ry Harris-Foulkes estimate = -380.86196613 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 2.1 total cpu time spent up to now is 50.9 secs total energy = -380.86196613 Ry Harris-Foulkes estimate = -380.86196613 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 2.0 total cpu time spent up to now is 54.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8343 PWs) bands (ev): -26.9346 -26.9346 -26.8929 -26.8929 -26.8924 -26.8924 -26.8508 -26.8508 -26.5222 -26.5222 -26.5218 -26.5218 -10.6975 -10.6975 -10.6685 -10.6685 -10.6218 -10.6218 -10.5425 -10.5425 -10.4598 -10.4598 -10.4521 -10.4521 -10.3905 -10.3905 -10.3380 -10.3380 -10.3185 -10.3185 -10.2646 -10.2646 -10.2422 -10.2422 -10.2315 -10.2315 -10.2049 -10.2049 -10.1545 -10.1545 -9.9909 -9.9909 -9.9600 -9.9600 -9.8940 -9.8940 -9.8774 -9.8774 -3.6859 -3.6859 -3.5558 -3.5558 2.9088 2.9088 3.7141 3.7141 3.7412 3.7412 3.8452 3.8452 3.8752 3.8752 3.8838 3.8838 4.2458 4.2458 6.6961 6.6961 6.8182 6.8182 7.2130 7.2130 7.2157 7.2157 7.8948 7.8948 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 0.0001 0.0001 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 0.1888 ( 8379 PWs) bands (ev): -26.9290 -26.9290 -26.9137 -26.9137 -26.8717 -26.8717 -26.8564 -26.8564 -26.5222 -26.5222 -26.5219 -26.5219 -10.6910 -10.6910 -10.6771 -10.6771 -10.6056 -10.6056 -10.5698 -10.5698 -10.4480 -10.4480 -10.4168 -10.4168 -10.4166 -10.4166 -10.3635 -10.3635 -10.2883 -10.2883 -10.2574 -10.2574 -10.2481 -10.2481 -10.2465 -10.2465 -10.1916 -10.1916 -10.1667 -10.1667 -9.9839 -9.9839 -9.9685 -9.9685 -9.8895 -9.8895 -9.8812 -9.8812 -3.6511 -3.6511 -3.5859 -3.5859 3.0086 3.0086 3.3713 3.3713 3.7477 3.7477 3.7740 3.7740 3.8122 3.8122 3.8410 3.8410 4.9658 4.9658 5.9555 5.9555 7.1776 7.1776 7.3555 7.3555 7.3597 7.3597 7.7023 7.7023 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 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 0.1925-0.0000 ( 8413 PWs) bands (ev): -26.9317 -26.9317 -26.8949 -26.8949 -26.8900 -26.8900 -26.8533 -26.8533 -26.5228 -26.5228 -26.5224 -26.5224 -10.6997 -10.6997 -10.6704 -10.6704 -10.6312 -10.6312 -10.5665 -10.5665 -10.4586 -10.4586 -10.4350 -10.4350 -10.4098 -10.4098 -10.3569 -10.3569 -10.3235 -10.3235 -10.2682 -10.2682 -10.2354 -10.2354 -10.2144 -10.2144 -10.1830 -10.1830 -10.1490 -10.1490 -9.9821 -9.9821 -9.9669 -9.9669 -9.8905 -9.8905 -9.8838 -9.8838 -3.6452 -3.6452 -3.5343 -3.5343 3.0148 3.0148 3.3322 3.3322 3.6470 3.6470 3.7666 3.7666 3.8808 3.8808 3.8878 3.8878 4.8709 4.8709 6.3580 6.3580 7.0927 7.0927 7.2850 7.2851 7.2879 7.2880 7.5607 7.5607 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 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 0.1925 0.1888 ( 8413 PWs) bands (ev): -26.9264 -26.9264 -26.9122 -26.9122 -26.8728 -26.8728 -26.8585 -26.8585 -26.5227 -26.5227 -26.5225 -26.5225 -10.6929 -10.6929 -10.6788 -10.6788 -10.6158 -10.6158 -10.5848 -10.5848 -10.4567 -10.4567 -10.4316 -10.4316 -10.4042 -10.4042 -10.3677 -10.3677 -10.3041 -10.3041 -10.2792 -10.2792 -10.2306 -10.2306 -10.2174 -10.2174 -10.1788 -10.1788 -10.1605 -10.1605 -9.9785 -9.9785 -9.9710 -9.9710 -9.8883 -9.8883 -9.8849 -9.8849 -3.6150 -3.6150 -3.5595 -3.5595 3.0471 3.0471 3.2104 3.2104 3.6909 3.6909 3.7697 3.7697 3.8020 3.8020 3.8579 3.8579 5.2704 5.2704 5.9731 5.9731 7.1648 7.1648 7.2970 