Program PWSCF v.5.1.1 starts on 27Aug2015 at 8:24:34 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 11 3 1338 166 29 Max 44 12 4 1344 181 33 Sum 2107 547 163 64431 8363 1459 bravais-lattice index = 14 lattice parameter (alat) = 6.9351 a.u. unit-cell volume = 235.8515 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.935076 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cd read from file: /home/autes/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 PseudoPot. # 2 for C read from file: /home/autes/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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) C 4.00 12.01070 C( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 64431 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 8363 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 54, 24) NL pseudopotentials 0.02 Mb ( 27, 48) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1343) G-vector shells 0.00 Mb ( 406) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 54, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 15.99609, renormalised to 16.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 57.2 secs per-process dynamical memory: 31.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 67.4 secs total energy = -112.47213497 Ry Harris-Foulkes estimate = -112.50201491 Ry estimated scf accuracy < 0.08418514 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 1.7 total cpu time spent up to now is 70.5 secs total energy = -112.47807505 Ry Harris-Foulkes estimate = -112.48114903 Ry estimated scf accuracy < 0.01047010 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.54E-05, avg # of iterations = 3.4 total cpu time spent up to now is 73.9 secs total energy = -112.47951072 Ry Harris-Foulkes estimate = -112.47958443 Ry estimated scf accuracy < 0.00151557 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-06, avg # of iterations = 3.2 total cpu time spent up to now is 77.3 secs total energy = -112.47972018 Ry Harris-Foulkes estimate = -112.47969760 Ry estimated scf accuracy < 0.00032098 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-06, avg # of iterations = 2.1 total cpu time spent up to now is 80.1 secs total energy = -112.47975077 Ry Harris-Foulkes estimate = -112.47974770 Ry estimated scf accuracy < 0.00001213 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.58E-08, avg # of iterations = 3.0 total cpu time spent up to now is 83.8 secs total energy = -112.47975756 Ry Harris-Foulkes estimate = -112.47975630 Ry estimated scf accuracy < 0.00000162 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 1.2 total cpu time spent up to now is 86.2 secs total energy = -112.47975767 Ry Harris-Foulkes estimate = -112.47975760 Ry estimated scf accuracy < 0.00000208 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.0 total cpu time spent up to now is 89.3 secs total energy = -112.47975824 Ry Harris-Foulkes estimate = -112.47975794 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-10, avg # of iterations = 2.4 total cpu time spent up to now is 92.4 secs total energy = -112.47975838 Ry Harris-Foulkes estimate = -112.47975824 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 2.9 total cpu time spent up to now is 95.