Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 12:58:34 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 71 45 12 3301 1653 246 Max 72 46 14 3308 1670 253 Sum 2587 1639 463 118995 59713 8939 bravais-lattice index = 14 lattice parameter (alat) = 10.9056 a.u. unit-cell volume = 1248.4129 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 10.905609 celldm(2)= 1.000000 celldm(3)= 1.111419 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 1.111419 ) 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 0.899751 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) F 7.00 18.99840 F( 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 ) ( 0.5557096 ) 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 ) ( 0.5557096 ) 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 ) ( 0.5557096 ) 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 ) ( 0.5557096 ) 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 ) ( 0.5557096 ) 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 ) ( 0.5557096 ) 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 ) ( 0.5557096 ) 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 ) ( 0.5557096 ) 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 ) ( 0.5557096 ) 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 ) ( 0.5557096 ) 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 ) ( 0.5557096 ) 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 ) ( 0.5557096 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2249376), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4498753), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2249376), wk = 0.1200000 k( 6) = ( 0.0000000 0.2309401 -0.4498753), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2249376), wk = 0.1200000 k( 9) = ( 0.0000000 0.4618802 -0.4498753), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2249376), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4498753), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2249376), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4498753), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.1200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.1200000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 Dense grid: 118995 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 59713 G-vectors FFT dimensions: ( 50, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 414, 96) NL pseudopotentials 0.53 Mb ( 207, 168) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3306) G-vector shells 0.01 Mb ( 1557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.43 Mb ( 414, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.49 Mb ( 168, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.99955, renormalised to 80.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 23.