7.2970 7.4223 7.4223 7.5649 7.5649 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 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 0.3849-0.0000 ( 8429 PWs) bands (ev): -26.9243 -26.9243 -26.9003 -26.9003 -26.8836 -26.8836 -26.8595 -26.8595 -26.5238 -26.5238 -26.5233 -26.5233 -10.7027 -10.7027 -10.6840 -10.6840 -10.6466 -10.6466 -10.5882 -10.5882 -10.4670 -10.4670 -10.4532 -10.4532 -10.4089 -10.4089 -10.3721 -10.3721 -10.3371 -10.3371 -10.2693 -10.2693 -10.2134 -10.2134 -10.1965 -10.1965 -10.1533 -10.1533 -10.1399 -10.1399 -9.9786 -9.9786 -9.9666 -9.9666 -9.8944 -9.8944 -9.8835 -9.8835 -3.5612 -3.5612 -3.4956 -3.4956 3.0630 3.0630 3.2776 3.2776 3.3123 3.3123 3.8386 3.8386 3.8631 3.8631 3.9393 3.9393 5.6058 5.6058 5.9326 5.9326 6.6687 6.6687 7.3171 7.3171 7.4342 7.4342 7.5852 7.5852 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 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 0.3849 0.1888 ( 8442 PWs) bands (ev): -26.9203 -26.9203 -26.9097 -26.9097 -26.8742 -26.8742 -26.8636 -26.8636 -26.5237 -26.5237 -26.5235 -26.5235 -10.6964 -10.6964 -10.6867 -10.6867 -10.6338 -10.6338 -10.6044 -10.6044 -10.4711 -10.4711 -10.4507 -10.4507 -10.4075 -10.4075 -10.3831 -10.3831 -10.3128 -10.3128 -10.2822 -10.2822 -10.2065 -10.2065 -10.1946 -10.1946 -10.1565 -10.1565 -10.1485 -10.1485 -9.9753 -9.9753 -9.9694 -9.9694 -9.8911 -9.8911 -9.8857 -9.8857 -3.5421 -3.5421 -3.5092 -3.5092 3.0228 3.0228 3.0703 3.0703 3.5936 3.5936 3.7967 3.7967 3.8743 3.8743 3.9177 3.9177 5.6297 5.6297 5.7991 5.7991 6.9819 6.9819 7.2775 7.2775 7.5390 7.5392 7.6292 7.6294 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 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 ( 8448 PWs) bands (ev): -26.9187 -26.9187 -26.9049 -26.9049 -26.8785 -26.8785 -26.8647 -26.8647 -26.5243 -26.5243 -26.5239 -26.5239 -10.7023 -10.7023 -10.6964 -10.6964 -10.6528 -10.6528 -10.5932 -10.5932 -10.4707 -10.4707 -10.4688 -10.4688 -10.4011 -10.4011 -10.3774 -10.3774 -10.3504 -10.3504 -10.2674 -10.2674 -10.1950 -10.1950 -10.1891 -10.1891 -10.1461 -10.1461 -10.1393 -10.1393 -9.9723 -9.9723 -9.9701 -9.9701 -9.8932 -9.8932 -9.8848 -9.8848 -3.5135 -3.5135 -3.4829 -3.4829 3.0349 3.0349 3.1362 3.1362 3.4736 3.4736 3.7941 3.7941 3.8955 3.8955 3.9632 3.9632 5.7666 5.7666 5.7885 5.7885 6.6907 6.6907 7.1083 7.1083 7.1887 7.1887 7.5098 7.5098 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 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 0.1888 ( 8416 PWs) bands (ev): -26.9159 -26.9159 -26.9093 -26.9093 -26.8740 -26.8740 -26.8673 -26.8673 -26.5241 -26.5241 -26.5240 -26.5240 -10.6978 -10.6978 -10.6931 -10.6931 -10.6415 -10.6415 -10.6105 -10.6105 -10.4806 -10.4806 -10.4548 -10.4548 -10.4167 -10.4167 -10.3921 -10.3921 -10.3138 -10.3138 -10.2796 -10.2796 -10.1917 -10.1917 -10.1822 -10.1822 -10.1518 -10.1518 -10.1444 -10.1444 -9.9720 -9.9720 -9.9709 -9.9709 -9.8906 -9.8906 -9.8865 -9.8865 -3.5030 -3.5030 -3.4877 -3.4877 2.9806 2.9806 3.0334 3.0334 3.6315 3.6315 3.8002 3.8002 3.9133 3.9133 3.9471 3.9471 5.6459 5.6459 5.7310 5.7310 6.9452 6.9452 7.1336 7.1336 7.4402 7.4404 7.5123 7.5123 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 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 = 0.1667 0.2887-0.0000 ( 8451 PWs) bands (ev): -26.9265 -26.9265 -26.8987 -26.8987 -26.8855 -26.8855 -26.8578 -26.8578 -26.5236 -26.5236 -26.5231 -26.5231 -10.7021 -10.7021 -10.6806 -10.6806 -10.6398 -10.6398 -10.5855 -10.5855 -10.4854 -10.4854 -10.4235 -10.4235 -10.4128 -10.4128 -10.3576 -10.3576 -10.3373 -10.3373 -10.2886 -10.2886 -10.2132 -10.2132 -10.1936 -10.1936 -10.1632 -10.1632 -10.1409 -10.1409 -9.9788 -9.9788 -9.9673 -9.9673 -9.8917 -9.8917 -9.8860 -9.8860 -3.5833 -3.5833 -3.5044 -3.5044 3.1322 3.1322 3.2033 3.2033 3.4302 3.4302 3.7873 3.7873 3.8652 3.8652 3.8690 3.8690 5.4639 5.4639 6.0564 6.0564 6.8250 6.8250 7.1845 7.1845 7.5331 7.5331 7.6246 7.6246 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 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 = 0.1667 0.2887 0.1888 ( 8430 PWs) bands (ev): -26.9220 -26.9220 -26.9102 -26.9102 -26.8740 -26.8740 -26.8621 -26.8621 -26.5234 -26.5234 -26.5232 -26.5232 -10.6958 -10.6958 -10.6836 -10.6836 -10.6282 -10.6282 -10.6011 -10.6011 -10.4782 -10.4782 -10.4455 -10.4455 -10.3943 -10.3943 -10.3725 -10.3725 -10.3257 -10.3257 -10.2743 -10.2743 -10.2228 -10.2228 -10.1907 -10.1907 -10.1633 -10.1633 -10.1507 -10.1507 -9.9781 -9.9781 -9.9672 -9.9672 -9.8905 -9.8905 -9.8862 -9.8862 -3.5609 -3.5609 -3.5214 -3.5214 3.0860 3.0860 3.0877 3.0877 3.6047 3.6047 3.7516 3.7516 3.8276 3.8276 3.8973 3.8973 5.5897 5.5897 5.8694 5.8694 6.9949 6.9949 7.3246 7.3246 7.3627 7.3627 7.6159 7.6159 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 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 = 0.1667 0.4811-0.0000 ( 8443 PWs) bands (ev): -26.9187 -26.9187 -26.9049 -26.9049 -26.8785 -26.8785 -26.8646 -26.8646 -26.5243 -26.5243 -26.5238 -26.5238 -10.7047 -10.7047 -10.6973 -10.6973 -10.6413 -10.6413 -10.5965 -10.5965 -10.5169 -10.5169 -10.4203 -10.4203 -10.4081 -10.4081 -10.3696 -10.3696 -10.3373 -10.3373 -10.2976 -10.2976 -10.2035 -10.2035 -10.1709 -10.1709 -10.1499 -10.1499 -10.1345 -10.1345 -9.9820 -9.9820 -9.9597 -9.9597 -9.8950 -9.8950 -9.8851 -9.8851 -3.5165 -3.5165 -3.4817 -3.4817 3.1054 3.1054 3.2657 3.2657 3.4706 3.4706 3.7514 3.7514 3.7982 3.7982 3.8046 3.8046 5.7978 5.7978 5.8660 5.8660 6.8148 6.8148 7.0076 7.0076 7.1923 7.1923 7.4285 7.4285 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 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 = 0.1667 0.4811 0.1888 ( 8441 PWs) bands (ev): -26.9160 -26.9160 -26.9093 -26.9093 -26.8740 -26.8740 -26.8674 -26.8674 -26.5242 -26.5242 -26.5239 -26.5239 -10.6981 -10.6981 -10.6914 -10.6914 -10.6364 -10.6364 -10.6140 -10.6140 -10.5058 -10.5058 -10.4558 -10.4558 -10.4040 -10.4040 -10.3631 -10.3631 -10.3268 -10.3268 -10.2846 -10.2846 -10.2002 -10.2002 -10.1785 -10.1785 -10.1566 -10.1566 -10.1348 -10.1348 -9.9814 -9.9814 -9.9599 -9.9599 -9.8943 -9.8943 -9.8854 -9.8854 -3.5050 -3.5050 -3.4876 -3.4876 3.0687 3.0687 3.1213 3.1213 3.5812 3.5812 3.6604 3.6604 3.8657 3.8657 3.9239 3.9239 5.7411 5.7411 5.7844 5.7844 6.7768 6.7768 6.9620 6.9620 7.4143 7.4143 7.6051 7.6051 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 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 = 0.3333 0.5774-0.0000 ( 8433 PWs) bands (ev): -26.9115 -26.9115 -26.9115 -26.9115 -26.8716 -26.8716 -26.8716 -26.8716 -26.5246 -26.5246 -26.5241 -26.5241 -10.7086 -10.7086 -10.7028 -10.7028 -10.6265 -10.6265 -10.6075 -10.6075 -10.5407 -10.5407 -10.4174 -10.4174 -10.4002 -10.4002 -10.3625 -10.3625 -10.3340 -10.3340 -10.3138 -10.3138 -10.2089 -10.2089 -10.1590 -10.1590 -10.1449 -10.1449 -10.1284 -10.1284 -9.9868 -9.9868 -9.9522 -9.9522 -9.8988 -9.8988 -9.8843 -9.8843 -3.4862 -3.4862 -3.4844 -3.4844 3.2875 3.2875 3.4078 3.4078 3.5242 3.5242 3.5370 3.5370 3.6740 3.6740 3.6768 3.6768 5.8149 5.8149 5.9277 5.9277 6.8496 6.8496 6.8527 6.8527 7.2775 7.2775 7.2892 7.2892 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 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 = 0.3333 0.5774 0.1888 ( 8451 PWs) bands (ev): -26.9115 -26.9115 -26.9115 -26.9115 -26.8716 -26.8716 -26.8716 -26.8716 -26.5245 -26.5245 -26.5242 -26.5242 -10.6978 -10.6978 -10.6937 -10.6937 -10.6282 -10.6282 -10.6270 -10.6270 -10.5263 -10.5263 -10.4692 -10.4692 -10.3919 -10.3919 -10.3380 -10.3380 -10.3199 -10.3199 -10.3127 -10.3127 -10.1993 -10.1993 -10.1691 -10.1691 -10.1620 -10.1620 -10.1216 -10.1216 -9.9856 -9.9856 -9.9530 -9.9530 -9.8985 -9.8985 -9.8845 -9.8845 -3.4834 -3.4834 -3.4815 -3.4815 3.3188 3.3188 3.3256 3.3256 3.3350 3.3350 3.3833 3.3833 3.8929 3.8929 3.9005 3.9005 5.8285 5.8285 5.8833 5.8833 6.5774 6.5774 6.5818 6.5818 7.6537 7.6537 7.6632 7.6632 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 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 4.1187 ev ! total energy = -380.86196613 Ry Harris-Foulkes estimate = -380.86196613 Ry estimated scf accuracy < 7.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -154.74256948 Ry hartree contribution = 92.47921745 Ry xc contribution = -76.25804645 Ry ewald contribution = -242.34056761 Ry smearing contrib. (-TS) = -0.00000004 Ry convergence has been achieved in 10 iterations Writing output data file K3P.save init_run : 2.04s CPU 2.14s WALL ( 1 calls) electrons : 45.82s CPU 46.45s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.72s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 38.03s CPU 38.48s WALL ( 10 calls) sum_band : 6.47s CPU 6.55s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 1.27s CPU 1.30s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 294 calls) cegterg : 36.59s CPU 37.00s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.25s WALL ( 140 calls) addusdens : 0.59s CPU 0.59s WALL ( 10 calls) Called by *egterg: h_psi : 23.68s CPU 24.01s WALL ( 718 calls) s_psi : 2.16s CPU 2.23s WALL ( 718 calls) g_psi : 0.01s CPU 0.03s WALL ( 564 calls) cdiaghg : 9.54s CPU 9.61s WALL ( 704 calls) cegterg:over : 1.06s CPU 1.01s WALL ( 564 calls) cegterg:upda : 0.74s CPU 0.73s WALL ( 564 calls) cegterg:last : 0.23s CPU 0.26s WALL ( 140 calls) cdiaghg:chol : 0.35s CPU 0.43s WALL ( 704 calls) cdiaghg:inve : 0.28s CPU 0.28s WALL ( 704 calls) cdiaghg:para : 0.46s CPU 0.54s WALL ( 1408 calls) Called by h_psi: h_psi:vloc : 20.20s CPU 20.53s WALL ( 718 calls) h_psi:vnl : 3.46s CPU 3.43s WALL ( 718 calls) add_vuspsi : 1.89s CPU 1.84s WALL ( 718 calls) General routines calbec : 2.14s CPU 2.17s WALL ( 858 calls) fft : 0.16s CPU 0.16s WALL ( 325 calls) ffts : 0.02s CPU 0.03s WALL ( 84 calls) fftw : 23.12s CPU 23.42s WALL ( 133556 calls) interpolate : 0.06s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 14.18s CPU 14.24s WALL ( 133965 calls) PWSCF : 51.60s CPU 58.28s WALL This run was terminated on: 5:44:23 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=