Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 9:57 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 51 28 8 1833 762 122 Max 52 29 9 1838 779 129 Sum 1861 1041 301 66073 27769 4449 bravais-lattice index = 14 lattice parameter (alat) = 8.4304 a.u. unit-cell volume = 660.5237 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 8.430446 celldm(2)= 1.000000 celldm(3)= 1.102394 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.102394 ) 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 0.907117 ) PseudoPot. # 1 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 1.00) Cu 11.00 63.54600 Cu( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1814233), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3628467), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.1814233), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.3628467), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.1814233), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.3628467), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.1814233), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.3628467), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.1814233), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.3628467), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.1814233), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.3628467), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.1814233), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.3628467), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.1814233), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.3628467), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.1814233), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.3628467), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.1814233), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.3628467), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 66073 G-vectors FFT dimensions: ( 50, 50, 54) Smooth grid: 27769 G-vectors FFT dimensions: ( 40, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 214, 36) NL pseudopotentials 0.16 Mb ( 107, 96) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1838) G-vector shells 0.01 Mb ( 892) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 214, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 27.97684, renormalised to 28.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 45.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 6.3 secs total energy = -206.15691742 Ry Harris-Foulkes estimate = -207.04435710 Ry estimated scf accuracy < 1.13091754 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 3.2 total cpu time spent up to now is 8.8 secs total energy = -206.23657487 Ry Harris-Foulkes estimate = -207.16731640 Ry estimated scf accuracy < 1.97496007 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 2.8 total cpu time spent up to now is 11.0 secs total energy = -206.61314014 Ry Harris-Foulkes estimate = -206.73029677 Ry estimated scf accuracy < 0.33714454 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 2.0 total cpu time spent up to now is 13.0 secs total energy = -206.68291659 Ry Harris-Foulkes estimate = -206.69540603 Ry estimated scf accuracy < 0.04032311 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 3.2 total cpu time spent up to now is 15.1 secs total energy = -206.68757548 Ry