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 7.1 secs total energy = -527.24319937 Ry Harris-Foulkes estimate = -528.58123739 Ry estimated scf accuracy < 1.77959037 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 2.9 total cpu time spent up to now is 12.1 secs total energy = -527.68711511 Ry Harris-Foulkes estimate = -528.46517249 Ry estimated scf accuracy < 1.53763612 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 2.0 total cpu time spent up to now is 16.3 secs total energy = -528.01466858 Ry Harris-Foulkes estimate = -528.01737375 Ry estimated scf accuracy < 0.00932715 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 4.3 total cpu time spent up to now is 22.2 secs total energy = -528.01688274 Ry Harris-Foulkes estimate = -528.01784351 Ry estimated scf accuracy < 0.00172281 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 2.3 total cpu time spent up to now is 26.6 secs total energy = -528.01735313 Ry Harris-Foulkes estimate = -528.01755049 Ry estimated scf accuracy < 0.00046783 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-07, avg # of iterations = 2.0 total cpu time spent up to now is 30.3 secs total energy = -528.01744042 Ry Harris-Foulkes estimate = -528.01744007 Ry estimated scf accuracy < 0.00000577 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-09, avg # of iterations = 2.0 total cpu time spent up to now is 34.5 secs total energy = -528.01744142 Ry Harris-Foulkes estimate = -528.01744137 Ry estimated scf accuracy < 0.00000021 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.5 total cpu time spent up to now is 38.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7527 PWs) bands (ev): -25.1910 -25.1910 -25.0933 -25.0933 -23.6451 -23.6451 -23.6354 -23.6354 -23.6289 -23.6289 -23.6191 -23.6191 -23.0136 -23.0136 -22.9464 -22.9464 -22.3257 -22.3257 -22.2800 -22.2800 -10.5331 -10.5331 -10.4993 -10.4993 -6.8279 -6.8279 -6.7685 -6.7685 -6.6624 -6.6624 -6.5872 -6.5872 -6.5377 -6.5377 -6.4279 -6.4279 -4.5852 -4.5852 -4.5689 -4.5689 -4.5205 -4.5205 -4.5072 -4.5072 -4.2398 -4.2398 -4.2005 -4.2005 -4.1875 -4.1875 -4.1224 -4.1224 -4.0932 -4.0932 -4.0644 -4.0644 -3.4228 -3.4228 -3.4007 -3.4007 -3.3522 -3.3522 -2.9610 -2.9610 -2.9030 -2.9030 -2.8741 -2.8741 -2.8664 -2.8664 -2.8425 -2.8425 -2.4156 -2.4156 -2.3926 -2.3926 -2.2745 -2.2745 -2.2458 -2.2458 3.3614 3.3614 4.3654 4.3654 8.2031 8.2031 8.2552 8.2552 8.3712 8.3712 8.4144 8.4144 8.8713 8.8713 10.1049 10.1049 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 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 0.2249 ( 7485 PWs) bands (ev): -25.1752 -25.1752 -25.1059 -25.1059 -23.6436 -23.6436 -23.6368 -23.6368 -23.6274 -23.6274 -23.6205 -23.6205 -23.0176 -23.0176 -22.9697 -22.9697 -22.3066 -22.3066 -22.2744 -22.2744 -10.5009 -10.5009 -10.4774 -10.4774 -6.8060 -6.8060 -6.7435 -6.7435 -6.7067 -6.7067 -6.6179 -6.6179 -6.6151 -6.6151 -6.5609 -6.5609 -4.6210 -4.6210 -4.6028 -4.6028 -4.5830 -4.5830 -4.5652 -4.5652 -4.1481 -4.1481 -4.1136 -4.1136 -4.0468 -4.0468 -4.0464 -4.0464 -4.0186 -4.0186 -4.0028 -4.0028 -3.4032 -3.4032 -3.3933 -3.3933 -3.3592 -3.3592 -3.0775 -3.0775 -2.9227 -2.9227 -2.8900 -2.8900 -2.8874 -2.8874 -2.8620 -2.8620 -2.3969 -2.3969 -2.3725 -2.3725 -2.2974 -2.2974 -2.2691 -2.2691 3.5988 3.5988 4.3337 4.3337 8.2148 8.2148 8.2510 8.2510 8.3826 8.3826 8.4129 8.4129 8.8368 8.8368 9.2508 9.2508 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 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 0.0000-0.4499 ( 7468 PWs) bands (ev): -25.1389 -25.1389 -25.1389 -25.1389 -23.6402 -23.6402 -23.6402 -23.6402 -23.6240 -23.6240 -23.6240 -23.6240 -23.0069 -23.0069 -23.0069 -23.0069 -22.2786 -22.2786 -22.2786 -22.2786 -10.4613 -10.4613 -10.4613 -10.4613 -6.7716 -6.7716 -6.7716 -6.7716 -6.6851 -6.6851 -6.6851 -6.6851 -6.6808 -6.6808 -6.6808 -6.6808 -4.6396 -4.6396 -4.6396 -4.6396 -4.6198 -4.6198 -4.6198 -4.6198 -4.0388 -4.0388 -4.0388 -4.0388 -4.0093 -4.0093 -4.0093 -4.0093 -3.8870 -3.8870 -3.8870 -3.8870 -3.3764 -3.3764 -3.3764 -3.3764 -3.3063 -3.3063 -3.3063 -3.3063 -2.9234 -2.9234 -2.9234 -2.9234 -2.8941 -2.8941 -2.8941 -2.8941 -2.3493 -2.3493 -2.3493 -2.3493 -2.3226 -2.3226 -2.3226 -2.3226 4.0715 4.0715 4.0715 4.0715 8.2355 8.2355 8.2355 8.2355 8.4027 8.4027 8.4027 8.4027 8.7995 8.7995 8.7995 8.7995 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 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 0.2309-0.0000 ( 7451 PWs) bands (ev): -25.1746 -25.1746 -25.0927 -25.0927 -23.6595 -23.6595 -23.6480 -23.6480 -23.6332 -23.6332 -23.6239 -23.6239 -23.0079 -23.0079 -22.9520 -22.9520 -22.3150 -22.3150 -22.2771 -22.2771 -10.4778 -10.4778 -10.4502 -10.4502 -6.8484 -6.8484 -6.7488 -6.7488 -6.7263 -6.7263 -6.5906 -6.5906 -6.5250 -6.5250 -6.4337 -6.4337 -4.6933 -4.6933 -4.6770 -4.6770 -4.4539 -4.4539 -4.4422 -4.4422 -4.4083 -4.4083 -4.2397 -4.2397 -4.1586 -4.1586 -4.0682 -4.0682 -4.0475 -4.0475 -3.9697 -3.9697 -3.4603 -3.4603 -3.4352 -3.4352 -3.3374 -3.3374 -2.9832 -2.9832 -2.9560 -2.9560 -2.8942 -2.8942 -2.8456 -2.8456 -2.8192 -2.8192 -2.4082 -2.4082 -2.3845 -2.3845 -2.2961 -2.2961 -2.2629 -2.2629 3.6095 3.6095 4.4336 4.4336 8.0509 8.0509 8.1639 8.1639 8.3357 8.3357 8.4118 8.4118 9.2652 9.2652 10.2117 10.2117 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 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 0.2309 0.2249 ( 7459 PWs) bands (ev): -25.1609 -25.1609 -25.1028 -25.1028 -23.6577 -23.6577 -23.6493 -23.6493 -23.6323 -23.6323 -23.6255 -23.6255 -23.0136 -23.0136 -22.9739 -22.9739 -22.2970 -22.2970 -22.2703 -22.2703 -10.4456 -10.4456 -10.4265 -10.4265 -6.8338 -6.8338 -6.7601 -6.7601 -6.7221 -6.7221 -6.6400 -6.6400 -6.5908 -6.5908 -6.5637 -6.5637 -4.6898 -4.6898 -4.6794 -4.6794 -4.5506 -4.5506 -4.5266 -4.5266 -4.3211 -4.3211 -4.1322 -4.1322 -4.1222 -4.1222 -4.0316 -4.0316 -3.9381 -3.9381 -3.8752 -3.8752 -3.4534 -3.4534 -3.4364 -3.4364 -3.3268 -3.3268 -3.0992 -3.0992 -2.9218 -2.9218 -2.8986 -2.8986 -2.8494 -2.8494 -2.8385 -2.8385 -2.4029 -2.4029 -2.3741 -2.3741 -2.3202 -2.3202 -2.2857 -2.2857 3.8192 3.8192 4.4247 4.4247 8.0479 8.0479 8.1181 8.1181 8.3477 8.3477 8.4009 8.4009 9.2423 9.2423 9.5594 9.5594 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 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 0.2309-0.4499 ( 7416 PWs) bands (ev): -25.1300 -25.1300 -25.1300 -25.1300 -23.6533 -23.6533 -23.6533 -23.6533 -23.6292 -23.6292 -23.6292 -23.6292 -23.0071 -23.0071 -23.0071 -23.0071 -22.2717 -22.2717 -22.2717 -22.2717 -10.4072 -10.4072 -10.4072 -10.4072 -6.8106 -6.8106 -6.8106 -6.8106 -6.7039 -6.7039 -6.7039 -6.7039 -6.6526 -6.6526 -6.6526 -6.6526 -4.6548 -4.6548 -4.6548 -4.6548 -4.6358 -4.6358 -4.6358 -4.6358 -4.1721 -4.1721 -4.1721 -4.1721 -4.0280 -4.0280 -4.0280 -4.0280 -3.7961 -3.7961 -3.7961 -3.7961 -3.4414 -3.4414 -3.4414 -3.4414 -3.2605 -3.2605 -3.2605 -3.2605 -2.8973 -2.8973 -2.8973 -2.8973 -2.8683 -2.8683 -2.8683 -2.8683 -2.3711 -2.3711 -2.3711 -2.3711 -2.3350 -2.3350 -2.3350 -2.3350 4.2261 4.2261 4.2261 4.2261 8.0451 8.0451 8.0451 8.0451 8.3745 8.3745 8.3745 8.3745 9.2103 9.2103 9.2103 9.2103 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 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 0.4619-0.0000 ( 7448 PWs) bands (ev): -25.1413 -25.1413 -25.0978 -25.0978 -23.6900 -23.6900 -23.6707 -23.6707 -23.6380 -23.6380 -23.6245 -23.6245 -22.9948 -22.9948 -22.9651 -22.9651 -22.2959 -22.2959 -22.2749 -22.2749 -10.3825 -10.3825 -10.3678 -10.3678 -6.9262 -6.9262 -6.8790 -6.8790 -6.6747 -6.6747 -6.5550 -6.5550 -6.4925 -6.4925 -6.4497 -6.4497 -4.8082 -4.8082 -4.7532 -4.7532 -4.5099 -4.5099 -4.4095 -4.4095 -4.3392 -4.3392 -4.3264 -4.3264 -4.2764 -4.2764 -4.0576 -4.0576 -3.9210 -3.9210 -3.8735 -3.8735 -3.5559 -3.5559 -3.5503 -3.5503 -3.1962 -3.1962 -3.0561 -3.0561 -3.0019 -3.0019 -2.8938 -2.8938 -2.8512 -2.8512 -2.7872 -2.7872 -2.3908 -2.3908 -2.3668 -2.3668 -2.3462 -2.3462 -2.2901 -2.2901 4.0952 4.0952 4.4801 4.4801 7.8413 7.8413 7.9560 7.9560 8.3717 8.3717 8.4717 8.4717 9.9842 9.9842 10.4742 10.4742 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 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 0.4619 0.2249 ( 7463 PWs) bands (ev): -25.1328 -25.1328 -25.1019 -25.1019 -23.6875 -23.6875 -23.6738 -23.6738 -23.6361 -23.6361 -23.6265 -23.6265 -23.0045 -23.0045 -22.9833 -22.9833 -22.2803 -22.2803 -22.2656 -22.2656 -10.3506 -10.3506 -10.3404 -10.3404 -6.9230 -6.9230 -6.8897 -6.8897 -6.6600 -6.6600 -6.6268 -6.6268 -6.5710 -6.5710 -6.5459 -6.5459 -4.7674 -4.7674 -4.7389 -4.7389 -4.5210 -4.5210 -4.5071 -4.5071 -4.4197 -4.4197 -4.3130 -4.3130 -4.1268 -4.1268 -4.0380 -4.0380 -3.8320 -3.8320 -3.7895 -3.7895 -3.5488 -3.5488 -3.5410 -3.5410 -3.2242 -3.2242 -3.0936 -3.0936 -2.9511 -2.9511 -2.8828 -2.8828 -2.8300 -2.8300 -2.8022 -2.8022 -2.4062 -2.4062 -2.3756 -2.3756 -2.3641 -2.3641 -2.3097 -2.3097 4.2447 4.2447 4.5293 