Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:45:23 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 48 14 4 4280 696 118 Max 49 15 5 4297 711 129 Sum 1757 517 161 154463 25365 4353 bravais-lattice index = 14 lattice parameter (alat) = 5.8770 a.u. unit-cell volume = 565.8957 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 639.0000 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)= 5.877048 celldm(2)= 1.000000 celldm(3)= 2.787781 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.787781 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.358708 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Hf 12.00 178.49000 Hf( 1.00) Cd 12.00 112.41100 Cd( 1.00) 16 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1195694), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.1195694), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1195694), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.1195694), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1195694), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.1195694), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.1195694), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.1195694), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.1195694), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.1195694), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.1195694), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.1195694), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.1195694), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.1195694), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.1195694), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 Dense grid: 154463 G-vectors FFT dimensions: ( 48, 48, 135) Smooth grid: 25365 G-vectors FFT dimensions: ( 25, 25, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 202, 58) NL pseudopotentials 0.21 Mb ( 101, 136) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 4297) G-vector shells 0.02 Mb ( 2173) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.72 Mb ( 202, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 47.98865, renormalised to 48.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 30.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 4.5 total cpu time spent up to now is 13.2 secs total energy = -451.02342599 Ry Harris-Foulkes estimate = -451.07433724 Ry estimated scf accuracy < 0.08556381 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 3.0 total cpu time spent up to now is 16.8 secs total energy = -451.03281330 Ry Harris-Foulkes estimate = -451.05040846 Ry estimated scf accuracy < 0.02873704 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-05, avg # of iterations = 4.3 total cpu time spent up to now is 21.1 secs total energy = -451.03255340 Ry Harris-Foulkes estimate = -451.05578477 Ry estimated scf accuracy < 0.08189333 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-05, avg # of iterations = 4.1 total cpu time spent up to now is 24.9 secs total energy = -451.04415591 Ry Harris-Foulkes estimate = -451.04624556 Ry estimated scf accuracy < 0.00600945 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 3.8 total cpu time spent up to now is 28.4 secs total energy = -451.04516214 Ry