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1037 PWs) bands (ev): -3.8579 -3.8579 -1.2971 -1.2971 -1.2971 -1.2971 -0.8141 -0.8141 -0.2835 -0.2835 -0.2835 -0.2835 9.0044 9.0044 9.0044 9.0044 9.0382 9.0382 10.0541 10.0541 16.8950 16.8951 17.5199 17.5199 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 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 0.1531 ( 1025 PWs) bands (ev): -3.7422 -3.7422 -1.2967 -1.2553 -1.2296 -1.2296 -0.7670 -0.7670 -0.2956 -0.2954 -0.2954 -0.2415 7.9041 7.9041 8.8374 8.8664 8.8690 8.8690 10.8699 10.8699 16.4950 16.4950 17.3733 17.3740 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 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 0.3062 ( 1041 PWs) bands (ev): -3.4938 -3.4938 -1.2668 -1.2071 -0.9866 -0.9866 -0.6318 -0.6318 -0.2665 -0.2665 -0.2553 -0.1769 6.0802 6.0802 8.4813 8.5047 8.5047 8.5216 11.8336 11.8336 15.6261 15.6261 17.5614 17.5620 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 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 0.4593 ( 1044 PWs) bands (ev): -3.3112 -3.3112 -1.2354 -1.1942 -0.7145 -0.7145 -0.5282 -0.5282 -0.1660 -0.1108 0.1991 0.1991 4.1797 4.1797 8.1536 8.1595 8.1595 8.1820 12.4015 12.4015 15.3579 15.3579 17.4602 17.4616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1056 PWs) bands (ev): -3.2584 -3.2584 -1.2102 -1.2102 -0.6479 -0.6479 -0.4996 -0.4996 -0.0989 -0.0989 0.8284 0.8284 3.0803 3.0803 8.0200 8.0200 8.0327 8.0327 12.5342 12.5342 15.4055 15.4055 17.3572 17.3576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1025 PWs) bands (ev): -3.7422 -3.7422 -1.2967 -1.2553 -1.2296 -1.2296 -0.7670 -0.7670 -0.2956 -0.2954 -0.2954 -0.2415 7.9041 7.9041 8.8374 8.8664 8.8690 8.8690 10.8699 10.8699 16.4950 16.4950 17.3734 17.3742 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 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 0.1443 0.1021 ( 1014 PWs) bands (ev): -3.7042 -3.7042 -1.2632 -1.2632 -1.2140 -1.2140 -0.7506 -0.7506 -0.3172 -0.3172 -0.2454 -0.2454 7.9906 7.9906 8.5633 8.5633 8.6215 8.6215 11.1215 11.1215 16.2837 16.2837 17.4687 17.4690 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 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 0.1443 0.2552 ( 1031 PWs) bands (ev): -3.5068 -3.4977 -1.2422 -1.1715 -1.1233 -0.9852 -0.6616 -0.6263 -0.3482 -0.2771 -0.2245 -0.1646 6.6535 6.6825 8.1484 8.1682 8.2514 8.3181 11.9327 11.9618 15.6249 15.6388 17.3280 17.3935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1047 PWs) bands (ev): -3.3200 -3.2968 -1.2138 -1.1479 -0.8929 -0.6721 -0.5422 -0.4952 -0.2579 -0.1866 0.0583 0.1481 4.8671 4.8734 7.7683 7.8309 7.8509 7.8732 12.7100 12.7443 15.2418 15.2640 16.9294 16.9371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1045 PWs) bands (ev): -3.2432 -3.2119 -1.1896 -1.1630 -0.7370 -0.6044 -0.5374 -0.4370 -0.1437 -0.1257 0.7644 0.9111 3.3978 3.4064 7.3902 7.4563 7.7711 7.7814 13.0935 13.1252 15.0301 15.0787 16.9968 17.0365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1040 PWs) bands (ev): -3.2594 -3.2279 -1.1892 -1.1692 -0.7703 -0.6144 -0.5236 -0.4660 -0.1625 -0.1334 0.5177 0.6934 3.7796 3.7897 7.2528 7.3005 8.0056 8.0289 13.0927 13.1246 15.0805 15.1386 16.8536 16.8930 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 0.2812 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1045 PWs) bands (ev): -3.3773 -3.3544 -1.2187 -1.1700 -0.9736 -0.7423 -0.5710 -0.5287 -0.2642 -0.2308 -0.1632 0.0345 5.4605 5.4698 7.4638 