4.5293 7.8218 7.8218 7.8911 7.8911 8.3902 8.3902 8.4601 8.4601 9.8981 9.8981 10.0319 10.0319 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 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 0.4619-0.4499 ( 7450 PWs) bands (ev): -25.1151 -25.1151 -25.1151 -25.1151 -23.6810 -23.6810 -23.6810 -23.6810 -23.6314 -23.6314 -23.6314 -23.6314 -23.0074 -23.0074 -23.0074 -23.0074 -22.2610 -22.2610 -22.2610 -22.2610 -10.3148 -10.3148 -10.3148 -10.3148 -6.9147 -6.9147 -6.9147 -6.9147 -6.7093 -6.7093 -6.7093 -6.7093 -6.5969 -6.5969 -6.5969 -6.5969 -4.6688 -4.6688 -4.6688 -4.6688 -4.6507 -4.6507 -4.6507 -4.6507 -4.3433 -4.3433 -4.3433 -4.3433 -4.0396 -4.0396 -4.0396 -4.0396 -3.7154 -3.7154 -3.7154 -3.7154 -3.5359 -3.5359 -3.5359 -3.5359 -3.2017 -3.2017 -3.2017 -3.2017 -2.8608 -2.8608 -2.8608 -2.8608 -2.8320 -2.8320 -2.8320 -2.8320 -2.4148 -2.4148 -2.4148 -2.4148 -2.3467 -2.3467 -2.3467 -2.3467 4.4931 4.4931 4.4931 4.4931 7.8012 7.8012 7.8012 7.8012 8.4285 8.4285 8.4285 8.4285 9.7656 9.7656 9.7656 9.7656 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 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 = 0.2000 0.3464-0.0000 ( 7472 PWs) bands (ev): -25.1490 -25.1490 -25.0956 -25.0956 -23.6856 -23.6856 -23.6634 -23.6634 -23.6380 -23.6380 -23.6250 -23.6250 -22.9981 -22.9981 -22.9619 -22.9619 -22.2997 -22.2997 -22.2750 -22.2750 -10.4012 -10.4012 -10.3837 -10.3837 -6.9160 -6.9160 -6.8643 -6.8643 -6.6484 -6.6484 -6.5780 -6.5780 -6.5055 -6.5055 -6.4453 -6.4453 -4.8365 -4.8365 -4.6612 -4.6612 -4.5077 -4.5077 -4.4671 -4.4671 -4.3234 -4.3234 -4.2834 -4.2834 -4.2725 -4.2725 -4.0587 -4.0587 -3.9505 -3.9505 -3.8856 -3.8856 -3.5487 -3.5487 -3.5336 -3.5336 -3.2220 -3.2220 -3.0209 -3.0209 -2.9929 -2.9929 -2.9075 -2.9075 -2.8391 -2.8391 -2.8044 -2.8044 -2.3994 -2.3994 -2.3749 -2.3749 -2.3234 -2.3234 -2.2877 -2.2877 3.9800 3.9800 4.4955 4.4955 7.8963 7.8963 8.0380 8.0380 8.3341 8.3341 8.3963 8.3963 9.8081 9.8081 10.4047 10.4047 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 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 = 0.2000 0.3464 0.2249 ( 7452 PWs) bands (ev): -25.1391 -25.1391 -25.1012 -25.1012 -23.6832 -23.6832 -23.6657 -23.6657 -23.6379 -23.6379 -23.6259 -23.6259 -23.0068 -23.0068 -22.9810 -22.9810 -22.2837 -22.2837 -22.2663 -22.2663 -10.3692 -10.3692 -10.3571 -10.3571 -6.9127 -6.9127 -6.8641 -6.8641 -6.6714 -6.6714 -6.6208 -6.6208 -6.5757 -6.5757 -6.5513 -6.5513 -4.7970 -4.7970 -4.6653 -4.6653 -4.5546 -4.5546 -4.5005 -4.5005 -4.4068 -4.4068 -4.2575 -4.2575 -4.1359 -4.1359 -4.0345 -4.0345 -3.8601 -3.8601 -3.8065 -3.8065 -3.5365 -3.5365 -3.5228 -3.5228 -3.2319 -3.2319 -3.1064 -3.1064 -2.9372 -2.9372 -2.8859 -2.8859 -2.8259 -2.8259 -2.8171 -2.8171 -2.4052 -2.4052 -2.3812 -2.3812 -2.3458 -2.3458 -2.3096 -2.3096 4.1463 4.1463 4.5270 4.5270 7.8926 7.8926 7.9863 7.9863 8.3267 8.3268 8.3633 8.3633 9.7871 9.7871 9.9740 9.9740 