Harris-Foulkes estimate = -451.04516034 Ry estimated scf accuracy < 0.00005977 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 5.1 total cpu time spent up to now is 33.9 secs total energy = -451.04523263 Ry Harris-Foulkes estimate = -451.04525013 Ry estimated scf accuracy < 0.00003977 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-08, avg # of iterations = 2.7 total cpu time spent up to now is 37.1 secs total energy = -451.04523803 Ry Harris-Foulkes estimate = -451.04523924 Ry estimated scf accuracy < 0.00000243 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 4.0 total cpu time spent up to now is 41.6 secs total energy = -451.04523939 Ry Harris-Foulkes estimate = -451.04524008 Ry estimated scf accuracy < 0.00000182 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-09, avg # of iterations = 2.5 total cpu time spent up to now is 44.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3205 PWs) bands (ev): -48.0577 -48.0577 -48.0397 -48.0397 -22.2891 -22.2891 -22.2165 -22.2165 -14.6824 -14.6824 -14.4582 -14.4582 -14.3514 -14.3514 -14.2737 -14.2737 3.8389 3.8389 3.9747 3.9747 4.3217 4.3217 4.3353 4.3353 4.8287 4.8287 4.9074 4.9074 5.1985 5.1985 5.3137 5.3137 5.3435 5.3435 5.3894 5.3894 5.7411 5.7411 7.9390 7.9390 8.5831 8.5831 12.3318 12.3318 12.5833 12.5833 13.5394 13.5394 14.5218 14.5218 15.5809 15.5809 16.2939 16.2939 16.4281 16.4281 17.9919 17.9920 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 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 0.1196 ( 3208 PWs) bands (ev): -48.0576 -48.0576 -48.0397 -48.0397 -22.2894 -22.2894 -22.2164 -22.2164 -14.6825 -14.6825 -14.4582 -14.4582 -14.3515 -14.3515 -14.2737 -14.2737 3.8390 3.8390 3.9764 3.9764 4.3217 4.3217 4.3355 4.3355 4.8799 4.8799 4.9078 4.9078 5.1980 5.1980 5.3431 5.3431 5.3891 5.3891 5.4039 5.4039 5.7407 5.7407 7.0616 7.0616 9.7692 9.7692 11.9079 11.9079 12.5860 12.5860 13.5368 13.5368 14.5863 14.5863 15.2159 15.2159 16.3546 16.3546 16.5345 16.5345 17.7152 17.7152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 3197 PWs) bands (ev): -48.0532 -48.0532 -48.0366 -48.0366 -22.2985 -22.2985 -22.2310 -22.2310 -14.6864 -14.6864 -14.4866 -14.4866 -14.3815 -14.3815 -14.3126 -14.3126 3.8930 3.8930 4.0594 4.0594 4.3193 4.3193 4.3374 4.3374 4.8561 4.8561 5.0066 5.0066 5.1141 5.1141 5.2982 5.2982 5.4057 5.4057 5.4546 5.4546 5.7038 5.7038 8.2419 8.2419 8.9506 8.9506 12.4925 12.4925 12.8082 12.8082 13.7113 13.7113 14.1973 14.1973 15.6283 15.6283 16.0243 16.0243 16.4925 16.4925 17.8587 17.8587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1196 ( 3190 PWs) bands (ev): -48.0532 -48.0532 -48.0366 -48.0366 -22.2984 -22.2984 -22.2309 -22.2309 -14.6863 -14.6863 -14.4867 -14.4867 -14.3814 -14.3814 -14.3126 -14.3126 3.8931 3.8931 4.0609 4.0609 4.3191 4.3191 4.3342 4.3342 4.8586 4.8586 5.0112 5.0112 5.1156 5.1156 5.3015 5.3015 5.4189 5.4189 5.5343 5.5343 5.7317 5.7317 7.4309 7.4309 10.1001 10.1001 11.9760 11.9760 12.7987 12.7987 13.7363 13.7363 14.3769 14.3769 15.1556 15.1556 16.2988 16.2988 16.5690 16.5690 17.6291 17.6291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 3173 PWs) bands (ev): -48.0421 -48.0421 -48.0294 -48.0294 -22.3195 -22.3195 -22.2683 -22.2683 -14.7227 -14.7227 -14.5941 -14.5941 -14.4287 -14.4287 -14.3565 -14.3565 3.9561 3.9561 4.2206 4.2206 4.2917 4.2917 4.3341 4.3341 4.7957 4.7957 4.9227 4.9227 5.1920 5.1920 5.2628 5.2628 5.4873 5.4873 5.6129 5.6129 6.2214 6.2214 9.0264 9.0264 9.8793 9.8793 12.7994 12.7994 13.2423 13.2423 13.3678 13.3678 14.2356 14.2356 14.5027 14.5027 16.4816 16.4816 16.7261 16.7261 17.1420 17.1420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1196 ( 3189 PWs) bands (ev): -48.0421 -48.0421 -48.0295 -48.0295 -22.3198 -22.3198 -22.2683 -22.2683 -14.7228 -14.7228 -14.5941 -14.5941 -14.4288 -14.4288 -14.3566 -14.3566 3.9553 3.9553 4.2212 4.2212 4.2892 4.2892 4.3317 4.3317 4.7953 4.7953 4.9193 4.9193 5.1905 5.1905 5.2662 5.2662 5.4888 5.4888 5.6132 5.6132 6.3227 6.3227 8.4136 8.4136 10.8319 10.8319 12.0664 12.0664 13.2435 13.2435 13.8096 13.8096 14.1851 14.1851 14.5364 14.5364 16.4496 16.4496 16.7081 16.7081 17.0738 17.0738 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.0000 ( 3181 PWs) bands (ev): -48.0301 -48.0301 -48.0232 -48.0232 -22.3379 -22.3379 -22.3103 -22.3103 -14.7909 -14.7909 -14.7312 -14.7312 -14.4271 -14.4271 -14.3753 -14.3753 3.9755 3.9755 4.1322 4.1322 4.2911 4.2911 4.3446 4.3446 4.8228 4.8228 4.9683 4.9683 5.1015 5.1015 5.3143 5.3143 5.5361 5.5361 5.5892 5.5892 7.6952 7.6952 10.0429 10.0429 10.9012 10.9012 11.9478 11.9478 12.7359 12.7359 13.3270 13.3270 13.5528 13.5528 14.2963 14.2963 16.4523 16.4523 16.5015 16.5015 17.0108 17.0108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.1196 ( 3183 PWs) bands (ev): -48.0301 -48.0301 -48.0232 -48.0232 -22.3379 -22.3379 -22.3104 -22.3104 -14.7908 -14.7908 -14.7313 -14.7313 -14.4271 -14.4271 -14.3754 -14.3754 3.9753 3.9753 4.1351 4.1351 4.2889 4.2889 4.3448 4.3448 4.8224 4.8224 4.9670 4.9670 5.0999 5.0999 5.3162 5.3162 5.5375 5.5375 5.5891 5.5891 7.7349 7.7349 9.7760 9.7760 11.1064 11.1064 12.1335 12.1335 12.6794 12.6794 13.2675 13.2675 13.5476 13.5476 14.2888 14.2888 16.4557 16.4557 16.4823 16.4823 16.9296 16.9296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3164 PWs) bands (ev): -48.0228 -48.0228 -48.0228 -48.0228 -22.3367 -22.3367 -22.3367 -22.3367 -14.8073 -14.8073 -14.8073 -14.8073 -14.3990 -14.3990 -14.3990 -14.3990 4.0178 4.0178 4.0178 4.0178 4.3123 4.3123 4.3123 4.3123 4.8879 4.8879 4.8879 4.8879 5.2607 5.2607 5.2607 5.2607 5.5600 5.5600 5.5600 5.5600 9.6800 9.6800 9.6800 9.6800 10.9501 10.9501 10.9501 10.9501 12.9074 12.9074 12.9074 12.9074 13.9214 13.9214 13.9214 13.9214 16.2558 16.2558 16.2558 16.2558 16.9923 16.9923 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 0.1077 0.1077 0.1077 0.1077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1196 ( 3192 PWs) bands (ev): -48.0229 -48.0229 -48.0229 -48.0229 -22.3369 -22.3369 -22.3369 -22.3369 -14.8075 -14.8075 -14.8075 -14.8075 -14.3991 -14.3991 -14.3991 -14.3991 4.0201 4.0201 4.0201 4.0201 4.3116 4.3116 4.3116 4.3116 4.8872 4.8872 4.8872 4.8872 5.2592 5.2592 5.2592 5.2592 5.5596 5.5596 5.5596 5.5596 9.5707 9.5707 9.5707 9.5707 11.3340 11.3340 11.3340 11.3340 12.4994 12.4994 12.4994 12.4994 13.9164 13.9164 13.9164 13.9164 16.2563 16.2563 16.2563 16.2563 17.3465 17.3465 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 0.1491 0.1491 0.1491 0.1491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 3179 PWs) bands (ev): -48.0488 -48.0488 -48.0335 -48.0335 -22.3074 -22.3074 -22.2452 -22.2452 -14.6845 -14.6845 -14.5059 -14.5059 -14.4149 -14.4149 -14.3616 -14.3616 3.9711 3.9711 4.1111 4.1111 4.3207 4.3207 4.3497 4.3497 4.8989 4.8989 4.9293 4.9293 5.0964 5.0964 5.2579 5.2579 5.4078 5.4078 5.5771 5.5771 5.7923 5.7923 8.5428 8.5428 9.2943 9.2943 12.7156 12.7156 13.0008 13.0008 13.9545 13.9545 13.9870 13.9870 15.4542 15.4542 16.0326 16.0326 16.4908 16.4908 17.6254 17.6254 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 0.0105 0.0105 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1196 ( 3191 PWs) bands (ev): -48.0488 -48.0488 -48.0335 -48.0335 -22.3075 -22.3075 -22.2453 -22.2453 -14.6845 -14.6845 -14.5061 -14.5061 -14.4149 -14.4149 -14.3617 -14.3617 3.9710 3.9710 4.1129 4.1129 4.3196 4.3196 4.3479 4.3479 4.8960 4.8960 4.9289 4.9289 5.1039 5.1039 5.2637 5.2637 5.4042 5.4042 5.5828 5.5828 5.8959 5.8959 7.7889 7.7889 10.4188 10.4188 12.0885 12.0885 13.0104 13.0104 13.9301 13.9301 14.3465 14.3465 15.2406 15.2406 15.7364 15.7364 16.9116 16.9116 17.2870 17.2870 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 0.0601 0.0601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.0000 ( 3184 PWs) bands (ev): -48.0379 -48.0379 -48.0262 -48.0262 -22.3288 -22.3288 -22.2815 -22.2815 -14.7104 -14.7104 -14.5970 -14.5970 -14.4774 -14.4774 -14.4143 -14.4143 4.0402 4.0402 4.2339 4.2339 4.3058 4.3058 4.3420 4.3420 4.7827 4.7827 4.8988 4.8988 5.1499 5.1499 5.2558 5.2558 5.4584 5.4584 5.5421 5.5421 6.5542 6.5542 9.3221 9.3221 10.1693 10.1693 13.1184 13.1184 13.3646 13.3646 13.4919 13.4919 14.3854 14.3854 14.4840 14.4840 16.3083 16.3083 16.5198 16.5198 16.8145 16.8145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.1196 ( 3184 PWs) bands (ev): -48.0379 -48.0379 -48.0262 -48.0262 -22.3288 -22.3288 -22.2815 -22.2815 -14.7103 -14.7103 -14.5971 -14.5971 -14.4774 -14.4774 -14.4143 -14.4143 4.0397 4.0397 4.2349 4.2349 4.3062 4.3062 4.3414 4.3414 4.7844 4.7844 4.8973 4.8973 5.1502 5.1502 5.2543 5.2543 5.4549 5.4549 5.5442 5.5442 6.6388 6.6388 8.7405 8.7405 11.1002 11.1002 12.2909 12.2909 13.4296 13.4296 14.0214 14.0214 14.2633 14.2633 14.7367 14.7367 15.7912 15.7912 16.5520 16.5520 16.8588 16.8588 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 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 = 0.1250 0.3750-0.0000 ( 3187 PWs) bands (ev): -48.0261 -48.0261 -48.0198 -48.0198 -22.3474 -22.3474 -22.3220 -22.3220 -14.7808 -14.7808 -14.7279 -14.7279 -14.4809 -14.4809 -14.4289 -14.4289 4.0315 4.0315 4.1737 4.1737 4.2767 4.2767 4.3243 4.3243 4.7680 4.7680 4.9850 4.9850 5.1195 5.1195 5.3342 5.3342 5.4821 5.4821 5.5460 5.5460 7.9868 7.9868 10.3395 10.3395 11.1501 11.1501 12.1911 12.1911 12.8753 12.8753 13.3701 13.3701 13.6844 13.6844 14.4724 14.4724 15.9793 15.9793 16.0838 16.0838 16.9889 16.9889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1196 ( 3184 PWs) bands (ev): -48.0261 -48.0261 -48.0198 -48.0198 -22.3474 -22.3474 -22.3220 -22.3220 -14.7807 -14.7807 -14.7279 -14.7279 -14.4809 -14.4809 -14.4290 -14.4290 4.0307 4.0307 4.1765 4.1765 4.2758 4.2758 4.3241 4.3241 4.7683 4.7683 4.9830 4.9830 5.1193 5.1193 5.3337 5.3337 5.4856 5.4856 5.5464 5.5464 8.0203 8.0203 10.0687 10.0687 11.3202 11.3202 12.4670 12.4670 