7.5065 8.4180 8.4482 12.5771 12.6085 15.5077 15.5317 16.6775 16.6938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1029 PWs) bands (ev): -3.5872 -3.5786 -1.2592 -1.2116 -1.1743 -1.0587 -0.7136 -0.6615 -0.3254 -0.2954 -0.2737 -0.1814 7.0310 7.0663 8.0882 8.1353 8.7773 8.8031 11.6287 11.6564 16.0316 16.0804 17.0515 17.1724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1041 PWs) bands (ev): -3.4938 -3.4938 -1.2668 -1.2071 -0.9866 -0.9866 -0.6318 -0.6318 -0.2665 -0.2665 -0.2553 -0.1769 6.0802 6.0802 8.4812 8.5047 8.5047 8.5216 11.8336 11.8336 15.6261 15.6261 17.5612 17.5619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1031 PWs) bands (ev): -3.5068 -3.4977 -1.2422 -1.1715 -1.1233 -0.9852 -0.6616 -0.6263 -0.3482 -0.2771 -0.2245 -0.1646 6.6535 6.6825 8.1484 8.1682 8.2514 8.3181 11.9327 11.9618 15.6249 15.6388 17.3280 17.3936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1022 PWs) bands (ev): -3.3835 -3.3835 -1.1624 -1.1624 -0.9584 -0.9584 -0.5783 -0.5783 -0.3035 -0.3035 -0.1293 -0.1293 6.5696 6.5696 7.6056 7.6056 7.6958 7.6958 12.2124 12.2124 15.0080 15.0080 17.9807 17.9807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1043 PWs) bands (ev): -3.2548 -3.2307 -1.1584 -1.0551 -0.9362 -0.6354 -0.5151 -0.4397 -0.3282 -0.1633 0.1292 0.1992 5.4057 5.4401 7.0093 7.1253 7.2639 7.2723 12.6580 12.6898 14.8705 14.8722 16.9828 16.9880 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 0.9998 0.1478 0.0855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1051 PWs) bands (ev): -3.1898 -3.1442 -1.1480 -1.0263 -0.8768 -0.5337 -0.5090 -0.3580 -0.2559 -0.1204 0.8015 0.9676 4.1096 4.1155 6.3281 6.4381 7.1919 7.2067 13.2818 13.2919 14.9188 14.9219 16.8014 16.8456 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 0.9718 0.9209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1056 PWs) bands (ev): -3.1891 -3.1351 -1.1339 -1.0723 -0.8404 -0.5199 -0.5084 -0.4205 -0.2057 -0.1356 1.0235 1.2254 3.8150 3.8443 5.9081 5.9910 7.4872 7.5129 13.9423 13.9605 14.6087 14.6175 16.6649 16.7288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1049 PWs) bands (ev): -3.2517 -3.2056 -1.1336 -1.1328 -0.9126 -0.5943 -0.4909 -0.4799 -0.2193 -0.1937 0.3205 0.5792 4.7883 4.7906 6.1775 6.2522 7.9905 8.0231 13.7238 13.7543 14.9483 15.0457 16.0614 16.1493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1045 PWs) bands (ev): -3.3773 -3.3544 -1.2187 -1.1700 -0.9736 -0.7423 -0.5710 -0.5287 -0.2642 -0.2308 -0.1632 0.0345 5.4605 5.4698 7.4638 7.5065 8.4180 8.4482 12.5771 12.6085 15.5077 15.5317 16.6776 16.6938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1044 PWs) bands (ev): -3.3112 -3.3112 -1.2354 -1.1942 -0.7145 -0.7145 -0.5282 -0.5282 -0.1660 -0.1108 0.1991 0.1991 4.1797 4.1797 8.1536 8.1595 8.1595 8.1820 12.4015 12.4015 15.3579 15.3579 17.4601 17.4611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1047 PWs) bands (ev): -3.3200 -3.2968 -1.2138 -1.1479 -0.8929 -0.6721 -0.5422 -0.4952 -0.2579 -0.1867 0.0583 0.1481 4.8671 4.8734 7.7683 7.8309 7.8509 7.8732 12.7100 12.7443 15.2418 15.2640 16.9294 16.9371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1043 PWs) bands (ev): -3.2548 -3.2307 -1.1584 -1.0551 -0.9362 -0.6354 -0.5151 -0.4397 -0.3282 -0.1633 0.1292 0.1992 5.4057 5.4401 7.0093 7.1253 7.2639 7.2723 12.6580 12.6898 14.8705 14.8722 16.9828 16.9880 