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 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 = 0.2000 0.3464-0.4499 ( 7454 PWs) bands (ev): -25.1180 -25.1180 -25.1180 -25.1180 -23.6797 -23.6797 -23.6691 -23.6691 -23.6378 -23.6378 -23.6269 -23.6269 -23.0073 -23.0073 -23.0073 -23.0073 -22.2630 -22.2630 -22.2630 -22.2630 -10.3330 -10.3330 -10.3327 -10.3327 -6.9126 -6.9126 -6.8688 -6.8688 -6.7307 -6.7307 -6.7177 -6.7177 -6.6115 -6.6115 -6.5796 -6.5796 -4.6867 -4.6867 -4.6760 -4.6760 -4.6411 -4.6411 -4.6291 -4.6291 -4.3046 -4.3046 -4.2894 -4.2894 -4.0528 -4.0528 -4.0390 -4.0390 -3.7460 -3.7460 -3.7346 -3.7346 -3.5196 -3.5196 -3.5086 -3.5086 -3.2132 -3.2132 -3.2117 -3.2117 -2.8808 -2.8808 -2.8547 -2.8547 -2.8502 -2.8501 -2.8247 -2.8247 -2.4042 -2.4042 -2.3954 -2.3954 -2.3547 -2.3547 -2.3464 -2.3464 4.4412 4.4412 4.4415 4.4415 7.8814 7.8814 7.9133 7.9133 8.3227 8.3227 8.3268 8.3268 9.7015 9.7015 9.7365 9.7365 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 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 = 0.2000 0.5774-0.0000 ( 7452 PWs) bands (ev): -25.1251 -25.1251 -25.1051 -25.1051 -23.7024 -23.7024 -23.6734 -23.6734 -23.6404 -23.6404 -23.6250 -23.6250 -22.9869 -22.9869 -22.9731 -22.9731 -22.2872 -22.2872 -22.2772 -22.2772 -10.3496 -10.3496 -10.3426 -10.3426 -6.9996 -6.9996 -6.8986 -6.8986 -6.6247 -6.6247 -6.5455 -6.5455 -6.4836 -6.4836 -6.4602 -6.4602 -4.9032 -4.9032 -4.6476 -4.6476 -4.4848 -4.4848 -4.4686 -4.4686 -4.4031 -4.4031 -4.3027 -4.3027 -4.2850 -4.2850 -4.0384 -4.0384 -3.8926 -3.8926 -3.8759 -3.8759 -3.6077 -3.6077 -3.5927 -3.5927 -3.1290 -3.1290 -3.0431 -3.0431 -3.0273 -3.0273 -2.8971 -2.8971 -2.8578 -2.8578 -2.7958 -2.7958 -2.4026 -2.4026 -2.3603 -2.3603 -2.3383 -2.3383 -2.3070 -2.3070 4.3017 4.3017 4.4575 4.4575 7.8131 7.8131 7.9756 7.9756 8.2880 8.2880 8.3892 8.3892 10.4764 10.4764 10.5753 10.5753 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 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 = 0.2000 0.5774 0.2249 ( 7449 PWs) bands (ev): -25.1199 -25.1199 -25.1057 -25.1057 -23.6993 -23.6993 -23.6768 -23.6768 -23.6404 -23.6404 -23.6259 -23.6259 -22.9989 -22.9989 -22.9890 -22.9890 -22.2733 -22.2733 -22.2662 -22.2662 -10.3183 -10.3183 -10.3134 -10.3134 -6.9899 -6.9899 -6.9085 -6.9085 -6.6571 -6.6571 -6.6196 -6.6196 -6.5515 -6.5515 -6.5260 -6.5260 -4.8532 -4.8532 -4.6447 -4.6447 -4.5323 -4.5323 -4.5024 -4.5024 -4.4220 -4.4220 -4.3683 -4.3683 -4.1418 -4.1418 -4.0374 -4.0374 -3.8179 -3.8179 -3.8008 -3.8008 -3.5860 -3.5860 -3.5667 -3.5667 -3.1715 -3.1715 -3.1016 -3.1016 -2.9589 -2.9589 -2.8655 -2.8655 -2.8255 -2.8255 -2.8043 -2.8043 -2.4102 -2.4102 -2.3825 -2.3825 -2.3564 -2.3564 -2.3283 -2.3283 4.4205 4.4205 4.5359 4.5359 7.8159 7.8159 7.9352 7.9352 8.2617 8.2617 8.3292 8.3292 10.2857 10.2857 10.3590 10.3590 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 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 = 0.2000 