12.7807 12.7807 13.3051 13.3051 13.6959 13.6959 14.5242 14.5242 15.8543 15.8543 16.1601 16.1601 16.7764 16.7764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.0000 ( 3178 PWs) bands (ev): -48.0192 -48.0192 -48.0191 -48.0191 -22.3474 -22.3474 -22.3469 -22.3469 -14.8068 -14.8068 -14.7955 -14.7955 -14.4586 -14.4586 -14.4446 -14.4446 4.0418 4.0418 4.0797 4.0797 4.2741 4.2741 4.3032 4.3032 4.7914 4.7914 4.9398 4.9398 5.2883 5.2883 5.3262 5.3262 5.4400 5.4400 5.5668 5.5668 9.9268 9.9268 9.9494 9.9494 11.2553 11.2553 11.2729 11.2729 12.8632 12.8632 12.8897 12.8897 14.0790 14.0790 14.1211 14.1211 15.7599 15.7599 15.8354 15.8354 17.0974 17.0976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1196 ( 3172 PWs) bands (ev): -48.0192 -48.0192 -48.0191 -48.0191 -22.3474 -22.3474 -22.3468 -22.3468 -14.8068 -14.8068 -14.7955 -14.7955 -14.4586 -14.4586 -14.4445 -14.4445 4.0428 4.0428 4.0810 4.0810 4.2738 4.2738 4.3023 4.3023 4.7917 4.7917 4.9374 4.9374 5.2891 5.2891 5.3268 5.3268 5.4433 5.4433 5.5672 5.5672 9.8427 9.8427 9.8645 9.8645 11.5298 11.5298 11.5415 11.5415 12.6134 12.6134 12.6560 12.6560 13.9859 13.9859 14.0446 14.0446 15.9377 15.9377 16.0501 16.0501 17.0568 17.0568 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 3191 PWs) bands (ev): -48.0275 -48.0275 -48.0185 -48.0185 -22.3506 -22.3506 -22.3146 -22.3146 -14.6953 -14.6953 -14.6386 -14.6386 -14.5723 -14.5723 -14.5176 -14.5176 4.1022 4.1022 4.1997 4.1997 4.2803 4.2803 4.3707 4.3707 4.8079 4.8079 4.9473 4.9473 5.0844 5.0844 5.2370 5.2370 5.4195 5.4195 5.5575 5.5575 7.3984 7.3984 10.0763 10.0763 10.8729 10.8729 13.3493 13.3493 13.5200 13.5200 13.8085 13.8085 14.2004 14.2004 14.8391 14.8391 15.8820 15.8820 16.0104 16.0104 16.6619 16.6619 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1196 ( 3173 PWs) bands (ev): -48.0275 -48.0275 -48.0185 -48.0185 -22.3503 -22.3503 -22.3146 -22.3146 -14.6951 -14.6951 -14.6385 -14.6385 -14.5723 -14.5723 -14.5176 -14.5176 4.1026 4.1026 4.2022 4.2022 4.2813 4.2813 4.3727 4.3727 4.8088 4.8088 4.9486 4.9486 5.0851 5.0851 5.2335 5.2335 5.4148 5.4148 5.5565 5.5565 7.4574 7.4574 9.5839 9.5839 11.6198 11.6198 12.6716 12.6716 13.8372 13.8372 14.2367 14.2367 14.2954 14.2954 14.7920 14.7920 15.5537 15.5537 15.9565 15.9565 16.2682 16.2682 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 0.9833 0.9833 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 0.3750-0.0000 ( 3166 PWs) bands (ev): -48.0164 -48.0164 -48.0115 -48.0115 -22.3703 -22.3703 -22.3509 -22.3509 -14.7671 -14.7671 -14.7289 -14.7289 -14.5984 -14.5984 -14.5410 -14.5410 4.0494 4.0494 4.1049 4.1049 4.2068 4.2068 4.3099 4.3099 4.8383 4.8383 5.0884 5.0884 5.1441 5.1441 5.2974 5.2974 5.4242 5.4242 5.6019 5.6019 8.7528 8.7528 11.0091 11.0091 11.6295 11.6295 12.7185 12.7185 12.9778 12.9778 13.1026 13.1026 14.3050 14.3050 15.0262 15.0262 15.6112 15.6112 15.9120 15.9120 17.0120 17.0120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.1196 ( 3175 PWs) bands (ev): -48.0164 -48.0164 -48.0115 -48.0115 -22.3703 -22.3703 -22.3510 -22.3510 -14.7672 -14.7672 -14.7290 -14.7290 -14.5984 -14.5984 -14.5411 -14.5411 4.0489 4.0489 4.1056 4.1056 4.2064 4.2064 4.3116 4.3116 4.8395 4.8395 5.0878 5.0878 5.1451 5.1451 5.2959 5.2959 5.4242 5.4242 5.6017 5.6017 8.7913 