Harris-Foulkes estimate = -206.68785940 Ry estimated scf accuracy < 0.00083573 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-06, avg # of iterations = 4.6 total cpu time spent up to now is 17.8 secs total energy = -206.68780933 Ry Harris-Foulkes estimate = -206.68784197 Ry estimated scf accuracy < 0.00011455 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 19.7 secs total energy = -206.68782052 Ry Harris-Foulkes estimate = -206.68782155 Ry estimated scf accuracy < 0.00000414 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 3.1 total cpu time spent up to now is 21.9 secs total energy = -206.68782167 Ry Harris-Foulkes estimate = -206.68782168 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 2.2 total cpu time spent up to now is 24.0 secs total energy = -206.68782168 Ry Harris-Foulkes estimate = -206.68782169 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-11, avg # of iterations = 2.0 total cpu time spent up to now is 25.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3481 PWs) bands (ev): -23.1297 -23.1297 -10.2866 -10.2866 -7.8327 -7.8327 -7.0079 -7.0079 -6.8911 -6.8911 -2.0274 -2.0274 -1.6303 -1.6303 0.9370 0.9370 0.9683 0.9683 1.0031 1.0031 1.1031 1.1031 1.3515 1.3515 1.4759 1.4759 1.6814 1.6814 7.1567 7.1567 7.8072 7.8072 8.7700 8.7700 8.7927 8.7927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1814 ( 3476 PWs) bands (ev): -23.1290 -23.1290 -10.2560 -10.2560 -7.8439 -7.8439 -7.0265 -7.0265 -6.8890 -6.8890 -2.9405 -2.9405 -0.5314 -0.5314 0.4024 0.4024 0.4620 0.4620 1.3545 1.3545 1.4338 1.4338 1.6816 1.6816 1.7611 1.7611 1.8382 1.8382 7.2846 7.2846 7.5934 7.5934 7.6304 7.6304 7.9222 7.9222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3628 ( 3472 PWs) bands (ev): -23.1278 -23.1278 -10.2047 -10.2047 -7.8633 -7.8633 -7.0556 -7.0556 -6.8855 -6.8855 -3.5594 -3.5594 0.0986 0.0986 0.1586 0.1586 0.4505 0.4505 1.4119 1.4119 1.4480 1.4480 1.6864 1.6864 2.4212 2.4212 2.4991 2.4991 6.4905 6.4905 6.5297 6.5297 7.4655 7.4655 8.4980 8.4981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 3454 PWs) bands (ev): -23.1275 -23.1275 -10.3137 -10.3137 -7.8186 -7.8186 -6.9959 -6.9959 -6.8749 -6.8749 -2.0046 -2.0046 -1.6361 -1.6361 0.6726 0.6726 0.8737 0.8737 1.0146 1.0146 1.1014 1.1014 1.4683 1.4683 1.5420 1.5420 1.6887 1.6887 6.8123 6.8123 8.0911 8.0911 8.6910 8.6910 8.8832 8.8832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1814 ( 3482 PWs) bands (ev): -23.1268 -23.1268 -10.2834 -10.2834 -7.8292 -7.8292 -7.0130 -7.0130 -6.8726 -6.8726 -2.9375 -2.9375 -0.5212 -0.5212 0.2947 0.2947 0.3943 0.3943 1.3954 1.3954 1.4431 1.4431 1.6761 1.6761 1.7434 1.7434 1.8141 1.8141 6.6432 6.6432 7.7290 7.7290 7.9054 7.9054 8.3509 8.3509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3628 ( 3461 PWs) bands (ev): -23.1256 -23.1256 -10.2326 -10.2326 -7.8476 -7.8476 -7.0396 -7.0396 -6.8689 -6.8689 -3.5631 -3.5631 -0.0130 -0.0130 0.0908 0.0908 0.5094 0.5094 1.4368 1.4368 1.4807 1.4807 1.6868 1.6868 2.3580 2.3580 2.4470 2.4470 5.9532 5.9532 6.6316 6.6316 7.8011 7.8011 8.5331 8.5331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3468 PWs) bands (ev): -23.1230 -23.1230 -10.3672 -10.3672 -7.7907 -7.7907 -6.9714 -6.9714 -6.8417 -6.8417 -1.9547 -1.9547 -1.6482 -1.6482 0.2901 0.2901 0.7195 0.7195 1.0108 1.0108 1.0983 1.0983 1.4811 1.4811 1.6581 1.6581 1.8295 1.8295 6.1245 6.1245 8.5555 