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 0.9998 0.1478 0.0855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1034 PWs) bands (ev): -3.1707 -3.1707 -1.1112 -1.1112 -0.6374 -0.6374 -0.4594 -0.4594 -0.1487 -0.1487 0.4124 0.4124 5.0338 5.0338 6.7296 6.7296 6.8286 6.8286 12.2221 12.2221 14.5631 14.5631 17.3770 17.3770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1047 PWs) bands (ev): -3.1434 -3.1115 -1.1312 -1.0436 -0.7441 -0.4777 -0.4537 -0.3417 -0.2047 -0.0776 0.9161 1.0258 4.3295 4.3356 6.0708 6.1760 6.6481 6.6603 12.4621 12.4856 14.7267 14.7366 17.3220 17.3402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1043 PWs) bands (ev): -3.1477 -3.0942 -1.1269 -0.9488 -0.8964 -0.4811 -0.4504 -0.3370 -0.2541 -0.0955 1.2833 1.4448 4.0409 4.0620 5.3489 5.4666 6.9319 6.9528 13.1727 13.1797 15.0265 15.0375 17.1629 17.2079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1056 PWs) bands (ev): -3.1891 -3.1351 -1.1339 -1.0723 -0.8404 -0.5199 -0.5084 -0.4205 -0.2057 -0.1356 1.0235 1.2254 3.8150 3.8443 5.9081 5.9910 7.4872 7.5129 13.9423 13.9605 14.6087 14.6175 16.6648 16.7288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1040 PWs) bands (ev): -3.2594 -3.2279 -1.1892 -1.1692 -0.7703 -0.6144 -0.5236 -0.4660 -0.1625 -0.1334 0.5177 0.6934 3.7796 3.7897 7.2528 7.3005 8.0056 8.0289 13.0927 13.1246 15.0805 15.1386 16.8536 16.8930 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 0.2812 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1056 PWs) bands (ev): -3.2584 -3.2584 -1.2102 -1.2102 -0.6479 -0.6479 -0.4996 -0.4996 -0.0989 -0.0989 0.8284 0.8284 3.0804 3.0804 8.0200 8.0200 8.0327 8.0327 12.5342 12.5342 15.4055 15.4055 17.3569 17.3571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1045 PWs) bands (ev): -3.2432 -3.2119 -1.1896 -1.1630 -0.7370 -0.6044 -0.5374 -0.4370 -0.1437 -0.1257 0.7644 0.9111 3.3978 3.4064 7.3902 7.4563 7.7711 7.7814 13.0935 13.1252 15.0301 15.0787 16.9968 17.0365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1051 PWs) bands (ev): -3.1898 -3.1442 -1.1480 -1.0263 -0.8768 -0.5337 -0.5090 -0.3580 -0.2559 -0.1204 0.8015 0.9676 4.1096 4.1155 6.3281 6.4381 7.1919 7.2067 13.2818 13.2919 14.9188 14.9219 16.8014 16.8456 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 0.9718 0.9209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1047 PWs) bands (ev): -3.1434 -3.1115 -1.1312 -1.0436 -0.7441 -0.4777 -0.4537 -0.3417 -0.2047 -0.0776 0.9161 1.0258 4.3295 4.3356 6.0708 6.1760 6.6481 6.6603 12.4621 12.4856 14.7267 14.7366 17.3220 17.3402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1034 PWs) bands (ev): -3.1172 -3.1172 -1.1142 -1.1142 -0.5215 -0.5215 -0.4073 -0.4073 -0.0847 -0.0847 1.0295 1.0295 4.1089 4.1089 6.3792 6.3792 6.4776 6.4776 12.0106 12.0106 14.4698 14.4698 17.5255 17.5255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1031 PWs) bands (ev): -3.5068 -3.4977 -1.2422 -1.1715 -1.1233 -0.9852 -0.6616 -0.6263 -0.3482 -0.2771 -0.2245 -0.1646 6.6535 6.6825 8.1484 8.1682 8.2514 8.3181 11.9327 11.9618 15.6249 15.6388 17.3280 17.3935 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1029 PWs) bands (ev): -3.5872 -3.5786 -1.2592 -1.2116 -1.1743 -1.0587 -0.7136 -0.6615 -0.3254 -0.2954 -0.2737 -0.1814 7.0310 7.0663 8.0882 8.1353 8.7773 8.8031 11.6287 11.6564 16.0316 16.0804 17.0515 17.1724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1046 