8.7913 10.6830 10.6830 11.8623 11.8623 12.5815 12.5815 13.0939 13.0939 13.2798 13.2798 14.6038 14.6038 14.8919 14.8919 15.4429 15.4429 15.8752 15.8752 16.7277 16.7278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 3166 PWs) bands (ev): -48.0102 -48.0102 -48.0102 -48.0102 -22.3729 -22.3729 -22.3721 -22.3721 -14.8074 -14.8074 -14.7840 -14.7840 -14.5779 -14.5779 -14.5507 -14.5507 4.0374 4.0374 4.0385 4.0385 4.1652 4.1652 4.2626 4.2626 4.8349 4.8349 5.1032 5.1032 5.2775 5.2775 5.3126 5.3126 5.4571 5.4571 5.6044 5.6044 10.5060 10.5060 10.5244 10.5244 12.1544 12.1544 12.1862 12.1862 12.4267 12.4267 12.4486 12.4486 14.7941 14.7941 14.8933 14.8933 15.3369 15.3369 15.5083 15.5083 17.3171 17.3171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1196 ( 3166 PWs) bands (ev): -48.0102 -48.0102 -48.0102 -48.0102 -22.3729 -22.3729 -22.3721 -22.3721 -14.8074 -14.8074 -14.7840 -14.7840 -14.5779 -14.5779 -14.5507 -14.5507 4.0361 4.0361 4.0381 4.0381 4.1652 4.1652 4.2639 4.2639 4.8361 4.8361 5.1019 5.1019 5.2804 5.2804 5.3133 5.3133 5.4582 5.4582 5.6043 5.6043 10.5344 10.5344 10.5611 10.5611 11.8240 11.8240 11.8349 11.8349 12.7442 12.7442 12.7784 12.7784 14.6290 14.6290 14.7190 14.7190 15.7717 15.7717 15.9409 15.9409 16.9912 16.9913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 3159 PWs) bands (ev): -48.0063 -48.0063 -48.0036 -48.0036 -22.3926 -22.3926 -22.3821 -22.3821 -14.8031 -14.8031 -14.7744 -14.7744 -14.6549 -14.6549 -14.6085 -14.6085 3.9795 3.9795 4.0034 4.0034 4.0857 4.0857 4.1720 4.1720 5.0158 5.0158 5.1434 5.1434 5.2266 5.2266 5.3852 5.3852 5.4760 5.4760 5.6915 5.6915 9.8846 9.8846 11.4732 11.4732 11.8367 11.8367 12.5548 12.5548 13.1023 13.1023 13.3495 13.3495 14.6122 14.6122 14.8512 14.8512 16.3012 16.3013 16.6308 16.6308 16.8517 16.8517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1196 ( 3160 PWs) bands (ev): -48.0062 -48.0062 -48.0036 -48.0036 -22.3926 -22.3926 -22.3821 -22.3821 -14.8032 -14.8032 -14.7744 -14.7744 -14.6548 -14.6548 -14.6085 -14.6085 3.9799 3.9799 4.0039 4.0039 4.0859 4.0859 4.1750 4.1750 5.0165 5.0165 5.1430 5.1430 5.2241 5.2241 5.3849 5.3849 5.4745 5.4745 5.6901 5.6901 9.9732 9.9732 11.1763 11.1763 11.9698 11.9698 12.5466 12.5466 12.8415 12.8415 13.6302 13.6302 14.4354 14.4354 15.6396 15.6396 15.9243 15.9243 16.3321 16.3321 16.9282 16.9282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 3138 PWs) bands (ev): -48.0012 -48.0012 -48.0012 -48.0012 -22.3988 -22.3988 -22.3982 -22.3982 -14.8349 -14.8349 -14.8157 -14.8157 -14.6467 -14.6467 -14.6249 -14.6249 3.9467 3.9467 3.9617 3.9617 4.0336 4.0336 4.0877 4.0877 5.0377 5.0377 5.1632 5.1632 5.3436 5.3436 5.3436 5.3436 5.6158 5.6158 5.7090 5.7090 11.0913 11.0913 11.0952 11.0952 11.9921 11.9921 11.9934 11.9934 13.5316 13.5316 13.5407 13.5407 14.4689 14.4689 14.5166 14.5166 16.4295 16.4295 16.6259 16.6259 16.9759 16.9762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1196 ( 3148 PWs) bands (ev): -48.0012 -48.0012 -48.0012 -48.0012 -22.3989 -22.3989 -22.3983 -22.3983 -14.8349 -14.8349 -14.8157 -14.8157 -14.6468 -14.6468 -14.6250 -14.6250 3.9465 3.9465 3.9622 3.9622 4.0355 4.0355 4.0908 4.0908 5.0367 5.0367 5.1614 5.1614 5.3418 5.3418 5.3425 5.3425 5.6149 5.6149 5.7073 5.7073 11.1951 11.1951 11.2080 11.2080 