0.5774-0.4499 ( 7448 PWs) bands (ev): -25.1104 -25.1104 -25.1104 -25.1104 -23.6948 -23.6948 -23.6815 -23.6815 -23.6403 -23.6403 -23.6268 -23.6268 -23.0074 -23.0074 -23.0074 -23.0074 -22.2577 -22.2577 -22.2577 -22.2577 -10.2847 -10.2847 -10.2844 -10.2844 -6.9783 -6.9783 -6.9235 -6.9235 -6.7412 -6.7412 -6.7250 -6.7250 -6.5759 -6.5759 -6.5352 -6.5352 -4.7153 -4.7153 -4.7067 -4.7067 -4.6114 -4.6114 -4.5987 -4.5987 -4.3800 -4.3800 -4.3578 -4.3578 -4.0712 -4.0712 -4.0523 -4.0523 -3.7407 -3.7407 -3.7210 -3.7210 -3.5536 -3.5536 -3.5337 -3.5337 -3.1878 -3.1878 -3.1857 -3.1857 -2.8718 -2.8718 -2.8434 -2.8434 -2.8270 -2.8270 -2.7996 -2.7996 -2.4215 -2.4215 -2.4077 -2.4077 -2.3689 -2.3689 -2.3560 -2.3560 4.5835 4.5835 4.5847 4.5847 7.8120 7.8120 7.8751 7.8751 8.2363 8.2363 8.2634 8.2634 10.0960 10.0960 10.1543 10.1543 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 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 1.6473 ev ! total energy = -528.01744145 Ry Harris-Foulkes estimate = -528.01744145 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -336.17687789 Ry hartree contribution = 206.46109053 Ry xc contribution = -119.06617378 Ry ewald contribution = -279.23548032 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file AsF5.save init_run : 1.33s CPU 1.37s WALL ( 1 calls) electrons : 36.02s CPU 36.43s WALL ( 1 calls) Called by init_run: wfcinit : 1.14s CPU 1.16s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 31.53s CPU 31.86s WALL ( 8 calls) sum_band : 4.24s CPU 4.28s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.05s WALL ( 9 calls) newd : 0.15s CPU 0.15s WALL ( 9 calls) mix_rho : 0.03s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 255 calls) cegterg : 30.90s CPU 31.18s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.15s WALL ( 120 calls) addusdens : 0.12s CPU 0.13s WALL ( 8 calls) Called by *egterg: h_psi : 20.25s CPU 20.42s WALL ( 465 calls) s_psi : 1.02s CPU 1.02s WALL ( 465 calls) g_psi : 0.04s CPU 0.05s WALL ( 330 calls) cdiaghg : 6.38s CPU 6.52s WALL ( 450 calls) cegterg:over : 1.43s CPU 1.44s WALL ( 330 calls) cegterg:upda : 1.14s CPU 1.09s WALL ( 330 calls) cegterg:last : 0.46s CPU 0.44s WALL ( 120 calls) cdiaghg:chol : 0.35s CPU 0.39s WALL ( 450 calls) cdiaghg:inve : 0.32s CPU 0.29s WALL ( 450 calls) cdiaghg:para : 0.50s CPU 0.51s WALL ( 900 calls) Called by h_psi: h_psi:vloc : 17.87s CPU 18.04s WALL ( 465 calls) h_psi:vnl : 2.27s CPU 2.28s WALL ( 465 calls) add_vuspsi : 0.98s CPU 1.02s WALL ( 465 calls) General routines calbec : 1.70s CPU 1.70s WALL ( 585 calls) fft : 0.10s CPU 0.10s WALL ( 263 calls) ffts : 0.01s CPU 0.02s WALL ( 68 calls) fftw : 19.75s CPU 19.98s WALL ( 152156 calls) interpolate : 0.04s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 6.48s CPU 6.44s WALL ( 152487 calls) PWSCF : 39.81s CPU 41.06s WALL This run was terminated on: 12:59:15 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=