PWs) bands (ev): -3.3468 -3.3212 -1.1886 -1.1070 -1.0325 -0.7333 -0.5580 -0.4936 -0.3678 -0.2016 -0.1071 0.0490 5.8066 5.8411 7.0996 7.1685 8.0057 8.0834 12.7123 12.7544 15.3394 15.3518 16.5090 16.5200 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 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1049 PWs) bands (ev): -3.2321 -3.1882 -1.1507 -1.0958 -0.8868 -0.5848 -0.5116 -0.4228 -0.2354 -0.1618 0.4588 0.6626 4.4599 4.4695 6.5298 6.6102 7.5628 7.6510 13.5472 13.5849 14.9690 15.0233 16.2552 16.3311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1058 PWs) bands (ev): -3.1977 -3.1475 -1.1297 -1.1129 -0.8101 -0.5493 -0.5188 -0.4020 -0.1721 -0.1515 1.0280 1.2148 3.5674 3.5894 6.4220 6.5177 7.3178 7.4143 13.9748 14.0120 14.5442 14.5912 16.6352 16.7086 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 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1047 PWs) bands (ev): -3.3200 -3.2968 -1.2138 -1.1479 -0.8929 -0.6721 -0.5422 -0.4952 -0.2579 -0.1866 0.0583 0.1481 4.8671 4.8734 7.7683 7.8309 7.8509 7.8732 12.7100 12.7443 15.2418 15.2640 16.9294 16.9371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1045 PWs) bands (ev): -3.3773 -3.3544 -1.2187 -1.1700 -0.9736 -0.7423 -0.5710 -0.5287 -0.2642 -0.2308 -0.1632 0.0345 5.4605 5.4698 7.4638 7.5065 8.4180 8.4482 12.5771 12.6085 15.5077 15.5317 16.6775 16.6938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1046 PWs) bands (ev): -3.3468 -3.3212 -1.1886 -1.1070 -1.0325 -0.7333 -0.5580 -0.4936 -0.3678 -0.2016 -0.1071 0.0490 5.8066 5.8411 7.0996 7.1685 8.0057 8.0834 12.7123 12.7544 15.3394 15.3518 16.5090 16.5200 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 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1043 PWs) bands (ev): -3.2548 -3.2307 -1.1584 -1.0551 -0.9362 -0.6354 -0.5151 -0.4397 -0.3282 -0.1633 0.1292 0.1992 5.4057 5.4401 7.0093 7.1253 7.2639 7.2723 12.6580 12.6898 14.8705 14.8722 16.9828 16.9880 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 0.9998 0.1478 0.0855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1051 PWs) bands (ev): -3.1818 -3.1411 -1.1253 -1.0202 -0.8870 -0.5570 -0.4524 -0.3372 -0.2953 -0.1178 0.6053 0.7577 4.7198 4.7426 6.2613 6.3624 6.7948 6.9125 13.0039 13.0411 14.9492 14.9508 16.6956 16.7442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1050 PWs) bands (ev): -3.1541 -3.0966 -1.0998 -0.9906 -0.9071 -0.5229 -0.4347 -0.3401 -0.2368 -0.1238 1.2196 1.3850 4.0744 4.0921 5.6529 5.7737 6.6059 6.7086 13.6346 13.6571 15.1083 15.1153 16.7406 16.8256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1054 PWs) bands (ev): -3.1704 -3.1109 -1.0860 -1.0533 -0.8921 -0.5184 -0.4575 -0.4108 -0.1831 -0.1727 1.0884 1.2801 4.1618 4.1884 5.5500 5.6474 6.9971 7.0908 14.1774 14.2161 14.8035 14.8291 16.3229 16.4221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1049 PWs) bands (ev): -3.2321 -3.1882 -1.1507 -1.0958 -0.8868 -0.5848 -0.5116 -0.4228 -0.2354 -0.1618 0.4588 0.6626 4.4599 4.4695 6.5298 6.6102 7.5628 7.6510 13.5472 13.5849 14.9690 15.0233 16.2552 16.3311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1045 PWs) bands (ev): -3.2432 -3.2119 -1.1896 -1.1630 -0.7370 -0.6044 -0.5374 -0.4370 -0.1437 -0.1257 0.7644 0.9111 3.3978 3.4064 7.3902 7.4563 7.7711 7.7814 13.0935 13.1252 15.0301 15.0787 16.9968 17.0365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1040 