11.9441 11.9441 11.9462 11.9462 12.9901 12.9901 13.0102 13.0102 15.3311 15.3311 15.4073 15.4073 16.1031 16.1031 16.2163 16.2163 17.3062 17.3064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3124 PWs) bands (ev): -47.9975 -47.9975 -47.9975 -47.9975 -22.4095 -22.4095 -22.4095 -22.4095 -14.8536 -14.8536 -14.8536 -14.8536 -14.6477 -14.6477 -14.6477 -14.6477 3.9250 3.9250 3.9250 3.9250 3.9782 3.9782 3.9782 3.9782 5.1281 5.1281 5.1281 5.1281 5.3831 5.3831 5.3831 5.3831 5.7491 5.7491 5.7491 5.7491 11.2757 11.2757 11.2757 11.2757 11.9521 11.9521 11.9521 11.9521 14.4871 14.4871 14.4871 14.4871 14.6248 14.6248 14.6248 14.6248 16.0100 16.0100 16.0100 16.0100 16.1976 16.1976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1196 ( 3112 PWs) bands (ev): -47.9974 -47.9974 -47.9974 -47.9974 -22.4094 -22.4094 -22.4094 -22.4094 -14.8536 -14.8536 -14.8536 -14.8536 -14.6476 -14.6476 -14.6476 -14.6476 3.9263 3.9263 3.9263 3.9263 3.9813 3.9813 3.9813 3.9813 5.1248 5.1248 5.1248 5.1248 5.3809 5.3809 5.3809 5.3809 5.7475 5.7475 5.7475 5.7475 11.2680 11.2680 11.2680 11.2680 12.2532 12.2532 12.2532 12.2532 13.2370 13.2370 13.2370 13.2370 15.3755 15.3755 15.3755 15.3755 16.0633 16.0633 16.0633 16.0633 17.3998 17.3998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.8927 ev ! total energy = -451.04523966 Ry Harris-Foulkes estimate = -451.04523967 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -78.93795769 Ry hartree contribution = 71.83892288 Ry xc contribution = -128.88975011 Ry ewald contribution = -315.05637388 Ry smearing contrib. (-TS) = -0.00008085 Ry convergence has been achieved in 9 iterations Writing output data file HfCd.save init_run : 1.44s CPU 1.65s WALL ( 1 calls) electrons : 36.42s CPU 39.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.98s CPU 1.05s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 29.96s CPU 31.56s WALL ( 10 calls) sum_band : 5.18s CPU 5.95s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.23s CPU 1.99s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 630 calls) cegterg : 28.85s CPU 29.32s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.26s WALL ( 300 calls) addusdens : 0.78s CPU 1.48s WALL ( 10 calls) Called by *egterg: h_psi : 16.10s CPU 16.51s WALL ( 1423 calls) s_psi : 1.21s CPU 1.19s WALL ( 1423 calls) g_psi : 0.03s CPU 0.03s WALL ( 1093 calls) cdiaghg : 9.63s CPU 9.73s WALL ( 1363 calls) cegterg:over : 1.02s CPU 0.92s WALL ( 1093 calls) cegterg:upda : 0.74s CPU 0.76s WALL ( 1093 calls) cegterg:last : 0.24s CPU 0.26s WALL ( 302 calls) cdiaghg:chol : 0.51s CPU 0.56s WALL ( 1363 calls) cdiaghg:inve : 0.38s CPU 0.36s WALL ( 1363 calls) cdiaghg:para : 0.57s CPU 0.60s WALL ( 2726 calls) Called by h_psi: h_psi:vloc : 13.38s CPU 13.74s WALL ( 1423 calls) h_psi:vnl : 2.69s CPU 2.72s WALL ( 1423 calls) add_vuspsi : 1.38s CPU 1.40s WALL ( 1423 calls) General routines calbec : 1.71s CPU 1.68s WALL ( 1723 calls) fft : 0.18s CPU 0.17s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 14.16s CPU 14.62s WALL ( 235460 calls) interpolate : 0.05s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 5.86s CPU 5.91s WALL ( 235844 calls) PWSCF : 40.99s CPU 49.06s WALL This run was terminated on: 16:46:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=