8.5555 8.8463 8.8463 9.1315 9.1315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1814 ( 3490 PWs) bands (ev): -23.1223 -23.1223 -10.3374 -10.3374 -7.8002 -7.8002 -6.9857 -6.9857 -6.8391 -6.8391 -2.9314 -2.9314 -0.4901 -0.4901 0.0382 0.0382 0.2938 0.2938 1.4086 1.4086 1.4720 1.4720 1.6641 1.6641 1.7236 1.7236 1.8517 1.8517 5.8779 5.8779 8.0169 8.0169 8.2917 8.2917 9.0165 9.0165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3628 ( 3470 PWs) bands (ev): -23.1212 -23.1212 -10.2876 -10.2876 -7.8164 -7.8164 -7.0075 -7.0075 -6.8349 -6.8349 -3.5710 -3.5710 -0.2260 -0.2260 -0.0045 -0.0045 0.5740 0.5740 1.4323 1.4323 1.5867 1.5867 1.7223 1.7223 2.2321 2.2321 2.3714 2.3714 5.2180 5.2180 6.9159 6.9159 8.2005 8.2005 9.3358 9.3358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3474 PWs) bands (ev): -23.1208 -23.1208 -10.3935 -10.3935 -7.7770 -7.7770 -6.9591 -6.9591 -6.8246 -6.8246 -1.9268 -1.9268 -1.6544 -1.6544 0.1229 0.1229 0.6450 0.6450 1.0075 1.0075 1.0974 1.0974 1.4843 1.4843 1.6636 1.6636 1.9546 1.9546 5.7903 5.7903 8.5094 8.5094 9.2915 9.2915 9.4030 9.4030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1814 ( 3478 PWs) bands (ev): -23.1201 -23.1201 -10.3640 -10.3640 -7.7859 -7.7859 -6.9718 -6.9718 -6.8218 -6.8218 -2.9284 -2.9284 -0.4610 -0.4610 -0.1024 -0.1024 0.2442 0.2442 1.4051 1.4051 1.4716 1.4716 1.6615 1.6615 1.7075 1.7075 1.9210 1.9210 5.5531 5.5531 8.2013 8.2013 8.5972 8.5972 8.9414 8.9414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3628 ( 3482 PWs) bands (ev): -23.1190 -23.1190 -10.3147 -10.3147 -7.8009 -7.8009 -6.9913 -6.9913 -6.8173 -6.8173 -3.5752 -3.5752 -0.3245 -0.3245 -0.0511 -0.0511 0.5963 0.5963 1.4289 1.4289 1.6114 1.6114 1.7868 1.7868 2.1705 2.1705 2.3399 2.3399 4.9100 4.9100 7.0905 7.0905 8.4022 8.4022 9.4899 9.4899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 3489 PWs) bands (ev): -23.1253 -23.1253 -10.3249 -10.3249 -7.8180 -7.8180 -7.0056 -7.0056 -6.8646 -6.8646 -1.9841 -1.9841 -1.6351 -1.6351 0.5147 0.5147 0.8626 0.8626 1.0118 1.0118 1.0982 1.0982 1.4927 1.4927 1.6322 1.6322 1.6920 1.6920 6.6983 6.6983 8.1124 8.1124 8.4543 8.4543 8.9968 8.9968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1814 ( 3474 PWs) bands (ev): -23.1246 -23.1246 -10.2949 -10.2949 -7.8277 -7.8277 -7.0207 -7.0207 -6.8633 -6.8633 -2.9306 -2.9306 -0.5072 -0.5072 0.1913 0.1913 0.3913 0.3913 1.4110 1.4110 1.4660 1.4660 1.6759 1.6759 1.7456 1.7456 1.8126 1.8126 6.5955 6.5955 7.0293 7.0293 8.4708 8.4708 8.6631 8.6631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3628 ( 3473 PWs) bands (ev): -23.1235 -23.1235 -10.2445 -10.2445 -7.8445 -7.8445 -7.0446 -7.0446 -6.8607 -6.8607 -3.5608 -3.5608 -0.1064 -0.1064 0.0957 0.0957 0.5348 0.5348 1.4541 1.4541 1.5236 1.5236 1.6854 1.6854 2.3092 2.3092 2.4379 2.4379 5.9497 5.9497 6.0739 6.0739 8.2850 8.2850 9.1501 9.1503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3479 PWs) bands (ev): -23.1210 -23.1210 -10.3484 -10.3484 -7.8125 -7.8125 -7.0010 -7.0010 -6.8715 -6.8715 -1.9417 -1.9417 -1.6332 -1.6332 0.3281 0.3281 0.7435 0.7435 1.0045 1.0045 1.0906 1.0906 1.4950 1.4950 1.6790 1.6790 1.8754 1.8754 6.2517 6.2517 8.2674 8.2674 8.3979 8.3979 8.8252 8.8252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1814 ( 3479 PWs) bands (ev): -23.1203 -23.1203 -10.3188 -10.3188 -7.8208 -7.8208 -7.0141 -7.0141 -6.8700 -6.8700 -2.9170 -2.9170 -0.4730 -0.4730 0.0561 0.0561 0.3175 0.3175 1.4153 1.4153 1.4949 1.4949 1.6673 1.6673 1.7344 1.7344 1.8885 1.8885 5.9659 5.9659 7.0881 7.0881 8.5412 8.5412 9.3139 9.3139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3628 ( 3481 PWs) bands (ev): -23.1192 -23.1192 -10.2692 -10.2692 -7.8349 -7.8349 -7.0348 -7.0348 -6.8670 -6.8670 -3.5565 -3.5565 -0.2063 -0.2063 0.0264 0.0264 0.5800 0.5800 1.4515 1.4515 1.6297 1.6297 1.7234 1.7234 2.2432 2.2432 2.3848 2.3848 5.2118 5.2118 6.1499 6.1499 8.8697 8.8697 9.4610 9.4610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3470 PWs) bands (ev): -23.1189 -23.1189 -10.3606 -10.3606 -7.8076 -7.8076 -6.9847 -6.9847 -6.8910 -6.8910 -1.9198 -1.9198 -1.6324 -1.6324 0.2680 0.2680 0.6601 0.6601 1.0001 1.0001 1.0871 1.0871 1.4946 1.4946 1.6791 1.6791 1.9989 1.9989 5.9738 5.9738 8.2578 8.2578 8.6168 8.6168 8.7387 8.7387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1814 ( 3482 PWs) bands (ev): -23.1182 -23.1182 -10.3312 -10.3312 -7.8153 -7.8153 -6.9981 -6.9981 -6.8880 -6.8880 -2.9103 -2.9103 -0.4515 -0.4515 0.0078 0.0078 0.2605 0.2605 1.4145 1.4145 1.4956 1.4956 1.6610 1.6610 1.7191 1.7191 1.9657 1.9657 5.6456 5.6456 7.2595 7.2595 8.3285 8.3285 9.6031 9.6031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3628 ( 3496 PWs) bands (ev): -23.1171 -23.1171 -10.2820 -10.2820 -7.8282 -7.8282 -7.0186 -7.0186 -6.8831 -6.8831 -3.5545 -3.5545 -0.2305 -0.2305 -0.0299 -0.0299 0.5997 0.5997 1.4482 1.4482 1.6433 1.6433 1.8029 1.8029 2.2112 2.2112 2.3521 2.3521 4.8868 4.8868 6.2172 6.2172 9.2224 9.2224 9.2870 9.2870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3461 PWs) bands (ev): -23.1170 -23.1170 -10.3104 -10.3104 -7.8559 -7.8559 -7.0371 -7.0371 -6.9532 -6.9532 -1.9173 -1.9173 -1.6028 -1.6028 0.4471 0.4471 0.7491 0.7491 0.9907 0.9907 1.0739 1.0739 1.4956 1.4956 1.7005 1.7005 2.0273 2.0273 6.4941 6.4941 7.7923 7.7923 7.9262 7.9262 8.2565 8.2565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1814 ( 3476 PWs) bands (ev): -23.1163 -23.1163 -10.2810 -10.2810 -7.8621 -7.8621 -7.0481 -7.0481 -6.9534 -6.9534 -2.8882 -2.8882 -0.4438 -0.4438 0.1328 0.1328 0.3274 0.3274 1.4246 1.4246 1.5339 1.5339 1.6705 1.6705 1.7342 1.7342 2.0088 2.0088 6.1191 6.1191 6.2700 6.2700 8.1677 8.1677 9.5202 9.5202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3628 ( 3500 PWs) bands (ev): -23.1152 -23.1152 -10.2318 -10.2318 -7.8727 -7.8727 -7.0669 -7.0669 -6.9519 -6.9519 -3.5272 -3.5272 -0.1313 -0.1313 0.0452 0.0452 0.5964 0.5964 1.4646 1.4646 1.6996 1.6996 1.7961 1.7961 2.2777 2.2777 2.3890 2.3890 5.1319 5.1319 5.2986 5.2986 9.1078 9.1078 9.8318 9.8318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3476 PWs) bands (ev): -23.1149 -23.1149 -10.2912 -10.2912 -7.8769 -7.8769 -7.0282 -7.0282 -7.0210 -7.0210 -1.9058 -1.9058 -1.5873 -1.5873 0.5615 0.5615 0.6965 0.6965 0.9828 0.9828 1.0652 1.0652 1.4903 1.4903 1.7038 1.7038 2.1246 2.1246 6.5204 6.5204 7.8580 7.8580 7.8754 7.8754 7.9483 7.9483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1814 ( 3478 PWs) bands (ev): -23.1143 -23.1143 -10.2619 -10.2619 -7.8821 -7.8821 -7.0420 -7.0420 -7.0183 -7.0183 -2.8738 -2.8738 -0.4313 -0.4313 0.2130 0.2130 0.2922 0.2922 1.4278 1.4278 1.5537 1.5537 1.6694 1.6694 1.7255 1.7255 2.0882 2.0882 5.8501 5.8501 6.3263 6.3263 7.9458 7.9458 9.6169 9.6169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3628 ( 3494 PWs) bands (ev): -23.1132 -23.1132 -10.2130 -10.2130 -7.8912 -7.8912 -7.0642 -7.0642 -7.0128 -7.0128 -3.5124 -3.5124 -0.0541 -0.0541 0.0112 0.0112 0.6068 0.6068 1.4652 1.4652 1.7027 1.7027 1.8942 1.8942 2.3016 2.3016 2.3745 2.3745 4.8317 4.8317 5.2122 5.2122 9.0497 9.0497 10.1104 10.1104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3440 PWs) bands (ev): -23.1130 -23.1130 -10.2543 -10.2543 -7.9154 -7.9154 -7.0866 -7.0866 -7.0448 -7.0448 -1.8989 -1.8989 -1.5639 -1.5639 0.6952 0.6952 0.7342 0.7342 0.9730 0.9730 1.0543 1.0543 1.4803 1.4803 1.7109 1.7109 2.2041 2.2041 7.3671 7.3671 7.4999 7.4999 7.5255 7.5255 7.6976 7.6976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1814 ( 3496 PWs) bands (ev): -23.1123 -23.1123 -10.2251 -10.2251 -7.9196 -7.9196 -7.0829 -7.0829 -7.0597 -7.0597 -2.8553 -2.8553 -0.4207 -0.4207 0.3033 0.3033 0.3108 0.3108 1.4315 1.4315 1.5894 1.5894 1.6785 1.6785 1.7237 1.7237 2.1648 2.1648 5.9500 5.9500 5.9807 5.9807 7.8142 7.8142 9.5047 9.5056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3628 ( 3492 PWs) bands (ev): -23.1113 -23.1113 -10.1763 -10.1763 -7.9270 -7.9270 -7.0829 -7.0829 -7.0768 -7.0768 -3.4911 -3.4911 0.0233 0.0233 0.0363 0.0363 0.6106 0.6106 1.4674 1.4674 1.7182 1.7182 1.9871 1.9871 2.3456 2.3456 2.3873 2.3873 4.7859 4.7859 4.8160 4.8160 8.9954 8.9954 10.5723 10.5723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2702 ev ! total energy = -206.68782168 Ry Harris-Foulkes estimate = -206.68782168 Ry estimated scf accuracy < 4.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -106.30966629 Ry hartree contribution = 72.34494905 Ry xc contribution = -73.05682755 Ry ewald contribution = -99.66627689 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file RbCuC2.save init_run : 1.05s CPU 1.65s WALL ( 1 calls) electrons : 19.48s CPU 22.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.96s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 15.47s CPU 17.61s WALL ( 10 calls) sum_band : 3.26s CPU 3.29s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.04s WALL ( 11 calls) newd : 0.65s CPU 0.68s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 630 calls) cegterg : 14.70s CPU 14.94s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.65s WALL ( 300 calls) addusdens : 0.53s CPU 0.54s WALL ( 10 calls) Called by *egterg: h_psi : 10.28s CPU 10.40s WALL ( 1172 calls) s_psi : 0.53s CPU 0.52s WALL ( 1172 calls) g_psi : 0.02s CPU 0.02s WALL ( 842 calls) cdiaghg : 3.54s CPU 3.66s WALL ( 1142 calls) cegterg:over : 0.35s CPU 0.33s WALL ( 842 calls) cegterg:upda : 0.24s CPU 0.27s WALL ( 842 calls) cegterg:last : 0.15s CPU 0.12s WALL ( 300 calls) cdiaghg:chol : 0.18s CPU 0.21s WALL ( 1142 calls) cdiaghg:inve : 0.06s CPU 0.08s WALL ( 1142 calls) cdiaghg:para : 0.26s CPU 0.24s WALL ( 2284 calls) Called by h_psi: h_psi:vloc : 9.26s CPU 9.39s WALL ( 1172 calls) h_psi:vnl : 0.98s CPU 0.99s WALL ( 1172 calls) add_vuspsi : 0.52s CPU 0.50s WALL ( 1172 calls) General routines calbec : 0.59s CPU 0.63s WALL ( 1472 calls) fft : 0.11s CPU 0.13s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 10.40s CPU 10.47s WALL ( 135828 calls) interpolate : 0.04s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 4.00s CPU 4.04s WALL ( 136237 calls) PWSCF : 23.46s CPU 29.76s WALL This run was terminated on: 16:10:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=