PWs) bands (ev): -3.2594 -3.2279 -1.1892 -1.1692 -0.7703 -0.6144 -0.5236 -0.4660 -0.1625 -0.1334 0.5177 0.6934 3.7796 3.7897 7.2528 7.3005 8.0055 8.0289 13.0927 13.1246 15.0805 15.1386 16.8536 16.8930 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 0.2812 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1049 PWs) bands (ev): -3.2321 -3.1882 -1.1507 -1.0958 -0.8868 -0.5848 -0.5116 -0.4228 -0.2354 -0.1618 0.4588 0.6626 4.4599 4.4695 6.5298 6.6102 7.5628 7.6510 13.5472 13.5849 14.9690 15.0233 16.2552 16.3311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1051 PWs) bands (ev): -3.1818 -3.1411 -1.1253 -1.0202 -0.8870 -0.5570 -0.4524 -0.3372 -0.2953 -0.1178 0.6053 0.7577 4.7198 4.7426 6.2613 6.3624 6.7948 6.9125 13.0039 13.0411 14.9492 14.9508 16.6956 16.7442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1047 PWs) bands (ev): -3.1434 -3.1115 -1.1312 -1.0436 -0.7441 -0.4777 -0.4537 -0.3417 -0.2047 -0.0776 0.9161 1.0258 4.3295 4.3356 6.0708 6.1760 6.6481 6.6603 12.4621 12.4856 14.7267 14.7366 17.3220 17.3402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1046 PWs) bands (ev): -3.1353 -3.0904 -1.1148 -1.0173 -0.7997 -0.5093 -0.3819 -0.3119 -0.2350 -0.0767 1.2084 1.3368 4.1248 4.1272 5.9618 6.0818 6.2020 6.2698 12.8261 12.8603 14.9301 14.9372 17.3765 17.4002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1050 PWs) bands (ev): -3.1541 -3.0966 -1.0998 -0.9906 -0.9071 -0.5229 -0.4347 -0.3401 -0.2368 -0.1238 1.2196 1.3850 4.0744 4.0921 5.6529 5.7737 6.6059 6.7086 13.6346 13.6571 15.1083 15.1153 16.7406 16.8256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1058 PWs) bands (ev): -3.1977 -3.1475 -1.1297 -1.1129 -0.8101 -0.5493 -0.5188 -0.4020 -0.1721 -0.1515 1.0280 1.2148 3.5674 3.5894 6.4220 6.5177 7.3178 7.4143 13.9748 14.0120 14.5442 14.5912 16.6352 16.7086 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 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1051 PWs) bands (ev): -3.1898 -3.1442 -1.1480 -1.0263 -0.8768 -0.5337 -0.5090 -0.3580 -0.2559 -0.1204 0.8015 0.9676 4.1096 4.1155 6.3281 6.4381 7.1919 7.2067 13.2818 13.2919 14.9188 14.9219 16.8014 16.8456 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 0.9718 0.9209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1049 PWs) bands (ev): -3.2321 -3.1882 -1.1507 -1.0958 -0.8868 -0.5848 -0.5116 -0.4228 -0.2354 -0.1618 0.4588 0.6626 4.4599 4.4695 6.5298 6.6102 7.5628 7.6510 13.5472 13.5849 14.9690 15.0233 16.2552 16.3311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1049 PWs) bands (ev): -3.2517 -3.2056 -1.1336 -1.1328 -0.9126 -0.5943 -0.4909 -0.4799 -0.2193 -0.1937 0.3205 0.5792 4.7883 4.7906 6.1775 6.2522 7.9905 8.0231 13.7238 13.7543 14.9483 15.0457 16.0614 16.1493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1050 PWs) bands (ev): -3.1541 -3.0966 -1.0998 -0.9906 -0.9071 -0.5229 -0.4347 -0.3401 -0.2368 -0.1238 1.2196 1.3850 4.0744 4.0921 5.6529 5.7737 6.6059 6.7086 13.6346 13.6571 15.1083 15.1153 16.7406 16.8255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1048 PWs) bands (ev): -3.1406 -3.0760 -1.0261 -1.0107 -0.9490 -0.5082 -0.4283 -0.3132 -0.2174 -0.1451 1.4359 1.5904 4.1447 4.1478 5.5794 5.7269 5.9960 6.0787 13.9641 13.9771 15.4351 15.4401 17.0236 17.2250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1056 PWs) bands (ev): -3.1891 -3.1351 -1.1339 -1.0723 -0.8404 -0.5199 -0.5084 -0.4205 -0.2057 -0.1356 1.0235 1.2254 3.8150 3.8443 5.9081 5.9910 7.4872 7.5129 13.9423 13.9605 14.6087 14.6175 16.6648 16.7288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1058 PWs) bands (ev): -3.1977 -3.1475 -1.1297 -1.1129 -0.8101 -0.5493 -0.5188 -0.4020 -0.1721 -0.1515 1.0280 1.2148 3.5674 3.5894 6.4220 6.5177 7.3178 7.4143 13.9748 14.0120 14.5442 14.5912 16.6352 16.7086 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 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1054 PWs) bands (ev): -3.1704 -3.1109 -1.0860 -1.0533 -0.8921 -0.5184 -0.4575 -0.4108 -0.1831 -0.1727 1.0884 1.2801 4.1618 4.1884 5.5500 5.6474 6.9971 7.0908 14.1774 14.2161 14.8035 14.8291 16.3229 16.4221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1050 PWs) bands (ev): -3.1541 -3.0966 -1.0998 -0.9906 -0.9071 -0.5229 -0.4347 -0.3401 -0.2368 -0.1238 1.2196 1.3850 4.0744 4.0921 5.6529 5.7737 6.6059 6.7086 13.6346 13.6571 15.1083 15.1153 16.7406 16.8256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1043 PWs) bands (ev): -3.1477 -3.0942 -1.1269 -0.9488 -0.8964 -0.4811 -0.4504 -0.3370 -0.2541 -0.0955 1.2833 1.4448 4.0410 4.0620 5.3489 5.4666 6.9319 6.9528 13.1727 13.1797 15.0265 15.0375 17.1629 17.2079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2401 ev ! total energy = -112.47975853 Ry Harris-Foulkes estimate = -112.47975839 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.88616705 Ry hartree contribution = 27.24365686 Ry xc contribution = -27.19132173 Ry ewald contribution = -82.64584081 Ry smearing contrib. (-TS) = -0.00008581 Ry convergence has been achieved in 10 iterations Writing output data file CdC.save init_run : 4.93s CPU 24.20s WALL ( 1 calls) electrons : 35.42s CPU 38.71s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 3.59s WALL ( 1 calls) potinit : 0.44s CPU 2.45s WALL ( 1 calls) Called by electrons: c_bands : 27.92s CPU 28.81s WALL ( 11 calls) sum_band : 5.42s CPU 5.98s WALL ( 11 calls) v_of_rho : 0.35s CPU 1.40s WALL ( 11 calls) v_h : 0.15s CPU 0.16s WALL ( 11 calls) v_xc : 0.19s CPU 0.71s WALL ( 11 calls) newd : 1.14s CPU 1.97s WALL ( 11 calls) mix_rho : 0.39s CPU 1.30s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.15s WALL ( 1495 calls) cegterg : 26.84s CPU 27.05s WALL ( 715 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.41s WALL ( 715 calls) addusdens : 0.49s CPU 0.59s WALL ( 11 calls) Called by *egterg: h_psi : 16.30s CPU 17.53s WALL ( 2609 calls) s_psi : 0.80s CPU 1.16s WALL ( 2609 calls) g_psi : 0.01s CPU 0.02s WALL ( 1829 calls) cdiaghg : 5.25s CPU 5.16s WALL ( 2479 calls) cegterg:over : 1.79s CPU 1.43s WALL ( 1829 calls) cegterg:upda : 0.06s CPU 0.14s WALL ( 1829 calls) cegterg:last : 0.01s CPU 0.07s WALL ( 715 calls) Called by h_psi: h_psi:vloc : 14.10s CPU 14.94s WALL ( 2609 calls) h_psi:vnl : 2.19s CPU 2.57s WALL ( 2609 calls) add_vuspsi : 0.25s CPU 0.76s WALL ( 2609 calls) General routines calbec : 2.65s CPU 2.17s WALL ( 3324 calls) fft : 1.04s CPU 2.07s WALL ( 335 calls) ffts : 0.07s CPU 0.07s WALL ( 88 calls) fftw : 16.01s CPU 16.61s WALL ( 200800 calls) interpolate : 0.18s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 11.92s CPU 12.50s WALL ( 201223 calls) PWSCF : 0m46.23s CPU 1m41.09s WALL This run was terminated on: 8:26:11 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=